XPX
Summary
| Name: | (2R)-3-[(HYDROXY{[(2R,3R,5S,6R)-3,4,5-TRIHYDROXY-2,6-BIS(ALPHA-D-MANNOPYRANOSYLOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]PROPAN E-1,2-DIYL DIHEXADECANOATE |
| Synonyms: | 2,6-(DI-O-D-MANNOPYRANOSYL)-1-O-(1,2-DI-O-PALMITOYL-SN-GLYCERO-3-PHOSPHORYL)-D-MYO-INOSITOL |
| Formula: | C53 H99 O23 P |
| Formal charge: | 0 |
| Formula weight: | 1135.313 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-3-{[(R)-hydroxy{[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis(alpha-D-mannopyranosyloxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate |
| OpenEye OEToolkits | 1.5.0 | [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC3C(OC1OC(C(O)C(O)C1O)CO)C(O)C(O)C(O)C3OC2OC(CO)C(O)C(O)C2O)CCCCCCCCCCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)O[C@@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)OC(=O)CCCCCCCCCCCCCCC |
| SMILES | CACTVS | 3.341 | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)OC(=O)CCCCCCCCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC1[C@@H]([C@@H](C([C@@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)CCCCCCCCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C53H99O23P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(56)69-33-35(71-39(57)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-70-77(67,68)76-51-49(74-52-47(65)42(60)40(58)36(31-54)72-52)45(63)44(62)46(64)50(51)75-53-48(66)43(61)41(59)37(32-55)73-53/h35-37,40-55,58-66H,3-34H2,1-2H3,(H,67,68)/t35-,36-,37-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49-,50-,51-,52-,53-/m1/s1 |
| InChIKey | InChI | 1.03 | XGAHMXUNNQXCDP-FKPQOHGQSA-N |
