Molecule ID: 49792046

IUPAC Name: [(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxymethyl]oxan-2-yl]oxycyclohexyl] hydrogen phosphate

Description: The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosaonyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0).

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(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]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)[C@H](O)CCCCCCCCCCCCCCCCC

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][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][#Branch1][C][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][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

InChI: InChI=1S/C64H125NO25P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(67)63(80)65-44(45(66)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)42-85-91(81,82)90-62-58(78)54(74)53(73)57(77)61(62)88-64-59(79)49(69)48(68)47(87-64)43-86-92(83,84)89-60-55(75)51(71)50(70)52(72)56(60)76/h44-62,64,66-79H,3-43H2,1-2H3,(H,65,80)(H,81,82)(H,83,84)/t44-,45+,46?,47+,48+,49-,50?,51-,52+,53+,54+,55+,56+,57-,58+,59-,60?,61+,62+,64?/m0/s1

Molecular Properties:
- Polar Surface Area: 442.0 Ų
- LogP: 9.4