Summary

SMILES: O=C(C=Cc1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI: InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
InChIKey: LXITVYYZHYMDFB-AWJFVBHYSA-O
DeepSMILES: O=CC=Ccccccc6))O)))))))OC[C@H]O[C@@H]Occcccccc6[o+]c%10cccO)ccc6)O))O)))))))))O)))O[C@@H]O[C@H]COC=O)CC=O)O))))))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3c(OC4CCCCO4)cccc3[o+]c2-c2ccccc2)O1
Scaffold Graph/Node level: OC(CCC1CCCCC1)OCC1CCCC(OC2CC3C(OC4CCCCO4)CCCC3OC2C2CCCCC2)O1
Scaffold Graph level: CC(CCC1CCCCC1)CCC1CCCC(CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)C1
Functional groups: CC(=O)O; CO; COC(C)=O; cC=CC(=O)OC; cO; cO[C@@H](C)OC; c[o+]c

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Anthocyanidins

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Synonymous chemical names:
malonylawobanin

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External chemical identifiers:
CID:441702; ChEBI:6665

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Chemical structure download