Molecule ID: 49792039

IUPAC Name: [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-phosphonooxycyclohexyl]oxyoxan-2-yl]methyl hydrogen phosphate

Description: The molecule is a phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the M(IP)2Cs), and is a product of their catabolism. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a mannosylinositol phosphorylceramide. It is a conjugate acid of a mannose-(1D-myo-inositol 1-phosphate)2(3-).

SMILES: O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O][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@@H1][Ring2][Ring1][=Branch2][O]

InChI: InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/t2-,3-,4+,5?,6-,7+,8-,9-,10-,11-,12+,13-,14+,15?,16-,17-,18?/m1/s1

Molecular Properties:
- Polar Surface Area: 384.0 Ų
- LogP: -10.8