Summary

IMPPAT Phytochemical identifier: IMPHY003141

Phytochemical name: Geosmin

Synonymous chemical names:
geosmin, geosmin,(-)-

External chemical identifiers:
CID:29746, ChEMBL:CHEMBL2374043, ChEBI:46702, ZINC:ZINC000003870304, FDASRS:MYW912WXJ4, SureChEMBL:SCHEMBL50009

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Chemical structure information

SMILES:
C[C@H]1CCC[C@@]2([C@]1(O)CCCC2)C

InChI:
InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1

InChIKey:
JLPUXFOGCDVKGO-TUAOUCFPSA-N

DeepSMILES:
C[C@H]CCC[C@@][C@]6O)CCCC6)))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids, Noreudesmane sesquiterpenoids

NP-Likeness score: 2.025

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Chemical structure download