Molecule ID: 91972284

IUPAC Name: (2R,3R)-2-ethyl-4-[2-[(Z)-4-(2-ethylcyclopropyl)but-2-enyl]cyclopropyl]-3-hydroxybutanoate

Description: The molecule is the conjugate base of alpha-mycolic acid type-3 (V'). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a cis C=C double bond and another distal cis-cyclopropyl group in the meromycolic chain.

SMILES: CCC1CC1C/C=C\CC1CC1C[C@@H](O)[C@@H](CC)C(=O)[O-]

SELFIES: [C][C][C][C][C][Ring1][Ring1][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/C18H30O3/c1-3-12-9-13(12)7-5-6-8-14-10-15(14)11-17(19)16(4-2)18(20)21/h5-6,12-17,19H,3-4,7-11H2,1-2H3,(H,20,21)/p-1/b6-5-/t12?,13?,14?,15?,16-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 60.4 Ų
- LogP: 5.0