Molecule ID: 92136181

IUPAC Name: (2R)-2-[(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl]hexacosanoic acid

Description: The molecule is a C85 alpha-mycolic acid produced by Mycobacterium tuberculosis having a C58 meromycolic chain with one cis cyclopropyl function, one methoxy function and one methyl subsituent, and a saturated C24 alpha-branch. It has a role as a bacterial metabolite and an allergen. It is a mycolic acid and a hydroxy fatty acid.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC

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][C][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][O][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-30-34-38-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-41-40-44-50-56-62-68-74-81-78-80(81)73-67-61-55-49-43-37-33-29-28-31-35-39-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-32-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79?,80?,81?,82-,83-,84?/m1/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 40.2