Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018047

Phytochemical name: Terpin hydrate

Synonymous chemical names:
Terpin hydrate

External chemical identifiers:
CID:CID_17141, ChEMBL:CHEMBL2105614, SureChEMBL:SCHEMBL2487459, Molport-027-947-803

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Chemical structure information

SMILES:
CC1(O)CCC(CC1)C(O)(C)C.O

InChI:
InChI=1S/C10H20O2.H2O/c1-9(2,11)8-4-6-10(3,12)7-5-8;/h8,11-12H,4-7H2,1-3H3;1H2

InChIKey:
JGKJMBOJWVAMIJ-UHFFFAOYSA-N

DeepSMILES:
CCO)CCCCC6))CO)C)C.O

Functional groups:
CO, O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: 1.914

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Chemical structure download