Summary

IMPPAT Phytochemical identifier: IMPHY002908

Phytochemical name: (3S)-3-hydroxycyclocitral

Synonymous chemical names:
4-hydroxy-2,6,6-trimethyl-cyclohex-1-ene-carboxaldehyde

External chemical identifiers:
CID:25201359, ChEBI:53167, SureChEMBL:SCHEMBL10452597

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Chemical structure information

SMILES:
O=CC1=C(C)C[C@H](CC1(C)C)O

InChI:
InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1

InChIKey:
SWPMTVXRLXPNDP-MRVPVSSYSA-N

DeepSMILES:
O=CC=CC)C[C@H]CC6C)C)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2.835

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Chemical structure download