J7Z
Summary
| Name: | (2S)-3-[(6-O-alpha-D-galactopyranosyl-beta-D-galactopyranosyl)oxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate |
| Formula: | C53 H80 O15 |
| Formal charge: | 0 |
| Formula weight: | 957.193 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (2S)-3-{[6-O-(alpha-D-galactopyranosyl)-beta-D-galactopyranosyl]oxy}-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate |
| OpenEye OEToolkits | 1.6.1 | [(2S)-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-propyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(OCC(OC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(C(O)C(O)C1O)COC2OC(CO)C(O)C(O)C2O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| SMILES_CANONICAL | CACTVS | 3.352 | CC\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CC |
| SMILES | CACTVS | 3.352 | CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[CH](CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O)OC(=O)CC=CCC=CCC=CCC=CCC=CCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)CC=CCC=CCC=CCC=CCC=CCC |
| InChI | InChI | 1.03 | InChI=1S/C53H80O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h5-8,11-14,17-19,21-23,26-29,32,34,41-43,46-54,57-62H,3-4,9-10,15-16,20,24-25,30-31,33,35-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-,34-32-/t41-,42-,43-,46+,47+,48+,49+,50-,51-,52-,53+/m1/s1 |
| InChIKey | InChI | 1.03 | GBUVPODJTFTLEC-ZHVHOYJFSA-N |
