Molecule ID: 53630484

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

Description: The molecule is a ceramide phosphoinositol compound having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. It has a role as a Saccharomyces cerevisiae metabolite. It is an inositol phosphoceramide and a phytosphingosine 1-phosphate. It derives from a phytosphingosine and a myo-inositol. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2-OH-26:0)(1-).

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(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@@H](O)CCCCCCCCCCCCCC

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][C][O][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@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41-,42-,43-,44?,45-,46+,47+,48+,49?/m0/s1

Molecular Properties:
- Polar Surface Area: 247.0 Ų
- LogP: 13.1