Molecule ID: 70678724

IUPAC Name: [(2S,3S)-3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] phosphate

Description: The molecule is a mannosylinositol phosphorylceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).

SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C([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](CO)[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][Branch1][C][O][C][Branch1][C][O-1][=N][C@@H1][Branch2][Branch1][Ring1][C][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@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][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/C54H106NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(58)53(67)55-39(43(59)40(57)35-33-31-29-27-25-16-14-12-10-8-6-4-2)38-70-74(68,69)73-52-49(65)47(63)46(62)48(64)51(52)72-54-50(66)45(61)44(60)42(37-56)71-54/h39-52,54,56-66H,3-38H2,1-2H3,(H,55,67)(H,68,69)/p-1/t39-,40?,41?,42+,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1

Molecular Properties:
- Polar Surface Area: 329.0 Ų
- LogP: 10.3