Molecule ID: 71296207

IUPAC Name: [(2R)-2-hydroxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

Description: The molecule is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a conjugate acid of a 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-).

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

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][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]

InChI: InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18-,20?,21-,22+,23-,24-,25?/m1/s1

Molecular Properties:
- Polar Surface Area: 203.0 Ų
- LogP: 2.3