Molecule ID: 91972254

IUPAC Name: (E,2R,3R,10S)-2-ethyl-3-hydroxy-5,10-dimethyl-9-oxododec-6-enoate

Description: The molecule is the conjugate base of ketomycolic acid type-2 (XII). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.

SMILES: CC[C@H](C)C(=O)C/C=C/C(C)C[C@@H](O)[C@@H](CC)C(=O)[O-]

SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][/C][=C][/C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C16H28O4/c1-5-12(4)14(17)9-7-8-11(3)10-15(18)13(6-2)16(19)20/h7-8,11-13,15,18H,5-6,9-10H2,1-4H3,(H,19,20)/p-1/b8-7+/t11?,12-,13+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 3.4