Molecule ID: 91972258

IUPAC Name: (Z,2R,3R)-2-ethyl-3-hydroxy-7-[2-[(3S)-3-methyl-2-oxopentyl]cyclopropyl]hept-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 followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a mycolate, a branched-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a ketomycolic acid type-3 (XIII').

SMILES: CC[C@H](C)C(=O)CC1CC1C/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][Ring1][Ring1][C][/C][=C][\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)17(20)11-14-10-13(14)8-6-7-9-16(19)15(5-2)18(21)22/h6-7,12-16,19H,4-5,8-11H2,1-3H3,(H,21,22)/p-1/b7-6-/t12-,13?,14?,15+,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 3.8