| Properties | Image |
|---|
| MNX_ID | MNXM104922 |
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| reference | chebi:70674 |
| formula | C40H42O13 |
| global charge | 0 |
| mol weight | 730.763 |
| InChIKey | CXFBVHGWTGTGBR-MOLXBTQUSA-N |
| InChI | InChI=1S/C40H42O13/c1-47-33-20-26(7-13-29(33)41)10-17-38(44)51-19-5-6-25-9-16-32(36(22-25)50-4)53-37(40(46)28-12-15-31(43)35(23-28)49-3)24-52-39(45)18-11-27-8-14-30(42)34(21-27)48-2/h7-18,20-23,37,40-43,46H,5-6,19,24H2,1-4H3/b17-10+,18-11+/t37-,40+/m0/s1 |
| SMILES | COC1=C(O)C=CC(/C=C/C(=O)OCCCC2=CC(OC)=C(O[C@@H](COC(=O)/C=C/C3=CC(OC)=C(O)C=C3)[C@H](O)C3=CC(OC)=C(O)C=C3)C=C2)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C40H42O13/c1-47-33-20-26(7-13-29(33)41)10-17-38(44)51-19-5-6-25-9-16-32(36(22-25)50-4)53-37(40(46)28-12-15-31(43)35(23-28)49-3)24-52-39(45)18-11-27-8-14-30(42)34(21-27)48-2/h7-18,20-23,37,40-43,46H,5-6,19,24H2,1-4H3/b17-10+,18-11+/t37-,40+/m0/s1 |
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| SMILES (mnx) | [CH3:1][O:47][C:33]1=[C:29]([OH:41])[CH:13]=[CH:7][C:26](/[CH:10]=[CH:17]/[C:38](=[O:44])[O:51][CH2:19][CH2:5][CH2:6][C:25]2=[CH:22][C:36]([O:50][CH3:4])=[C:32]([O:53][C@@H:37]([CH2:24][O:52][C:39](/[CH:18]=[CH:11]/[C:27]3=[CH:21][C:34]([O:48][CH3:2])=[C:30]([OH:42])[CH:14]=[CH:8]3)=[O:45])[C@@H:40]([C:28]3=[CH:23][C:35]([O:49][CH3:3])=[C:31]([OH:43])[CH:15]=[CH:12]3)[OH:46])[CH:16]=[CH:9]2)=[CH:20]1 |
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