Molecule ID: 124202358

IUPAC Name: 35-O-(2,3-dihydroxypropyl) 1-O-icosan-2-yl (E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioate

Description: The molecule is a mycolate ester formed by esterification of (14E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioic acid with the 1-OH of glycerol; produced by Mycobacterium phlei. It is a mycolate ester and a 1-monoglyceride.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)OCC(O)CO)C(O)CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(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][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][Branch1][C][O][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][C][C][C][C][C][C][C][=Branch1][C][=O][O][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/C83H162O7/c1-4-6-8-10-12-14-16-18-20-22-23-24-32-35-38-41-45-49-53-57-61-65-69-73-80(83(88)89-77-79(85)76-84)81(86)74-70-66-62-58-54-50-46-42-39-36-33-30-28-26-25-27-29-31-34-37-40-43-47-51-55-59-63-67-71-75-82(87)90-78(3)72-68-64-60-56-52-48-44-21-19-17-15-13-11-9-7-5-2/h29,31,78-81,84-86H,4-28,30,32-77H2,1-3H3/b31-29+

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 35.9