Basic information
- CAS
117415-48-2- Standard SMILES
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@H](O)C[C@@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)O)C(=O)O- InChIKey
ADACAMXIRQREOB-XUJMDKETSA-N- Molecular formula
- C36H61NO16
- Average molar mass
- 763.9 g/mol
- Monoisotopic mass
- 763.39903486
Overview
Fumonisin A1 is a fumonisin.
Names & identifiers
- Preferred name
- Fumonisin A1
- IUPAC
- (2R)-2-[2-[(5R,6R,7S,9S,11R,16S,18R,19R)-19-acetamido-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
- English name
- fumonisin A1
- Molecular formula
- C36H61NO16
- Molecular weight
- 763.87
Names & synonyms
Fumonisin A1117415-48-2TA422003JXDTXSID40151782(2R)-2-[2-[(5R,6R,7S,9S,11R,16S,18R,19R)-19-acetamido-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid(2R)-2-(2-((5R,6R,7S,9S,11R,16S,18R,19R)-19-acetamido-6-((3R)-3,4-dicarboxybutanoyl)oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl)oxy-2-oxoethyl)butanedioic acidRefChem:141695DTXCID4074273(2R)-2-(2-((5R,6R,7S,9S,11R,16R,18S,19S)-19-acetamido-6-((3R)-3,4-dicarboxybutanoyl)oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl)oxy-2-oxoethyl)butanedioic acidUNII-TA422003JXSCHEMBL30952873CHEBI:184800
Show more names
1,2,3-Propanetricarboxylic acid, 1,1'-[1-[(2S,4R,9R,11S,12S)-12-(acetylamino)-4,9,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester, (2R,2'R)-
1,1'-(1-(12-Acetylamino-4,9,11-trihydroxy-2-methyltridecyl)-2-(1-methylpentyl)-1,2-ethanediyl) 1,2,3-propanetricarboxylateQ27289864(2R,2'R)-2,2'-{[(5R,6R,7S,9S,11R,16S,18R,19R)-19-Acetamido-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid1,2,3-PROPANETRICARBOXYLIC ACID, 1,1'-(1-((2S,4R,9R,11S,12S)-12- ACETYLAMINO-4,9,11-TRIHYDROXY-2-METHYLTRIDECYL)-2-((1R)-1-METHYLPENTYL)-1,2-ETHANEDIYL) ESTER,(2R,2'R)-1,2,3-Propanetricarboxylic acid, 1,1'-(1-((2S,4R,9R,11S,12S)-12-acetylamino-4,9,11-trihydroxy-2-methyltridecyl)-2-((1R)-1-methylpentyl)-1,2-ethanediyl) ester, (2R,2'R)-
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 292 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 32
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,180
Physicochemical properties
- Boiling point
- 984.5 · 984.5±65.0 °C(Predicted)
- Density
- 1.251 · 1.251±0.06 g/cm3(Predicted)
- pka
- 3 · 3+-.0.23(Predicted)
- FDA UNII
- 422003 JX · TA422003JX
Chemistry & industry
Suppliers2 total
青岛贞开生物医药技术有限公司0532-58268781 18561687109 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Fumonisin A1 is a fumonisin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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