| Properties | Image |
|---|
| MNX_ID | MNXM1372114 |
 |
| reference | chebi:80435 |
| formula | C39H39O21 |
| global charge | 1 |
| mol weight | 843.72 |
| InChIKey | HCZDGTUAMVKZNE-KMKFZPLVSA-O |
| InChI | InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| SMILES | O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C3C=C(O[C@@H]4O[C@H](COC(=O)/C=C/C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(O)=C(O)C=C4)=[O+]C3=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:5][C:18]([OH:40])=[CH:6][CH:2]=[C:16]1[CH:3]=[CH:8][C:29](=[O:46])[O:54][CH2:14][C@@H:26]1[C@@H:31]([OH:48])[C@H:34]([OH:51])[C@@H:36]([OH:53])[C@H:39]([O:58][C:25]2=[CH:12][C:20]3=[C:23]([CH:10]=[C:19]([OH:41])[CH:11]=[C:24]3[O:57][C@H:38]3[C@H:35]([OH:52])[C@@H:33]([OH:50])[C@H:32]([OH:49])[C@@H:27]([CH2:15][O:55][C:30]([CH2:13][C:28](=[O:44])[O-:45])=[O:47])[O:59]3)[O+:56]=[C:37]2[C:17]2=[CH:9][C:22]([OH:43])=[C:21]([OH:42])[CH:7]=[CH:4]2)[O:60]1 |
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