| Properties | Image |
|---|
| MNX_ID | MNXM1368228 |
 |
| reference | metacycM:CPD-16603 |
| formula | C40H44O23 |
| global charge | 0 |
| mol weight | 892.769 |
| InChIKey | LDIXBGSLVBJRGV-WCEUWYDISA-N |
| InChI | InChI=1S/C40H44O23/c41-11-24-27(46)30(49)33(52)38(61-24)57-16-4-1-14(2-5-16)37(55)56-13-26-29(48)32(51)34(53)39(63-26)58-17-8-20(44)18-10-23(60-40-35(54)31(50)28(47)25(12-42)62-40)36(59-22(18)9-17)15-3-6-19(43)21(45)7-15/h1-10,24-35,38-42,46-54H,11-13H2,(H2-,43,44,45)/t24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,38-,39-,40-/m1/s1 |
| SMILES | O=C(OC[C@H]1O[C@@H](OC2=CC([O-])=C3C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC=C(O)C(O)=C4)=[O+]C3=C2)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C40H44O23/c41-11-24-27(46)30(49)33(52)38(61-24)57-16-4-1-14(2-5-16)37(55)56-13-26-29(48)32(51)34(53)39(63-26)58-17-8-20(44)18-10-23(60-40-35(54)31(50)28(47)25(12-42)62-40)36(59-22(18)9-17)15-3-6-19(43)21(45)7-15/h1-10,24-35,38-42,46-54H,11-13H2,(H2-,43,44,45)/t24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,38-,39-,40-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:4][C:16]([O:57][C@H:38]2[C@H:33]([OH:52])[C@@H:30]([OH:49])[C@H:27]([OH:46])[C@@H:24]([CH2:11][OH:41])[O:61]2)=[CH:5][CH:2]=[C:14]1[C:37](=[O:55])[O:56][CH2:13][C@@H:26]1[C@@H:29]([OH:48])[C@H:32]([OH:51])[C@@H:34]([OH:53])[C@H:39]([O+:58]=[C:17]2[CH:8]=[C:20]([OH:44])[C:18]3=[CH:10][C:23]([O:60][C@H:40]4[C@H:35]([OH:54])[C@@H:31]([OH:50])[C@H:28]([OH:47])[C@@H:25]([CH2:12][OH:42])[O:62]4)=[C:36]([C:15]4=[CH:7][C:21]([O-:45])=[C:19]([OH:43])[CH:6]=[CH:3]4)[O:59][C:22]3=[CH:9]2)[O:63]1 |
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