Molecule ID: 91972260

IUPAC Name: (2R,3R)-2-ethyl-3-hydroxy-4-[2-[(Z,6S)-6-methyl-5-oxooct-2-enyl]cyclopropyl]butanoate

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-cyclopropyl group followed by a cis C=C double bond and a distal oxo group in the meromycolic chain.

SMILES: CC[C@H](C)C(=O)C/C=C\CC1CC1C[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][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C18H30O4/c1-4-12(3)16(19)9-7-6-8-13-10-14(13)11-17(20)15(5-2)18(21)22/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,21,22)/p-1/b7-6-/t12-,13?,14?,15+,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 3.9