Molecule ID: 86289911

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

Description: The molecule is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as butanoyl. It is a 1-phosphatidyl-1D-myo-inositol and a butyrate ester. It derives from a butyric acid. It is a conjugate acid of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-).

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

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

InChI: InChI=1S/C17H31O13P/c1-3-5-10(18)27-7-9(29-11(19)6-4-2)8-28-31(25,26)30-17-15(23)13(21)12(20)14(22)16(17)24/h9,12-17,20-24H,3-8H2,1-2H3,(H,25,26)/t9-,12?,13-,14+,15-,16-,17?/m1/s1

Molecular Properties:
- Polar Surface Area: 210.0 Ų
- LogP: -2.8