GGD
Summary
| Name: | NONADEC-10-ENOIC ACID 2-[3,4-DIHYDROXY-6-HYDROXYMETHYL-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-TETRAHYDRO-PYRAN-2-YLOXY] -1-OCTADEC-9-ENOYLOXYMETHYL-ETHYL ESTER |
| Synonyms: | GLUCOSYL-GALACTOSYL DIACYL-GLYCEROL |
| Formula: | C52 H94 O15 |
| Formal charge: | 0 |
| Formula weight: | 959.294 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S)-2-[(3-O-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy]-1-{[(9E)-octadec-9-enoyloxy]methyl}ethyl (10E)-nonadec-10-enoate |
| OpenEye OEToolkits | 1.5.0 | [1-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-3-octadec-9-enoyloxy-propan-2-yl] nonadec-10-enoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC(OC(=O)CCCCCCCC/C=C/CCCCCCCC)COC2OC(CO)C(O)C(OC1OC(C(O)C(O)C1O)CO)C2O)CCCCCCC/C=C/CCCCCCCC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCCCC/C=C/CCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)COC(=O)CCCCCCC\C=C\CCCCCCCC |
| SMILES | CACTVS | 3.341 | CCCCCCCCC=CCCCCCCCCC(=O)O[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH]1O)COC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCCCCC=CCCCCCCCCC(=O)OC(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)COC(=O)CCCCCCCC=CCCCCCCCC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCCCCC=CCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)CCCCCCCC=CCCCCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C52H94O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(56)64-40(38-62-43(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-63-51-49(61)50(46(58)42(37-54)65-51)67-52-48(60)47(59)45(57)41(36-53)66-52/h17-20,40-42,45-54,57-61H,3-16,21-39H2,1-2H3/b19-17+,20-18+/t40?,41-,42-,45-,46+,47+,48-,49-,50+,51-,52+/m1/s1 |
| InChIKey | InChI | 1.03 | OGKQOSUHVSQNSH-IQXSWRQFSA-N |
