| Properties | Image |
|---|
| MNX_ID | MNXM107674 |
 |
| reference | chebi:67859 |
| formula | C66H104O25 |
| global charge | 0 |
| mol weight | 1297.533 |
| InChIKey | JHRFBVHYLIIXNN-HFMLOWEISA-N |
| InChI | InChI=1S/C66H104O25/c1-10-13-21-29-42-30-25-18-16-15-17-19-26-32-43(67)85-58-51(75)53(38(7)81-65(58)90-57-49(73)47(71)37(6)79-64(57)83-42)88-66-60(86-44(68)31-22-14-11-2)59(91-62-50(74)48(72)46(70)36(5)78-62)55(40(9)82-66)89-63-52(76)56(54(39(8)80-63)87-61(77)35(4)12-3)84-45(69)34-33-41-27-23-20-24-28-41/h20,23-24,27-28,33-40,42,46-60,62-66,70-76H,10-19,21-22,25-26,29-32H2,1-9H3/b34-33+/t35-,36-,37+,38-,39-,40-,42-,46-,47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,62-,63-,64-,65-,66-/m0/s1 |
| SMILES | CCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C66H104O25/c1-10-13-21-29-42-30-25-18-16-15-17-19-26-32-43(67)85-58-51(75)53(38(7)81-65(58)90-57-49(73)47(71)37(6)79-64(57)83-42)88-66-60(86-44(68)31-22-14-11-2)59(91-62-50(74)48(72)46(70)36(5)78-62)55(40(9)82-66)89-63-52(76)56(54(39(8)80-63)87-61(77)35(4)12-3)84-45(69)34-33-41-27-23-20-24-28-41/h20,23-24,27-28,33-40,42,46-60,62-66,70-76H,10-19,21-22,25-26,29-32H2,1-9H3/b34-33+/t35-,36-,37+,38-,39-,40-,42-,46-,47-,48+,49-,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,62-,63-,64-,65-,66-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:10][CH2:13][CH2:21][CH2:29][C@H:42]1[CH2:30][CH2:25][CH2:18][CH2:16][CH2:15][CH2:17][CH2:19][CH2:26][CH2:32][C:43](=[O:67])[O:85][C@@H:58]2[C@H:51]([OH:75])[C@@H:53]([O:88][C@H:66]3[C@H:60]([O:86][C:44]([CH2:31][CH2:22][CH2:14][CH2:11][CH3:2])=[O:68])[C@H:59]([O:91][C@H:62]4[C@H:50]([OH:74])[C@H:48]([OH:72])[C@@H:46]([OH:70])[C@H:36]([CH3:5])[O:78]4)[C@@H:55]([O:89][C@H:63]4[C@H:52]([OH:76])[C@H:56]([O:84][C:45](/[CH:34]=[CH:33]/[C:41]5=[CH:27][CH:23]=[CH:20][CH:24]=[CH:28]5)=[O:69])[C@@H:54]([O:87][C:61]([C@@H:35]([CH3:4])[CH2:12][CH3:3])=[O:77])[C@H:39]([CH3:8])[O:80]4)[C@H:40]([CH3:9])[O:82]3)[C@H:38]([CH3:7])[O:81][C@H:65]2[O:90][C@@H:57]2[C@@H:49]([OH:73])[C@@H:47]([OH:71])[C@@H:37]([CH3:6])[O:79][C@H:64]2[O:83]1 |
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