Summary

IMPPAT Phytochemical identifier: IMPHY003366

Phytochemical name: 2-C-methyl-d-erythrono-1,4-lactone

Synonymous chemical names:
2-c-methyl-d-erythrono-1,4-lactone

External chemical identifiers:
CID:1805069

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Chemical structure information

SMILES:
O=C(Oc1ccc2c(c1)O/C(=C/c1ccccc1C)/C2=O)/C=Cc1ccccc1

InChI:
InChI=1S/C25H18O4/c1-17-7-5-6-10-19(17)15-23-25(27)21-13-12-20(16-22(21)29-23)28-24(26)14-11-18-8-3-2-4-9-18/h2-16H,1H3/b14-11-,23-15+

InChIKey:
CGBOULHYZQROQZ-NHFKTHAYSA-N

DeepSMILES:
O=COcccccc6)O/C=C/cccccc6C))))))))/C5=O))))))))))/C=Ccccccc6

Functional groups:
c/C=C1/OccC1=O, c/C=CC(=O)Oc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)Oc1ccc2c(c1)OC(=Cc1ccccc1)C2=O

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2C(C1)OC(CC1CCCCC1)C2O

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2C(C1)CC(CC1CCCCC1)C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Aurone flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Aurones

NP-Likeness score: -0.294

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Chemical structure download