Molecule ID: 91972256

IUPAC Name: (Z,2R,3R,9S)-2-ethyl-3-hydroxy-9-methyl-8-oxoundec-5-enoate

Description: The molecule is the conjugate base of ketomycolic acid type-3 (XIII). A class of mycolic acids characterized by the presence of a proximal cis 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@@H](O)[C@@H](CC)C(=O)[O-]

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

InChI: InChI=1S/C14H24O4/c1-4-10(3)12(15)8-6-7-9-13(16)11(5-2)14(17)18/h6-7,10-11,13,16H,4-5,8-9H2,1-3H3,(H,17,18)/p-1/b7-6-/t10-,11+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 2.7