1L2
Summary
| Name: | (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate |
| Synonyms: | 1-linoleoyl,2-oleoyl-3-O-(alpha-D-galactopyranosyl)-sn-glycerol |
| Formula: | C45 H80 O10 |
| Formal charge: | 0 |
| Formula weight: | 781.111 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (2S)-3-(alpha-D-galactopyranosyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-octadeca-9,12-dienoate |
| OpenEye OEToolkits | 1.6.1 | [(2S)-2-[(Z)-octadec-9-enoyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-propyl] (9Z,12Z)-octadeca-9,12-dienoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(OCC(OC(=O)CCCCCCC\C=C/CCCCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCC\C=C/C\C=C/CCCCC |
| SMILES_CANONICAL | CACTVS | 3.352 | CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/C/C=C\CCCCC |
| SMILES | CACTVS | 3.352 | CCCCCCCCC=CCCCCCCCC(=O)O[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)COC(=O)CCCCCCCC=CCC=CCCCCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCCCCCCCC=CCCCCCCCC(=O)OC(COC1C(C(C(C(O1)CO)O)O)O)COC(=O)CCCCCCCC=CCC=CCCCCC |
| InChI | InChI | 1.03 | InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,38-39,42-46,49-51H,3-10,12,14-16,21-37H2,1-2H3/b13-11-,19-17-,20-18-/t38-,39-,42+,43+,44-,45+/m1/s1 |
| InChIKey | InChI | 1.03 | WSLQQXBIZJMBGG-JQWDYJJRSA-N |
