Molecule ID: 122391318

IUPAC Name: (2R)-2-[2-[(5R,6R,7S,9S,18R,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-16,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid

Description: The molecule is a fumonisin with formula C34H59NO14, originally isolated from Aspergillus niger and also found in unprocessed coffee beans. It has a role as an Aspergillus metabolite. It is a fumonisin, a triol and a primary amino compound.

SMILES: CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCCC(O)C(O)[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O

SELFIES: [C][C][C][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=N][C][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][C][N][O][C][=Branch1][C][=O][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

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

Molecular Properties:
- Polar Surface Area: 289.0 Ų
- LogP: 0.2