Molecule ID: 46931181

IUPAC Name: [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

Description: The molecule is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-hexacosanoylsphinganine. It is a conjugate acid of an Ins-1-P-Cer(d18:0/26:0)(1-).

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCC

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][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/t42-,43+,45?,46-,47+,48+,49+,50?/m0/s1

Molecular Properties:
- Polar Surface Area: 206.0 Ų
- LogP: 15.0