Summary
SMILES: OCC1OC(Oc2cc3c(cc2O)C=C(C([C@@H]3c2ccc(c(c2)O)O)C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)O)C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)O)C(C(C1O)O)OInChI: InChI=1S/C42H40O21/c43-15-32-35(51)36(52)37(53)42(63-32)62-29-14-20-19(13-28(29)50)11-21(40(58)60-30(38(54)55)9-16-1-4-22(44)25(47)7-16)34(33(20)18-3-6-24(46)27(49)12-18)41(59)61-31(39(56)57)10-17-2-5-23(45)26(48)8-17/h1-8,11-14,30-37,42-53H,9-10,15H2,(H,54,55)(H,56,57)/t30-,31-,32?,33-,34?,35?,36?,37?,42?/m1/s1InChIKey: HRBXHLVQWNWQGM-LKPMOKQPSA-N
DeepSMILES: OCCOCOcccccc6O)))C=CC[C@@H]6cccccc6)O))O))))))C=O)O[C@@H]C=O)O))Ccccccc6)O))O))))))))))C=O)O[C@@H]C=O)O))Ccccccc6)O))O))))))))))))))))CCC6O))O))O
Scaffold Graph/Node/Bond level: O=C(OCCc1ccccc1)C1=Cc2ccc(OC3CCCCO3)cc2C(c2ccccc2)C1C(=O)OCCc1ccccc1
Scaffold Graph/Node level: OC(OCCC1CCCCC1)C1CC2CCC(OC3CCCCO3)CC2C(C2CCCCC2)C1C(O)OCCC1CCCCC1
Scaffold Graph level: CC(CCCC1CCCCC1)C1CC2CCC(CC3CCCCC3)CC2C(C2CCCCC2)C1C(C)CCCC1CCCCC1
Functional groups: CC(=O)O; CC(=O)OC; CO; cC=C(C)C(=O)OC; cO; cOC(C)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Lignan glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Neolignans
Synonymous chemical names:caffeic acid tetramer glucoside
External chemical identifiers:CID:471912
Chemical structure download