3-[[(1s,3s,5s,6s,8s,10s,11s,13s,15s,16s,18s,20s,21s,23s,25s,26s,28s,30s,31s,33s,35s,36s,38s,40s,41r,42r,43r,44r,45r,46r,47r,48r,49r,50r,51r,52r,53r,54r,55r,56r)-10,15,20,25,30,35,40-heptakis(2-carboxyethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid (CED0311386)

Record Information
Version1.0
Creation Date2026-09-01 10:05:22 UTC
Update Date2026-09-01 10:05:22 UTC
Accession NumberCHEM357157
Identification
Common Name3-[[(1s,3s,5s,6s,8s,10s,11s,13s,15s,16s,18s,20s,21s,23s,25s,26s,28s,30s,31s,33s,35s,36s,38s,40s,41r,42r,43r,44r,45r,46r,47r,48r,49r,50r,51r,52r,53r,54r,55r,56r)-10,15,20,25,30,35,40-heptakis(2-carboxyethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid
ClassSmall Molecule
Description
3-[[(1s,3s,5s,6s,8s,10s,11s,13s,15s,16s,18s,20s,21s,23s,25s,26s,28s,30s,31s,33s,35s,36s,38s,40s,41r,42r,43r,44r,45r,46r,47r,48r,49r,50r,51r,52r,53r,54r,55r,56r)-10,15,20,25,30,35,40-heptakis(2-carboxyethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid has the chemical formula C72H112O48S8. With an average molecular weight of 2,002 g/mol, 3-[[(1s,3s,5s,6s,8s,10s,11s,13s,15s,16s,18s,20s,21s,23s,25s,26s,28s,30s,31s,33s,35s,36s,38s,40s,41r,42r,43r,44r,45r,46r,47r,48r,49r,50r,51r,52r,53r,54r,55r,56r)-10,15,20,25,30,35,40-heptakis(2-carboxyethylsulfanylmethyl)-41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-5-yl]methylsulfanyl]propanoic acid is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC72H112O48S8
Average Molecular MassNot Available
Monoisotopic Mass2000.409 g/mol
CAS Registry Number343306-71-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESC(CSCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O2)C(C9O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)O)O)C(=O)O
InChI IdentifierInChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1
InChI KeyWHRODDIHRRDWEW-VTHZAVIASA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ugi-7200000009-63accaae477a06871b7fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-5200000019-b72cfb46f740cacf49e2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-9100000005-696449cffd0cd8946691Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4j-1300000009-ab29e1c526dc14d33231Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-5900000015-f411d842cf0f66baddd5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-7900000028-ca1a59a511aee4b78647Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)1679.67
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)3199.6
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)4016.63
Click to view 3D structureMetabotropic glutamate receptor 2P31421Rattus norvegicusPredicted (SEA)2112.83
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)16.504
Glycine N-methyltransferase structureClick to view 3D structureGlycine N-methyltransferaseQ14749HumansPredicted (SEA)142.931
S-ribosylhomocysteine lyase structureClick to view 3D structureS-ribosylhomocysteine lyaseO34667Bacillus subtilis (strain 168)Predicted (SEA)1.55698
Betaine--homocysteine S-methyltransferase 1 structureClick to view 3D structureBetaine--homocysteine S-methyltransferase 1Q93088HumansPredicted (SEA)4.5931
Histone-lysine N-methyltransferase, H3 lysine-79 specific structureClick to view 3D structureHistone-lysine N-methyltransferase, H3 lysine-79 specificQ8TEK3HumansPredicted (SEA)45.4639
Protein arginine N-methyltransferase 5 structureClick to view 3D structureProtein arginine N-methyltransferase 5O14744HumansPredicted (SEA)78.6277
Protein arginine N-methyltransferase 3 structureClick to view 3D structureProtein arginine N-methyltransferase 3O60678HumansPredicted (SEA)67.5731
Click to view 3D structureS-methyl-5'-thioadenosine phosphorylaseQ9CQ65Mus musculusPredicted (SEA)50.4463
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)1138.39
Histone-arginine methyltransferase CARM1 structureClick to view 3D structureHistone-arginine methyltransferase CARM1Q86X55HumansPredicted (SEA)376.012
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)2062.54
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)9.73115
Click to view 3D structureProtein arginine N-methyltransferase 7Q9NVM4HumansPredicted (SEA)125.026
Click to view 3D structureL-histidine 2-aminobutanoyltransferaseQ9HUX4Pseudomonas aeruginosaPredicted (SEA)60.8002
Click to view 3D structureD-histidine 2-aminobutanoyltransferaseA0A0H3JXA8Staphylococcus aureus (strain Mu50 / ATCC 700699)Predicted (SEA)60.0996
Isoleucine--tRNA ligase structureClick to view 3D structureIsoleucine--tRNA ligaseP56690Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)Predicted (SEA)2.33548
Histone-lysine N-methyltransferase EHMT2 structureClick to view 3D structureHistone-lysine N-methyltransferase EHMT2Q96KQ7HumansPredicted (SEA)1214.99
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseP32584Saccharomyces cerevisiae S288cPredicted (SEA)5.2159
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)795.385
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)48.1887
Protein arginine N-methyltransferase 1 structureClick to view 3D structureProtein arginine N-methyltransferase 1Q99873HumansPredicted (SEA)583.48
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available