Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000211

Phytochemical name: Sabinene

Synonymous chemical names:
sabinene*, 4 (10)-thujene, thuj-4(10)-ene, sahinene, sabinen, Sabinene, sabinene+, sabibene, sabinene, sab i nene, sabinene = xanthoxylene, 4(10)-thujene

External chemical identifiers:
CID:CID_18818, ChEMBL:CHEMBL452687, ChEBI:CHEBI:50027, SureChEMBL:SCHEMBL60243, MolPort-006-115-296

---

Chemical structure information

SMILES:
C=C1CCC2(C1C2)C(C)C

InChI:
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3

InChIKey:
NDVASEGYNIMXJL-UHFFFAOYSA-N

DeepSMILES:
C=CCCCC5C3))CC)C

Functional groups:
C=C(C)C

Link to spectral information:
MSBNK-RIKEN-PR100375, MSBNK-RIKEN-PR100376

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC12

Scaffold Graph/Node level:
CC1CCC2CC12

Scaffold Graph level:
CC1CCC2CC12

---

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: Thujane monoterpenoids

NP-Likeness score: 3.303

---

Chemical structure download