Molecule ID: 91972300

IUPAC Name: (2R)-2-[(1R)-1-hydroxy-14-[2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl]tetradecyl]hexacosanoic acid

Description: The molecule is a C80 alpha-mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-14-{2-[14-(2-icosylcyclopropyl)tetradecyl]cyclopropyl}tetradecyl]hexacosanoate.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-35-39-45-51-57-63-69-77-73-76(77)68-62-56-50-44-38-34-33-37-43-49-55-61-67-75-72-74(75)66-60-54-48-42-36-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)/t74?,75?,76?,77?,78-,79-/m1/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 38.7