Summary

IMPPAT Phytochemical identifier: IMPHY005054

Phytochemical name: 2-Methoxycarbonyl-6-oxo-3-[2,3,4-trihydroxy-6-[4-hydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxycarbonylphenyl]oxane-4-carboxylic acid

Synonymous chemical names:
amlaic-acid

External chemical identifiers:
CID:5318051

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Chemical structure information

SMILES:
OCC1CC(O)C(C(O1)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1C1C(CC(=O)OC1C(=O)OC)C(=O)O)O)O

InChI:
InChI=1S/C28H28O19/c1-43-27(42)23-18(10(24(38)39)6-16(34)45-23)17-11(5-14(32)20(36)21(17)37)26(41)46-22-15(33)4-9(7-29)44-28(22)47-25(40)8-2-12(30)19(35)13(31)3-8/h2-3,5,9-10,15,18,22-23,28-33,35-37H,4,6-7H2,1H3,(H,38,39)

InChIKey:
JJQWPDOBJQPJCS-UHFFFAOYSA-N

DeepSMILES:
OCCCCO)CCO6)OC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6CCCC=O)OC6C=O)OC)))))))C=O)O)))))O))O

Functional groups:
CC(=O)O, CO, COC(C)=O, cC(=O)OC, cC(=O)OC(C)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(c2ccccc2C(=O)OC2CCCOC2OC(=O)c2ccccc2)CO1

Scaffold Graph/Node level:
OC1CCC(C2CCCCC2C(O)OC2CCCOC2OC(O)C2CCCCC2)CO1

Scaffold Graph level:
CC1CCC(C2CCCCC2C(C)CC2CCCCC2CC(C)C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Pentacarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.523

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Chemical structure download