Molecule ID: 70678697

IUPAC Name: [(2R,3S,4S,5S,6S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-oxidophosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

Description: The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0).

SMILES: CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[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)[C@H](O)C(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][Branch1][C][O-1][=N][C@@H1][Branch2][#Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][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@@H1][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][C@H1][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(63)61-40(44(64)41(62)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-81-87(77,78)86-59-55(75)51(71)50(70)54(74)58(59)84-60-56(76)46(66)45(65)42(83-60)39-82-88(79,80)85-57-52(72)48(68)47(67)49(69)53(57)73/h40-42,44-60,62,64-76H,3-39H2,1-2H3,(H,61,63)(H,77,78)(H,79,80)/p-2/t40-,41?,42+,44-,45+,46-,47?,48-,49+,50+,51+,52+,53+,54-,55+,56-,57?,58+,59+,60-/m0/s1

Molecular Properties:
- Polar Surface Area: 448.0 Ų
- LogP: 6.6