Summary

SMILES: O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1-c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
InChI: InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(6-17(40)24(44)26(20)46)33(51)55-29(28)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,27-29,34-47H,7H2/t18-,27-,28-,29-,34+/m1/s1
InChIKey: NALYUPYCMXELRP-LQZDAVIGSA-N
DeepSMILES: O[C@H][C@@H]O[C@H][C@H][C@@H]6OC=O)cccO)ccc6-ccC=O)OC%16)))cccc6O))O))O))))))O))O))))))))OC=O)cccO)ccc6)O))O))))))))))OC=O)cccO)ccc6)O))O
Scaffold Graph/Node/Bond level: O=C(OC1CC2OC(=O)c3ccccc3-c3ccccc3C(=O)OCC(O1)C2OC(=O)c1ccccc1)c1ccccc1
Scaffold Graph/Node level: OC(OC1CC2OC(O)C3CCCCC3C3CCCCC3C(O)OCC(O1)C2OC(O)C1CCCCC1)C1CCCCC1
Scaffold Graph level: CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC(C1)C2CC(C)C1CCCCC1)C1CCCCC1
Functional groups: CO; cC(=O)OC; cC(=O)O[C@@H](C)OC; cO

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketides
ClassyFire Class: Tannins
ClassyFire Subclass: Hydrolyzable tannins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenolic acids (C6-C1)
NP Classifier Class: Gallotannins

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Synonymous chemical names:
tercatain

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External chemical identifiers:
CID:14411426; ZINC:ZINC000238764535

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Chemical structure download