Molecule ID: 42608359

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

Description: The molecule is a fumonisin that is fumonisin B2 that is lacking hydroxy group located gamma- to the amino substituent. It has a role as an Aspergillus metabolite. It is a fumonisin, a primary amino compound, a secondary alcohol and a diester.

SMILES: CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCCCC[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][#Branch1][C][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][C][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/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)/t21-,22+,23-,24+,25+,26-,27-,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 248.0 Ų
- LogP: 2.5