Summary

IMPPAT Phytochemical identifier: IMPHY006577

Phytochemical name: Arctic acid B

Synonymous chemical names:
arctic acid b

External chemical identifiers:
CID:71587385, FDASRS:5TG7A4P0YM

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Chemical structure information

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

InChI:
InChI=1S/C13H8O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7H,1H3,(H,15,16)

InChIKey:
MGYRUJYDDGLKCS-UHFFFAOYSA-N

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

Functional groups:
cC#CC, cC(=O)C(=O)O, 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: 0.938

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Chemical structure download