ChemFOnt: Showing chemical card for cis-Sabinene hydrate (CFc000281334)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:37 UTC

Chemfont ID

CFc000281334

Molecule Identification

Common Name

cis-Sabinene hydrate

Definition

Cis-sabinene hydrate is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, cis-sabinene hydrate is considered to be an isoprenoid lipid molecule. Cis-sabinene hydrate is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Cis-sabinene hydrate is a balsamic tasting compound and can be found in a number of food items such as sweet marjoram, spearmint, common sage, and pot marjoram, which makes cis-sabinene hydrate a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
cis-Sabinene hydric acid	Generator

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

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

Traditional Name

sabinene hydrate

CAS Registry Number

15537-55-0

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-/m1/s1

InChI Key

KXSDPILWMGFJMM-OPRDCNLKSA-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

Bicyclic monoterpenoids (C02462 )
Cyclic monoterpenes (C02462 )
Bicyclic monoterpenoids (LMPR0102120006 )

Functional Ontology

Exogenous (HMDB: HMDB0301818)

Food

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.81 g/L	ALOGPS
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	18.65 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

External Links

HMDB ID

HMDB0301818

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for cis-Sabinene hydrate (CFc000281334)

MOL for CFc000281334 (cis-Sabinene hydrate)

3D MOL for CFc000281334 (cis-Sabinene hydrate)

3D SDF for CFc000281334 (cis-Sabinene hydrate)

3D-SDF for CFc000281334 (cis-Sabinene hydrate)

PDB for CFc000281334 (cis-Sabinene hydrate)

3D PDB for CFc000281334 (cis-Sabinene hydrate)

SMILES for CFc000281334 (cis-Sabinene hydrate)

INCHI for CFc000281334 (cis-Sabinene hydrate)

Structure for CFc000281334 (cis-Sabinene hydrate)

3D Structure for CFc000281334 (cis-Sabinene hydrate)