Cobalamin (CED0001832)

Record Information
Version1.0
Creation Date2016-05-26 05:41:09 UTC
Update Date2026-05-14 19:40:40 UTC
SynCED IDCED0001832
Secondary Accession Numbers
  • CHEM035354
Identification
Common NameCobalamin
ClassSmall Molecule
Description
Cobalamin belongs to the corrinoids, a subclass of tetrapyrroles and derivatives within the organic compounds. It is classified as an organoheterocyclic compound with the chemical formula C62H88CoN13O14P. With an average molecular weight of 1,329 g/mol, Cobalamin is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
alpha-(5,6-Dimethylbenzimidazolyl)cobamideChEBI
CblChEBI
Cobalamin (III)ChEBI
Cobalamin(1+)ChEBI
Cobalamin(III)ChEBI
a-(5,6-Dimethylbenzimidazolyl)cobamideGenerator
Α-(5,6-dimethylbenzimidazolyl)cobamideGenerator
5,6-Dimethyl-1-a-D-ribofuranosyl-1H-benzimidazoleHMDB
5,6-Dimethyl-1-a-D-ribofuranosylbenzimidazoleHMDB
5,6-Dimethyl-1-alpha-delta-ribofuranosyl-1H-benzimidazoleHMDB
5,6-Dimethyl-1-alpha-delta-ribofuranosylbenzimidazoleHMDB
Cob(III)alaminHMDB
CobalamineHMDB
Cobinamide ion(1+) dihydrogen phosphate (ester) inner salt 3'-esterHMDB
Cobinamide ion(1+) dihydrogen phosphate (ester) inner salt 3'-ester with 5,6-dimethyl-1-alpha-delta-ribofuranosyl-1H-benzimidazoleHMDB
HydroxominHMDB
RubiviteHMDB
Rubratope-57HMDB
Rubratope-60HMDB
RuviteHMDB
Vitamin b12HMDB
b 12, VitaminHMDB
b12, VitaminHMDB
CobalaminsHMDB
CyanocobalaminHMDB
EritronHMDB
Vitamin b 12HMDB
Chemical FormulaC62H88CoN13O14P
Average Molecular Mass1329.348 g/mol
Monoisotopic Mass1328.564 g/mol
CAS Registry Number13408-78-1
IUPAC Name(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1-diuid-15-olate
Traditional Name(10S,12R,13S,17R,23R,24R,25R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-46-hydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2lambda5,9,19,26,43lambda5,44lambda5,45lambda5-heptaaza-15lambda5-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3,5,7,27,29(44),32,34(45),37,39(43)-decaene-2,43,44,45-tetrakis(ylium)-1,1-diuid-15-olate
SMILES[Co+3].CC(CNC(=O)CCC1(C)C(CC(N)=O)C2[N-]\C1=C(C)/C1=N/C(=C\C3=N\C(=C(C)/C4=NC2(C)C(C)(CC(N)=O)C4CCC(N)=O)\C(C)(CC(N)=O)C3CCC(N)=O)/C(C)(C)C1CCC(N)=O)OP([O-])(=O)OC1C(CO)OC(C1O)N1C=NC2=C1C=C(C)C(C)=C2
InChI IdentifierInChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-2
InChI KeyNSLAUEAQDBERRV-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassCorrinoids
Direct ParentCobalamin derivatives
Alternative Parents
Substituents
  • Cobalamin
  • Metallotetrapyrrole skeleton
  • 1-ribofuranosylbenzimidazole
  • Pentose phosphate
  • N-glycosyl compound
  • Glycosyl compound
  • Monosaccharide phosphate
  • Pentose monosaccharide
  • Benzimidazole
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Monosaccharide
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Benzenoid
  • Fatty amide
  • Fatty acyl
  • Pyrroline
  • Pyrrolidine
  • Imidazole
  • Azole
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Carboxamide group
  • Ketimine
  • Oxacycle
  • Azacycle
  • Organic transition metal salt
  • Carbene-type 1,3-dipolar compound
  • Carboxylic acid derivative
  • Alcohol
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Imine
  • Primary alcohol
  • Organic salt
  • Organic cobalt salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0018 g/LALOGPS
logP0.61ALOGPS
logP-14ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)1.82ChemAxon
pKa (Strongest Basic)-0.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area417 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity337.47 m³·mol⁻¹ChemAxon
Polarizability132.05 ųChemAxon
Number of Rings12ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-2031000095-b9bf39827ae83761ccb6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4j-2393000063-424c175511ddc5e4d2feNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9740000051-7d6903b2dd8881008344Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
inflammationHas Therapeutic Effect OnNot AvailableNot AvailablePMC8706646
alcohol dependenceElevated in Blood InincreaseNot AvailablePMC10305463
dementiaAssociated With?Not AvailableA cognitive disorder resulting from a loss of brain function affecting memory, thinking, language, judgement and behavior. (DO)PMC8226782
anemiaAssociated With?Not AvailableA disorder characterized by a reduction in the amount of hemoglobin in 100 ml of blood. Signs and symptoms of anemia may include pallor of the skin and mucous membranes, shortness of breath, palpitations of the heart, soft systolic murmurs, lethargy, and fatigability. (NCI CTCAE)PMC9445663 , PMC7716604
fatigueHas Therapeutic Effect OnNot AvailableA disorder characterized by a state of generalized weakness with a pronounced inability to summon sufficient energy to accomplish daily activities. (NCI CTCAE)PMC12291744
strokeHas Therapeutic Effect OnNot AvailableNot AvailablePMC6047338
hypothyroidismDecreased in Blood IndecreaseNot AvailablePMC7152208
male infertilityHas Therapeutic Effect OnNot AvailableNot AvailablePMC10608597
chronic myeloid leukemiaElevated in Blood InincreaseChronic myelogenous leukemia (CML), also known as chronic myeloid leukemia, is a cancer of the white blood cells. It is a form of leukemia characterized by the increased and unregulated growth of myeloid cells in the bone marrow and the accumulation of these cells in the blood. CML is a clonal bone marrow stem cell disorder in which a proliferation of mature granulocytes (neutrophils, eosinophils and basophils) and their precursors is found. It is a type of myeloproliferative neoplasm associated with a characteristic chromosomal translocation called the Philadelphia chromosome. CML accounts for 15–25% of all adult leukemias and 14% of leukemias overall (including the pediatric population, where CML is less common). CML is more common in males than in females (male to female ratio of 1.4:1) and appears more commonly in the elderly with a median age at diagnosis of 65 years.PMC10305463
neuropathyAssociated With?Not AvailableA nervous system disease that is located in nerves or nerve cells. (do).PMC13164107
kidney failureElevated in Blood InincreaseNot AvailablePMC10305463
pancytopeniaAssociated With?decreaseNot AvailablePMC7152208
acute promyelocytic leukemiaIs Biomarker OfNot AvailableAn acute myeloid leukemia characterized by accumulation of promyelocytes in the bone marrow and by a translocation between chromosomes 15 and 17. (DO)PMC10305463
pernicious anemiaAssociated With?Not AvailableA disorder characterized by low levels of red blood cells due to a vitamin b12 deficiency.PMC7152208
Cell DeathHas Therapeutic Effect OnNot AvailableNot AvailablePMC10305463
Oxidative StressAssociated With?Not AvailableNot AvailablePMC12567870
psychiatric disorderAssociated With?Not AvailableNot AvailablePMC8226782
Mental deteriorationAssociated With?Not AvailableNot AvailablePMC8226782
ManiaAssociated With?Not AvailableNot AvailablePMC8226782
adult respiratory distress syndromeHas Therapeutic Effect OnNot AvailableNot AvailablePMC8813210
psychotic disorderAssociated With?Not AvailableNot AvailablePMC8226782
megaloblastic anemiaAssociated With?Not AvailableNot AvailablePMC7152208 , PMC7152208
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC9600381 , PMC8123684
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.Food, food processing & cookwarePubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000616Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs01143DietFood, food processing & cookwarePMC11449954 , PMC7607653
CEDs01144FoodFood, food processing & cookwarePMC8226782
CEDs01148MilkFood, food processing & cookwarePMC12641879 , PMC8226782
CEDs01157FoodsFood, food processing & cookwarePMC8123684
CEDs01160CerealsFood, food processing & cookwarePMC13006240
CEDs01170EggsFood, food processing & cookwarePMC12830131
CEDs01171MeatFood, food processing & cookwarePMC9988266 , PMC9497824
CEDs01177BreadFood, food processing & cookwarePMC8226782
CEDs01178DairyFood, food processing & cookwarePMC13164114
CEDs01188FlourFood, food processing & cookwarePMC8226782 , PMC6071971
CEDs01211Food MatrixFood, food processing & cookwarePMC13415995
CEDs01259Meat ProductsFood, food processing & cookwarePMC9497824
CEDs01284Cereal-based ProductsFood, food processing & cookwarePMC13164114
CEDs01298Food MatricesFood, food processing & cookwarePMC8123684
CEDs01334Cereal ProductsFood, food processing & cookwarePMC6567126
CEDs01397Edible MushroomsFood, food processing & cookwarePMC8226782
CEDs01430Breakfast CerealsFood, food processing & cookwarePMC8226782
CEDs01452Plant FoodsFood, food processing & cookwarePMC8226782
CEDs01472Animal-derived FoodsFood, food processing & cookwarePMC8226782
CEDs02261Sea WaterAquatic systems & sedimentsPMC11876455
CEDs02264SedimentAquatic systems & sedimentsPMC11608146 , PMC11608146
CEDs02280OceanAquatic systems & sedimentsPMC8123684 , PMC11608146
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Methionine synthase structureClick to view 3D structureMethionine synthaseP13009Escherichia coli (strain K12)KnownNot Available
Cobalamin binding intrinsic factor structureClick to view 3D structureCobalamin binding intrinsic factorP27352HumansKnownNot Available
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansKnownNot Available
Glutamine--tRNA ligase structureClick to view 3D structureGlutamine--tRNA ligaseP00962Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.203 Low confidence
Statistical Significance
0.0075
Supporting Reference Compounds
1
E-value
58.2312
N-alpha-acetyltransferase 40 structureClick to view 3D structureN-alpha-acetyltransferase 40Q86UY6HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.205 Low confidence
Statistical Significance
0.009
Supporting Reference Compounds
2
E-value
70.2978
Ribonuclease pancreatic structureClick to view 3D structureRibonuclease pancreaticP07998HumansPredicted (SEA)
Prediction Confidence Score
0.199
Applicability Domain
0.199 Low confidence
Statistical Significance
0.0073
Supporting Reference Compounds
1
E-value
56.9078
Non-secretory ribonuclease structureClick to view 3D structureNon-secretory ribonucleaseP10153HumansPredicted (SEA)
Prediction Confidence Score
0.199
Applicability Domain
0.199 Low confidence
Statistical Significance
0.0073
Supporting Reference Compounds
1
E-value
56.9078
Click to view 3D structureHistone acetyltransferase GCN5Q245K9Tetrahymena thermophila (strain SB210)Predicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.197 Low confidence
Statistical Significance
0.0151
Supporting Reference Compounds
2
E-value
117.864
Click to view 3D structureProtein arginine N-methyltransferase 7Q9NVM4HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.201 Low confidence
Statistical Significance
0.0266
Supporting Reference Compounds
22
E-value
207.079
Histone-arginine methyltransferase CARM1 structureClick to view 3D structureHistone-arginine methyltransferase CARM1Q86X55HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.201 Low confidence
Statistical Significance
0.136
Supporting Reference Compounds
43
E-value
1058.98
Protein arginine N-methyltransferase 5 structureClick to view 3D structureProtein arginine N-methyltransferase 5O14744HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.201 Low confidence
Statistical Significance
0.0678
Supporting Reference Compounds
33
E-value
528.207
Protein arginine N-methyltransferase 9 structureClick to view 3D structureProtein arginine N-methyltransferase 9Q6P2P2HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.201 Low confidence
Statistical Significance
0.0131
Supporting Reference Compounds
10
E-value
101.671
Protein arginine N-methyltransferase 1 structureClick to view 3D structureProtein arginine N-methyltransferase 1Q99873HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.201 Low confidence
Statistical Significance
0.074
Supporting Reference Compounds
45
E-value
576.24
Protein arginine N-methyltransferase 8 structureClick to view 3D structureProtein arginine N-methyltransferase 8Q9NR22HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.201 Low confidence
Statistical Significance
0.0589
Supporting Reference Compounds
24
E-value
458.454
Click to view 3D structureAminoglycoside acetyltransferaseQ70E71Enterococcus duransPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.191 Low confidence
Statistical Significance
0.0052
Supporting Reference Compounds
1
E-value
40.7151
1,4-dihydroxy-2-naphthoyl-CoA synthase structureClick to view 3D structure1,4-dihydroxy-2-naphthoyl-CoA synthaseP9WNP5Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.19 Low confidence
Statistical Significance
0.007
Supporting Reference Compounds
1
E-value
54.2609
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.204 Low confidence
Statistical Significance
0.7256
Supporting Reference Compounds
303
E-value
5648.43
Click to view 3D structureCaM kinase I alphaO04417Zea maysPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0224
Supporting Reference Compounds
1
E-value
174.771
2-dehydropantoate 2-reductase structureClick to view 3D structure2-dehydropantoate 2-reductaseP0A9J4Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.187 Low confidence
Statistical Significance
0.007
Supporting Reference Compounds
2
E-value
54.8059
Aspartate--tRNA ligase structureClick to view 3D structureAspartate--tRNA ligaseP21889Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.187 Low confidence
Statistical Significance
0.0087
Supporting Reference Compounds
1
E-value
67.4953
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.204 Low confidence
Statistical Significance
0.4852
Supporting Reference Compounds
174
E-value
3777.56
P2Y purinoceptor 1 structureClick to view 3D structureP2Y purinoceptor 1P47900HumansPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.197 Low confidence
Statistical Significance
0.1554
Supporting Reference Compounds
42
E-value
1209.62
Click to view 3D structureP2Y purinoceptor 1P49651Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.205 Low confidence
Statistical Significance
0.0092
Supporting Reference Compounds
9
E-value
71.3877
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.195 Low confidence
Statistical Significance
0.7919
Supporting Reference Compounds
391
E-value
6165.27
Click to view 3D structureP2Y purinoceptor 1P49652Meleagris gallopavoPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.185 Low confidence
Statistical Significance
0.0125
Supporting Reference Compounds
19
E-value
97.1558
S-adenosylmethionine synthase isoform type-1 structureClick to view 3D structureS-adenosylmethionine synthase isoform type-1P13444Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.182 Low confidence
Statistical Significance
0.0081
Supporting Reference Compounds
1
E-value
63.1357
Serine--tRNA ligase structureClick to view 3D structureSerine--tRNA ligaseP0A8L1Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.19 Low confidence
Statistical Significance
0.0092
Supporting Reference Compounds
3
E-value
71.3877
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.188 Low confidence
Statistical Significance
0.7814
Supporting Reference Compounds
302
E-value
6083.45
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0002174
FooDB IDFDB022886
Phenol Explorer IDNot Available
KNApSAcK IDC00001534
BiGG IDNot Available
BioCyc IDNot Available
METLIN ID6527
PDB IDNot Available
Wikipedia LinkCobalamin
Chemspider ID5256728
ChEBI ID28911
PubChem Compound ID6857388
Kegg Compound IDC05776
YMDB IDYMDB16147
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available