| Properties | Image |
|---|
| MNX_ID | MNXM114709 |
 |
| reference | metacycM:CPD-14844 |
| formula | C27H30O18 |
| global charge | 0 |
| mol weight | 642.519 |
| InChIKey | HUHZBMAVCTZCMX-IWUZQBPLSA-N |
| InChI | InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)41-6-14-18(35)21(38)23(40)27(44-14)45-25-19(36)15-9(30)3-8(29)4-12(15)42-24(25)7-1-10(31)16(33)11(32)2-7/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13-,14-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 |
| SMILES | O=C1C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC(O)=C(O)C(O)=C2)OC2=C1C(O)=CC(O)=C2 |
MNX internals
| InChI (mnx) | InChI=1/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)41-6-14-18(35)21(38)23(40)27(44-14)45-25-19(36)15-9(30)3-8(29)4-12(15)42-24(25)7-1-10(31)16(33)11(32)2-7/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13-,14-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[C:7]([C:24]2=[C:25]([O:45][C@H:27]3[C@H:23]([OH:40])[C@@H:21]([OH:38])[C@H:18]([OH:35])[C@@H:14]([CH2:6][O:41][C@H:26]4[C@H:22]([OH:39])[C@@H:20]([OH:37])[C@H:17]([OH:34])[C@@H:13]([CH2:5][OH:28])[O:43]4)[O:44]3)[C:19](=[O:36])[C:15]3=[C:9]([OH:30])[CH:3]=[C:8]([OH:29])[CH:4]=[C:12]3[O:42]2)[CH:2]=[C:11]([OH:32])[C:16]([OH:33])=[C:10]1[OH:31] |
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