Summary

IMPPAT Phytochemical identifier: IMPHY011487

Phytochemical name: Putric acid

Synonymous chemical names:
putranjic acid, putric acid

External chemical identifiers:
CID:12314771, ZINC:ZINC000039205891

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Chemical structure information

SMILES:
CC[C@@]1(C)CC[C@H]2[C@@]([C@@H]1C[C@@H](C(=O)O)O)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C)C

InChI:
InChI=1S/C30H52O3/c1-9-26(4)11-10-21-28(6,22(26)18-20(31)24(32)33)15-17-30(8)23-19-25(2,3)12-13-27(23,5)14-16-29(21,30)7/h20-23,31H,9-19H2,1-8H3,(H,32,33)/t20-,21-,22+,23+,26-,27+,28+,29+,30-/m0/s1

InChIKey:
OAQDBYFTFNIXJN-TWHPIQCZSA-N

DeepSMILES:
CC[C@@]C)CC[C@H][C@@][C@@H]6C[C@@H]C=O)O))O))))C)CC[C@@][C@]6C)CC[C@@][C@H]6CCCC6))C)C))))C)))))C

Functional groups:
CC(=O)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCCC3CCC21

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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: Triterpenoids

NP Classifier Class: Friedelane triterpenoids

NP-Likeness score: 2.405

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Chemical structure download