| Properties | Image |
|---|
| MNX_ID | MNXM105255 |
 |
| reference | chebi:65933 |
| formula | C45H64O18 |
| global charge | 0 |
| mol weight | 892.989 |
| InChIKey | YMDCFNDLUOCAGK-WTKRVALCSA-N |
| InChI | InChI=1S/C45H64O18/c1-3-5-6-7-8-9-14-19-30(49)20-15-12-17-22-36(54)60-43-39(57)45(61-40-28(25-46)23-31(50)24-32(40)51)59-34(26-47)42(43)63-44-38(56)37(55)41(62-44)33(52)27-58-35(53)21-16-11-10-13-18-29(48)4-2/h8-12,14-17,19,21-24,29-30,33-34,37-39,41-52,55-57H,3-7,13,18,20,25-27H2,1-2H3/b9-8+,11-10-,15-12+,19-14+,21-16+,22-17+/t29?,30?,33-,34-,37-,38-,39-,41+,42-,43-,44+,45+/m1/s1 |
| SMILES | CCCCC/C=C/C=C/C(O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=C(O)C=C2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@@H]([C@H](O)COC(=O)/C=C/C=C\CCC(O)CC)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C45H64O18/c1-3-5-6-7-8-9-14-19-30(49)20-15-12-17-22-36(54)60-43-39(57)45(61-40-28(25-46)23-31(50)24-32(40)51)59-34(26-47)42(43)63-44-38(56)37(55)41(62-44)33(52)27-58-35(53)21-16-11-10-13-18-29(48)4-2/h8-12,14-17,19,21-24,29-30,33-34,37-39,41-52,55-57H,3-7,13,18,20,25-27H2,1-2H3/b9-8+,11-10-,15-12+,19-14+,21-16+,22-17+/t29?,30?,33-,34-,37-,38-,39-,41+,42-,43-,44+,45+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:6][CH2:7]/[CH:8]=[CH:9]/[CH:14]=[CH:19]/[CH:30]([CH2:20]/[CH:15]=[CH:12]/[CH:17]=[CH:22]/[C:36](=[O:54])[O:60][C@@H:43]1[C@@H:39]([OH:57])[C@H:45]([O:61][C:40]2=[C:32]([OH:51])[CH:24]=[C:31]([OH:50])[CH:23]=[C:28]2[CH2:25][OH:46])[O:59][C@H:34]([CH2:26][OH:47])[C@H:42]1[O:63][C@H:44]1[C@H:38]([OH:56])[C@@H:37]([OH:55])[C@H:41]([C@@H:33]([CH2:27][O:58][C:35](/[CH:21]=[CH:16]/[CH:11]=[CH:10]\[CH2:13][CH2:18][CH:29]([CH2:4][CH3:2])[OH:48])=[O:53])[OH:52])[O:62]1)[OH:49] |
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