Summary

IMPPAT Phytochemical identifier: IMPHY006569

Phytochemical name: Arctic acid C

Synonymous chemical names:
arctic acid c

External chemical identifiers:
CID:71587384, FDASRS:E8I75C0IAK

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Chemical structure information

SMILES:
CC#Cc1ccc(s1)c1ccc(s1)C(C(=O)O)O

InChI:
InChI=1S/C13H10O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7,12,14H,1H3,(H,15,16)

InChIKey:
YUIKESNQNJLOMW-UHFFFAOYSA-N

DeepSMILES:
CC#Cccccs5)ccccs5)CC=O)O))O

Functional groups:
CC(=O)O, CO, cC#CC, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1csc(-c2cccs2)c1

Scaffold Graph/Node level:
C1CSC(C2CCCS2)C1

Scaffold Graph level:
C1CCC(C2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Bi- and oligothiophenes

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.994

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Chemical structure download