ChemFOnt: Showing chemical card for cis-Sesquisabinene hydrate (CFc000282621)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:09 UTC

Chemfont ID

CFc000282621

Molecule Identification

Common Name

cis-Sesquisabinene hydrate

Definition

Cis-sesquisabinene hydrate is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Cis-sesquisabinene hydrate is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Cis-sesquisabinene hydrate can be found in ginger, which makes cis-sesquisabinene hydrate a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
7-Epi-cis-sesquisabinene hydric acid	Generator
cis-Sesquisabinene hydric acid	Generator

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

(2R,5S)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol

Traditional Name

(2R,5S)-2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol

CAS Registry Number

7235-40-7

SMILES

CC(CCC=C(C)C)[C@]12CC1[C@](C)(O)CC2

InChI Identifier

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/t12?,13?,14-,15+/m1/s1

InChI Key

IRDFGGRWKUKANK-CVSAEHQPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquisabinane sesquiterpenoid
Sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303105)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	4.22	ALOGPS
logP	3.55	ChemAxon
logS	-3.8	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	4	ChemAxon
Refractivity	69.36 m³·mol⁻¹	ChemAxon
Polarizability	27.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303105

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007794

KNApSAcK ID

Not Available

Chemspider ID

4933840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6428435

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for cis-Sesquisabinene hydrate (CFc000282621)

MOL for CFc000282621 (cis-Sesquisabinene hydrate)

3D MOL for CFc000282621 (cis-Sesquisabinene hydrate)

3D SDF for CFc000282621 (cis-Sesquisabinene hydrate)

3D-SDF for CFc000282621 (cis-Sesquisabinene hydrate)

PDB for CFc000282621 (cis-Sesquisabinene hydrate)

3D PDB for CFc000282621 (cis-Sesquisabinene hydrate)

SMILES for CFc000282621 (cis-Sesquisabinene hydrate)

INCHI for CFc000282621 (cis-Sesquisabinene hydrate)

Structure for CFc000282621 (cis-Sesquisabinene hydrate)

3D Structure for CFc000282621 (cis-Sesquisabinene hydrate)