(2R)-2-(2-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid



Compound number:
MolPort-023-276-664
CAS number: 116355-83-0
IUPAC:
(2R)-2-(2-{[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid
IUPAC traditional:
fumonisin B1
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)N)OC(=O)C[C@@H](CC(O)=O)C(O)=O
InChI key:
UVBUBMSSQKOIBE-DSLOAKGESA-N
Molecular formula:
C34H59NO15
Molecular weight: 721.838
Solubility: not available

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More Information

Compound Identifiers
Compound number: MolPort-023-276-664
CAS number: 116355-83-0

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000004262459
(2R,2?R)-1,2,3-propanetricarboxylic acid, 1,1?-[(1S,2R)-1-[(2S,4R,9R,11S,12S)-12-amino-4,9,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] ester
Fumonisin B1

InChI
InChI: 1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
InChI key: UVBUBMSSQKOIBE-DSLOAKGESA-N

Calculated Properties
Molecular formula: C34H59NO15
Molecular weight: 721.838

Other

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