Molecule ID: 91972272

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

Description: The molecule is the conjugate base of methoxymycolic acid type-3 (IX). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.

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

SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][/C][=C][\C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1][O][C]

InChI: InChI=1S/C15H28O4/c1-5-11(3)14(19-4)10-8-7-9-13(16)12(6-2)15(17)18/h7-8,11-14,16H,5-6,9-10H2,1-4H3,(H,17,18)/p-1/b8-7-/t11-,12+,13+,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.6 Ų
- LogP: 3.5