| Properties | Image |
|---|
| MNX_ID | MNXM104073 |
 |
| reference | chebi:69859 |
| formula | C39H68O16 |
| global charge | 0 |
| mol weight | 792.957 |
| InChIKey | BNBIPVQRFYGGRR-HIMNOAGTSA-N |
| InChI | InChI=1S/C39H68O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h11-12,15,17,27-31,33-38,40-42,44-45,47-50H,7-10,13-14,16,18-23H2,1-6H3/b12-11-,25-17+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,37+,38+,39-/m1/s1 |
| SMILES | CCCCC/C=C\CCC(=O)O[C@@H]1[C@H](O[C@@H](C[C@H](OC(C)=O)/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@](C)(O)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C39H68O16/c1-7-8-9-10-11-12-13-16-32(46)55-37-35(49)34(48)30(23-42)53-38(37)54-31(39(6,50)18-14-15-24(2)3)20-29(52-26(5)43)25(4)17-19-51-36(28(45)22-41)33(47)27(44)21-40/h11-12,15,17,27-31,33-38,40-42,44-45,47-50H,7-10,13-14,16,18-23H2,1-6H3/b12-11-,25-17+/t27-,28-,29+,30-,31+,33-,34-,35+,36-,37+,38+,39-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]\[CH2:13][CH2:16][C:32](=[O:46])[O:55][C@H:37]1[C@@H:35]([OH:49])[C@H:34]([OH:48])[C@@H:30]([CH2:23][OH:42])[O:53][C@H:38]1[O:54][C@@H:31]([CH2:20][C@@H:29](/[C:25]([CH3:4])=[CH:17]/[CH2:19][O:51][C@H:36]([C@@H:28]([CH2:22][OH:41])[OH:45])[C@@H:33]([C@@H:27]([CH2:21][OH:40])[OH:44])[OH:47])[O:52][C:26]([CH3:5])=[O:43])[C@@:39]([CH3:6])([CH2:18][CH2:14][CH:15]=[C:24]([CH3:2])[CH3:3])[OH:50] |
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