ChemFOnt: Showing chemical card for Santalol (alpha and beta) (CFc000282804)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:30 UTC

Chemfont ID

CFc000282804

Molecule Identification

Common Name

Santalol (alpha and beta)

Definition

Santalol (alpha and beta) is also known as santalol (alpha and beta). Santalol (alpha and beta) is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Santalol (alpha and beta) is a sweet, deep, and sandalwood tasting compound found in wild celery, which makes santalol (alpha and beta) a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Santalol (a and b)	Generator
Santalol (α and β)	Generator
Santalol	MeSH

Chemical Formula

C₃₀H₄₈O₂

Average Molecular Weight

440.712

Monoisotopic Molecular Weight

440.365430786

IUPAC Name

(2Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; (2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol

Traditional Name

(2Z)-5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol; β-santalol

CAS Registry Number

11031-45-1

SMILES

[H]\C(CC[C@@]1(C)C(=C)[C@]2([H])CC[C@@]1([H])C2)=C(/C)CO.[H]\C(CC[C@]1(C)C2([H])CC3([H])[C@]([H])(C2)C13C)=C(/C)CO

InChI Identifier

InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/b10-5-;11-5-/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1

InChI Key

MDCTURIGCBTRQI-DUVCVOTCSA-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

Santalane sesquiterpenoid
Sesquiterpenoid
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Sweet

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0303288)

Food

Herb and spice

Spice

Wild celery (FooDB: FOOD00015)

Process

Not Available

Role

Biological role

Allergen (HMDB: HMDB0303288)
Trichomonicide (HMDB: HMDB0303288)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.93	ALOGPS
logP	2.82	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-2.1	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	8	ChemAxon
Refractivity	67.47 m³·mol⁻¹	ChemAxon
Polarizability	26.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010229

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24832101

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Santalol (alpha and beta) (CFc000282804)

MOL for CFc000282804 (Santalol (alpha and beta))

3D MOL for CFc000282804 (Santalol (alpha and beta))

3D SDF for CFc000282804 (Santalol (alpha and beta))

3D-SDF for CFc000282804 (Santalol (alpha and beta))

PDB for CFc000282804 (Santalol (alpha and beta))

3D PDB for CFc000282804 (Santalol (alpha and beta))

SMILES for CFc000282804 (Santalol (alpha and beta))

INCHI for CFc000282804 (Santalol (alpha and beta))

Structure for CFc000282804 (Santalol (alpha and beta))

3D Structure for CFc000282804 (Santalol (alpha and beta))