| Properties | Image |
|---|
| MNX_ID | MNXM114522 |
 |
| reference | metacycM:CPD-14962 |
| formula | C28H31O15 |
| global charge | -1 |
| mol weight | 607.541 |
| InChIKey | XALLBOXWXDZADT-YHSXZBFWSA-M |
| InChI | InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(42-16)43-26-20(33)17-14(30)7-12(29)8-15(17)41-25(26)11-3-5-13(38-2)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/p-1/t10-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 |
| SMILES | COC1=CC=C(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C([O-])C=C3O2)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(42-16)43-26-20(33)17-14(30)7-12(29)8-15(17)41-25(26)11-3-5-13(38-2)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:10]1[C@H:18]([OH:31])[C@@H:21]([OH:34])[C@@H:23]([OH:36])[C@H:27]([O:39][CH2:9][C@@H:16]2[C@@H:19]([OH:32])[C@H:22]([OH:35])[C@@H:24]([OH:37])[C@H:28]([O:43][C:26]3=[C:25]([C:11]4=[CH:4][CH:6]=[C:13]([O:38][CH3:2])[CH:5]=[CH:3]4)[O:41][C:15]4=[CH:8][C:12]([OH:29])=[CH:7][C:14]([OH:30])=[C:17]4[C:20]3=[O:33])[O:42]2)[O:40]1 |
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