Summary

IMPPAT Phytochemical identifier: IMPHY014545

Phytochemical name: Agathalic acid

Synonymous chemical names:
agathalic acid

External chemical identifiers:
CID:101297697

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Chemical structure information

SMILES:
O=C[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@H]2CC/C(=C/C(=O)O)/C)C

InChI:
InChI=1S/C20H30O3/c1-14(12-18(22)23)6-8-16-15(2)7-9-17-19(3,13-21)10-5-11-20(16,17)4/h12-13,16-17H,2,5-11H2,1,3-4H3,(H,22,23)/b14-12+/t16-,17+,19-,20-/m1/s1

InChIKey:
SNMGJTHIWYSOSX-YNLIENTKSA-N

DeepSMILES:
O=C[C@@]C)CCC[C@][C@H]6CCC=C)[C@H]6CC/C=C/C=O)O)))/C)))))))))C

Functional groups:
C/C(C)=C/C(=O)O, C=C(C)C, CC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids, Norlabdane diterpenoids

NP-Likeness score: 3.101

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Chemical structure download