Showing Compound (3S,6E)-Nerolidol (FDB021837)

Record Information

Version

1.0

Creation date

2011-05-09 16:27:12 UTC

Update date

2015-07-21 06:56:29 UTC

Primary ID

FDB021837

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(3S,6E)-Nerolidol

Description

(3S,6E)-Nerolidol, also known as (3S)-trans-nerolidol, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle (3S,6E)-Nerolidol is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

1119-38-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(+)-trans-Nerolidol	HMDB
(3S)-(e)-Nerolidol	HMDB
(3S)-(E)-Nerolidol	manual
(3S)-trans-Nerolidol	HMDB
(S)-(+)-trans-Nerolidol	HMDB
(S)-trans-Nerolidol	HMDB
(S,e)-Nerolidol	HMDB
(S,E)-Nerolidol	manual
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (3S,6E)-	manual
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (e)-(S)-(+)- (8ci)	HMDB

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	4.05	ALOGPS
logP	3.68	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	18.46	ChemAxon
pKa (Strongest Basic)	-1.3	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	7	ChemAxon
Refractivity	64.05 m³·mol⁻¹	ChemAxon
Polarizability	24.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C13H22O

IUPAC name

(3S,6E)-3,7-dimethylundeca-1,6,10-trien-3-ol

InChI Identifier

InChI=1S/C13H22O/c1-5-7-9-12(3)10-8-11-13(4,14)6-2/h5-6,10,14H,1-2,7-9,11H2,3-4H3/b12-10+/t13-/m1/s1

InChI Key

JIFKIUVSUFVKTE-RSKUSDAESA-N

Isomeric SMILES

C\C(CCC=C)=C/CC[C@](C)(O)C=C

Average Molecular Weight

194.3132

Monoisotopic Molecular Weight

194.167065326

Classification

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Biological role:

Industrial application:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	(3S,6E)-Nerolidol, non-derivatized, GC-MS Spectrum	splash10-00kf-9300000000-87c392b8c742170b27d2	Spectrum
Predicted GC-MS	(3S,6E)-Nerolidol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9500000000-0a36ae94fa3b188bbcce	Spectrum
Predicted GC-MS	(3S,6E)-Nerolidol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-7940000000-c3211411f42209c3ff07	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-1900000000-ffb76017693215cbc7b9	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9700000000-1a594131a196a341a603	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gc3-9000000000-b140041c258254e8e01d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-00b9029e73b2827d6504	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-f7c403f2cc4b4e2e755d	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gk9-9700000000-1fec867209a88b752906	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777580

ChEMBL ID

Not Available

KEGG Compound ID

C09704

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

59958

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41629

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Nerolidol

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (3S,6E)-Nerolidol (FDB021837)

Structure for FDB021837 ((3S,6E)-Nerolidol)