Summary

IMPPAT Phytochemical identifier: IMPHY003032

Phytochemical name: 15R-PGA2 methyl ester, 15-acetate

Synonymous chemical names:
prostaglandin

External chemical identifiers:
CID:42607302, ChEBI:168746, ZINC:ZINC000102185384

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Chemical structure information

SMILES:
CCCCC[C@@H](OC(=O)C)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=CCCCC(=O)OC

InChI:
InChI=1S/C23H34O5/c1-4-5-8-11-20(28-18(2)24)16-14-19-15-17-22(25)21(19)12-9-6-7-10-13-23(26)27-3/h6,9,14-17,19-21H,4-5,7-8,10-13H2,1-3H3/b9-6-,16-14+/t19-,20+,21+/m0/s1

InChIKey:
KURMKPDMINCWHJ-QPBHISEGSA-N

DeepSMILES:
CCCCC[C@@H]OC=O)C)))/C=C/[C@H]C=CC=O)[C@@H]5C/C=CCCCC=O)OC

Functional groups:
C/C=C/C, C/C=CC, CC(=O)OC, COC(C)=O, O=C1C=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Eicosanoids

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Eicosanoids

NP Classifier Class: Isoprostanes, Prostaglandins

NP-Likeness score: 2.044

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Chemical structure download