| Properties | Image |
|---|
| MNX_ID | MNXM103725 |
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| reference | chebi:69812 |
| formula | C36H45NO12 |
| global charge | 0 |
| mol weight | 683.751 |
| InChIKey | QWIHJIQXNOWSHR-MIWIPQMRSA-N |
| InChI | InChI=1S/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/b11-9+,12-10-,14-13+/t15-,16+,18+,19+,22-,28-,29+,33+,35-,36+/m0/s1 |
| SMILES | CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C\C(=O)NC2=C(C)C(=O)C3=C(C2=O)C(O)=C(C)C2=C3[C@H](O)[C@](C)(O/C=C/[C@H](O)[C@H]1C)O2 |
MNX internals
| InChI (mnx) | InChI=1/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/b11-9+,12-10-,14-13+/t15-,16+,18+,19+,22-,28-,29+,33+,35-,36+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@H:15]1/[CH:11]=[CH:9]/[CH:10]=[CH:12]\[C:23]([OH:40])=[N:37]/[C:27]2=[C:17]([CH3:3])[C:30](=[O:43])[C:24]3=[C:26]4[C:34](=[C:20]([CH3:6])[C:31]([OH:44])=[C:25]3[C:32]2=[O:45])[O:49][C@:36]([CH3:8])([C@H:35]4[OH:46])[O:47]/[CH:14]=[CH:13]/[C@H:22]([OH:39])[C@@H:16]([CH3:2])[C@@H:33]([O:48][C:21]([CH3:7])=[O:38])[C@H:19]([CH3:5])[C@H:29]([OH:42])[C@H:18]([CH3:4])[C@H:28]1[OH:41] |
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