Molecule ID: 53356742

IUPAC Name: [(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

Description: The molecule is a ceramide phosphoinositol compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC

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][Branch1][C][O][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/t41-,42?,44-,45?,46-,47+,48+,49+,50?/m0/s1

Molecular Properties:
- Polar Surface Area: 227.0 Ų
- LogP: 13.8