Fumonisin B4 (CED0022425)

Record Information

Version

1.0

Creation Date

2016-05-26 04:40:30 UTC

Update Date

2026-04-06 02:26:28 UTC

SynCED ID

CED0022425

Secondary Accession Numbers

CHEM034112

Identification

Common Name

Fumonisin B4

Class

Small Molecule

Description

Fumonisin B4 is an organic compound with the chemical formula C34H59NO13. Fumonisin B4 belongs to the fumonisins, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 689.83 g/mol, Fumonisin B4 is a heavy molecule. This compound is found in or released from 13 recorded sources across several industrial and consumer sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, wires and cables, batteries, printed circuit boards, and one additional source. It is also found in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. Other recorded sources include food packaging within the food, food processing and cookware sector, as well as medical devices in the healthcare, pharmaceuticals and veterinary products sector. Additionally, the compound is present in lubricants used in energy, oil and gas, as well as industrial manufacturing and chemical processing, along with one more sector. Recorded routes of exposure for Fumonisin B4 include inhalation, oral, and touch.

Contaminant Type

Mycotoxin
PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-18-hydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioate	HMDB

Chemical Formula

C₃₄H₅₉NO₁₃

Average Molecular Mass

689.831 g/mol

Monoisotopic Mass

689.399 g/mol

CAS Registry Number

136379-60-7

IUPAC Name

2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-18-hydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

Traditional Name

2-[2-({19-amino-6-[(3,4-dicarboxybutanoyl)oxy]-18-hydroxy-5,9-dimethylicosan-7-yl}oxy)-2-oxoethyl]butanedioic acid

SMILES

CCCCC(C)C(OC(=O)CC(CC(O)=O)C(O)=O)C(CC(C)CCCCCCCCC(O)C(C)N)OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C34H59NO13/c1-5-6-14-22(3)32(48-31(42)20-25(34(45)46)18-29(39)40)27(47-30(41)19-24(33(43)44)17-28(37)38)16-21(2)13-11-9-7-8-10-12-15-26(36)23(4)35/h21-27,32,36H,5-20,35H2,1-4H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)

InChI Key

WYYKRDVIBOEORL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fumonisins. These are diesters of propane-1,2,3-tricarboxylic acid (TCA) and similar long-chain aminopolyol backbones (for FB1: 2S-amino-12S,16R-dimethyl-3S,5R,10R,14S,15R-pentahydroxyeicosane). Structurally, fumonisins resemble the sphingoid bases sphinganine (SA) and sphingosine (SO) to which TCA groups have been added at the C-14 and C-15 positions.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Fumonisins

Direct Parent

Fumonisins

Alternative Parents

Substituents

Fumonisin skeleton
Fumonisin-skeleton
Hexacarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Amino acid
Secondary alcohol
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

mycotoxin (PMC11125880 , PMC11125880 )?A chemical substance naturally produced by fungi and poisonous to other organisms

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.006 g/L	ALOGPS
logP	0.32	ALOGPS
logP	2.18	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	9.83	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	248.05 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	172.41 m³·mol⁻¹	ChemAxon
Polarizability	75.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-9110033000-40b57f3accbb8d106156	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0hb9-0000019000-b3521ab2918949126c96	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06vi-1100149000-5ab30efe35b395ae6da6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08g1-6614889000-f2405877172adbec8229	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00bl-0100029000-15212972a4ebcaffe85f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01t9-0200149000-a478dd027943f0ac1a36	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bw9-5902352000-fc082d51533b19b4bd6b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-0000009000-e6548f828e1e9239bb78	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uk9-1200329000-b80be33e6b60f2004d64	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4u-7859530000-3b14334a7546998f5e78	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fki-0100009000-54d737da63fc1bf22473	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-6900056000-060995de00a3c16a7c0b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-5910110000-ea78967593221948217e	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6372.0 Log mg/kg [3600:11000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000120	Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.	Electrical & Electronic Equipment	Not Available
CEDs000121	Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.	Electrical & Electronic Equipment	Not Available
CEDs000125	Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.	Electrical & Electronic Equipment	Not Available
CEDs000130	Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.	Electrical & Electronic Equipment	Not Available
CEDs000138	Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.	Energy, oil & gas	Not Available
CEDs000147	Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.	Food, food processing & cookware	Not Available
CEDs000174	Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.	Industrial manufacturing & chemical processing	Not Available
CEDs000234	Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000451	Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.	Textiles, leather & furnishings	Not Available
CEDs000454	Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.	Textiles, leather & furnishings	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000492	Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.	Electrical & Electronic Equipment	Not Available
CEDs000493	Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.	Electrical & Electronic Equipment	Not Available
CEDs000545	Food 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 & cookware	PubChem
CEDs00755	Maize	Agriculture & land management	PMC6962185
CEDs00775	Feeds	Agriculture & land management	PMC6962185
CEDs01144	Food	Food, food processing & cookware	PMC8230461
CEDs01157	Foods	Food, food processing & cookware	PMC6962185 , PMC6962185
CEDs01182	Coffee Beans	Food, food processing & cookware	PMC10537527
CEDs01302	Wine	Food, food processing & cookware	PMC6962185

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.317 Statistical Significance 2.40e-04 Supporting Reference Compounds 1 E-value 1.86838
Click to view 3D structure	Proteasome component C5	P23724	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.247 Low confidence Statistical Significance 0.0177 Supporting Reference Compounds 1 E-value 138.105
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.28 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 10 E-value 15.0249
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.28 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 8 E-value 12.6894
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.26 Low confidence Statistical Significance 0.0114 Supporting Reference Compounds 11 E-value 88.6703
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.25 Low confidence Statistical Significance 0.0123 Supporting Reference Compounds 45 E-value 95.4431
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.259 Low confidence Statistical Significance 0.1977 Supporting Reference Compounds 89 E-value 1539.16
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.1268
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.229 Low confidence Statistical Significance 0.2095 Supporting Reference Compounds 102 E-value 1631.33
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.212 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.5096
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.211 Low confidence Statistical Significance 0.0055 Supporting Reference Compounds 1 E-value 43.1285
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.211 Low confidence Statistical Significance 0.0316 Supporting Reference Compounds 1 E-value 246.159
Click to view 3D structure	Glutamyl aminopeptidase	Q07075	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.225 Low confidence Statistical Significance 0.0061 Supporting Reference Compounds 8 E-value 47.7994
Click to view 3D structure	Phospholipase C	P09598	Bacillus cereus	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.21 Low confidence Statistical Significance 0.0149 Supporting Reference Compounds 1 E-value 115.762
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.233 Low confidence Statistical Significance 0.0274 Supporting Reference Compounds 13 E-value 212.995
Click to view 3D structure	Diacylglycerol lipase-alpha	Q9Y4D2	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.212 Low confidence Statistical Significance 0.0859 Supporting Reference Compounds 35 E-value 668.569
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.215 Low confidence Statistical Significance 0.0087 Supporting Reference Compounds 26 E-value 67.8845
Click to view 3D structure	Nuclear receptor subfamily 4 group A member 2	Q07917	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.213 Low confidence Statistical Significance 0.0037 Supporting Reference Compounds 3 E-value 28.8042
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.214 Low confidence Statistical Significance 0.2337 Supporting Reference Compounds 197 E-value 1819.41
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.214 Low confidence Statistical Significance 0.3196 Supporting Reference Compounds 127 E-value 2488.45
Click to view 3D structure	Serine/threonine-protein phosphatase PP1-alpha catalytic subunit	P62139	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.211 Low confidence Statistical Significance 2.00e-05 Supporting Reference Compounds 3 E-value 0.155698
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.232 Low confidence Statistical Significance 0.4107 Supporting Reference Compounds 192 E-value 3197.66
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.25 Low confidence Statistical Significance 0.1214 Supporting Reference Compounds 53 E-value 945.09
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.205 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 1 E-value 13.2344
Click to view 3D structure	Solute carrier organic anion transporter family member 2B1	Q9JHI3	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.213 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 2 E-value 20.3186