| Properties | Image |
MNX_ID | MNXM167482 |
 |
reference | sabiorkM:25567 |
formula | C27H28O12 |
global charge | 0 |
mol weight | 544.509 |
InChIKey | BNSAVBGHRVFVNN-FCXRPNKRSA-N |
InChI | InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+ |
SMILES | COC1=C(O)C=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC(OC)=C(OC3OC(C(=O)O)C(O)C(O)C3O)C=C2)=C1 |
MNX internals
InChI (mnx) | InChI=1/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22?,23?,24?,25?,27? |
 |
SMILES (mnx) | [CH3:1][O:36][C:20]1=[C:18]([OH:30])[CH:9]=[CH:5][C:14](/[CH:3]=[CH:7]/[C:16]([CH2:13][C:17](/[CH:8]=[CH:4]/[C:15]2=[CH:12][C:21]([O:37][CH3:2])=[C:19]([O:38][CH:27]3[CH:24]([OH:33])[CH:22]([OH:31])[CH:23]([OH:32])[CH:25]([C:26](=[O:34])[OH:35])[O:39]3)[CH:10]=[CH:6]2)=[O:29])=[O:28])=[CH:11]1 |
|