Cannabis Compound Database: Showing Compound Card for Sabinene hydrate (CDB006347)

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Record Information

Version

1.0

Created at

2020-09-11 15:49:56 UTC

Updated at

2020-11-18 16:40:18 UTC

CannabisDB ID

CDB006347

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Sabinene hydrate

Description

(1R,4S,5R)-4-Thujanol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on (1R,4S,5R)-4-Thujanol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1R,4S,5R)-Form	HMDB
Sabinene hydrate	HMDB

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

(1R,2S,5R)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-ol

Traditional Name

(1R,2S,5R)-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol

CAS Registry Number

Not Available

SMILES

CC(C)[C@@]12C[C@H]1[C@@](C)(O)CC2

InChI Identifier

InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9-,10?/m0/s1

InChI Key

KXSDPILWMGFJMM-XMCUXHSSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Thujane monoterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.12	ALOGPS
logP	1.89	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	19.13	ChemAxon
pKa (Strongest Basic)	-0.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.55 m³·mol⁻¹	ChemAxon
Polarizability	25.81 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sabinene hydrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06s6-9600000000-db0b10b322c811377f1b	Spectrum
Predicted GC-MS	Sabinene hydrate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06zl-9520000000-827d968824b1fc4bce66	Spectrum
Predicted GC-MS	Sabinene hydrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-bb4d810a903b49168645	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-3900000000-86e0dbc0c378d01fe9ab	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05gr-9600000000-5d9c2e6a315957147392	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-e9344613e0d30c201ac7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-f35baa9b2bece161cc90	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9i-4900000000-18c55cbbe6856fe13652	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052e-8900000000-0f282cd4bfdb147f6751	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-35cb41d240c8e510afd7	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-85ade551b4aacc4fd8e0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-f0b940d91fca8f32df51	2021-09-25	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Cannabis Cultivar	Status	Value	Reference	Details
Gabriola	Detected and Quantified	0.03 mg/g dry wt	David S. Wishart,...	details
Quadra	Detected and Quantified	0.02 mg/g dry wt	David S. Wishart,...	details
Sensi Star	Detected and Quantified	0.05 mg/g dry wt	David S. Wishart,...	details

External Links

HMDB ID

HMDB0036112

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014959

KNApSAcK ID

Not Available

Chemspider ID

35014098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12315154

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for Sabinene hydrate (CDB006347)

Structure for CDB006347 (Sabinene hydrate)