Summary

IMPPAT Phytochemical identifier: IMPHY016030

Phytochemical name: Sesquisabinene hydrate

Synonymous chemical names:
sesqui sabinene hydrate, sesqui-sabinene hydrate

External chemical identifiers:
CID:20055539, SureChEMBL:SCHEMBL7863362

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Chemical structure information

SMILES:
CC(=CCCC(C12CCC(C2C1)(C)O)C)C

InChI:
InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3

InChIKey:
IRDFGGRWKUKANK-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCCCCCC5C6))C)O)))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC2C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cyclobisabolane sesquiterpenoids

NP-Likeness score: 3.128

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Chemical structure download