| Properties | Image |
|---|
| MNX_ID | MNXM106043 |
 |
| reference | chebi:70054 |
| formula | C37H42O13 |
| global charge | 0 |
| mol weight | 694.73 |
| InChIKey | RUJFLJSRGGUINW-AMZPDSDKSA-N |
| InChI | InChI=1S/C37H42O13/c1-15-11-19-5-6-20-31(30(19)23(40)12-15)36(44)32-22(39)7-9-25(33(32)35(20)43)48-28-13-24(41)37(18(4)47-28)50-29-14-26(34(42)17(3)46-29)49-27-10-8-21(38)16(2)45-27/h5-7,9,11-12,16-18,21,24,26-29,34,37-42H,8,10,13-14H2,1-4H3/t16-,17+,18+,21-,24+,26+,27-,28-,29-,34+,37+/m0/s1 |
| SMILES | CC1=CC2=CC=C3C(=O)C4=C(C(=O)C3=C2C(O)=C1)C(O)=CC=C4O[C@H]1C[C@@H](O)[C@H](O[C@H]2C[C@@H](O[C@H]3CC[C@H](O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 |
MNX internals
| InChI (mnx) | InChI=1/C37H42O13/c1-15-11-19-5-6-20-31(30(19)23(40)12-15)36(44)32-22(39)7-9-25(33(32)35(20)43)48-28-13-24(41)37(18(4)47-28)50-29-14-26(34(42)17(3)46-29)49-27-10-8-21(38)16(2)45-27/h5-7,9,11-12,16-18,21,24,26-29,34,37-42H,8,10,13-14H2,1-4H3/t16-,17+,18+,21-,24+,26+,27-,28-,29-,34+,37+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:15]1=[CH:12][C:23]([OH:40])=[C:30]2[C:19](=[CH:11]1)[CH:5]=[CH:6][C:20]1=[C:31]2[C:36](=[O:44])[C:32]2=[C:22]([OH:39])[CH:7]=[CH:9][C:25]([O:48][C@H:28]3[CH2:13][C@@H:24]([OH:41])[C@H:37]([O:50][C@H:29]4[CH2:14][C@@H:26]([O:49][C@H:27]5[CH2:10][CH2:8][C@H:21]([OH:38])[C@H:16]([CH3:2])[O:45]5)[C@H:34]([OH:42])[C@@H:17]([CH3:3])[O:46]4)[C@@H:18]([CH3:4])[O:47]3)=[C:33]2[C:35]1=[O:43] |
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