Summary

IMPPAT Phytochemical identifier: IMPHY001233

Phytochemical name: Meconic acid

Synonymous chemical names:
3-hydroxy-4-oxo-4h-pyran-2,6-dicarboxylic acid, meconic acid

External chemical identifiers:
CID:10347, ChEMBL:CHEMBL109516, ChEBI:166570, ZINC:ZINC000001587602, FDASRS:V502I79516, SureChEMBL:SCHEMBL546968

---

Chemical structure information

SMILES:
OC(=O)c1cc(=O)c(c(o1)C(=O)O)O

InChI:
InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)

InChIKey:
ZEGRKMXCOCRTCS-UHFFFAOYSA-N

DeepSMILES:
OC=O)ccc=O)cco6)C=O)O)))O

Functional groups:
c=O, cC(=O)O, cO, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccocc1

Scaffold Graph/Node level:
OC1CCOCC1

Scaffold Graph level:
CC1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 0.587

---

Chemical structure download