| Properties | Image |
|---|
| MNX_ID | MNXM115776 |
 |
| reference | hmdb:HMDB0041641 |
| formula | C27H28O12 |
| global charge | 0 |
| mol weight | 544.509 |
| InChIKey | YSOVEZGZSWEECD-HPMQQOSDSA-N |
| InChI | InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1 |
| SMILES | COC1=CC(/C=C/C(=O)O[C@]2(C(=O)O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/C3=CC(OC)=C(O)C=C3)C2)=CC=C1O |
MNX internals
| InChI (mnx) | InChI=1/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:36][C:20]1=[C:17]([OH:28])[CH:7]=[CH:3][C:15](/[CH:5]=[CH:9]/[C:23](=[O:31])[O:38][C@@H:22]2[CH2:14][C@:27]([C:26](=[O:34])[OH:35])([O:39][C:24](/[CH:10]=[CH:6]/[C:16]3=[CH:12][C:21]([O:37][CH3:2])=[C:18]([OH:29])[CH:8]=[CH:4]3)=[O:32])[CH2:13][C@@H:19]([OH:30])[C@@H:25]2[OH:33])=[CH:11]1 |
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