Showing Compound Persin (FDB020985)

Record Information

Version

1.0

Creation date

2010-04-08 22:15:23 UTC

Update date

2019-11-26 03:19:43 UTC

Primary ID

FDB020985

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Persin

Description

Persin belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a significant number of articles have been published on Persin.

CAS Number

56164-07-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(R)-Persin	HMDB
(r)-persin	biospider
(Z,Z)-1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one	MeSH, HMDB
1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one	MeSH, HMDB
2-Hydroxy-4-oxo-12,15-heneicosadien-1-yl acetate	HMDB
Persin	db_source
Persin, R-(Z,Z)-isomer	MeSH, HMDB
Persin, S-(Z,Z)-isomer	MeSH, HMDB

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00041 g/L	ALOGPS
logP	6.22	ALOGPS
logP	5.98	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.25	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	113.59 m³·mol⁻¹	ChemAxon
Polarizability	46.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C23H40O4

IUPAC name

(12Z,15Z)-2-hydroxy-4-oxohenicosa-12,15-dien-1-yl acetate

InChI Identifier

InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,23,26H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-

InChI Key

IBDVBNUJEGRVQN-NQLNTKRDSA-N

Isomeric SMILES

CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(O)COC(C)=O

Average Molecular Weight

380.5613

Monoisotopic Molecular Weight

380.292659768

Classification

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Fatty alcohol ester
Beta-hydroxy ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Fatty alcohols (LMFA05000011 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Urine

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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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	C 72.59%; H 10.59%; O 16.82%	DFC
Melting Point	Not Available
Optical Rotation	[a]24D +11.3 (c, 4.5 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Persin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ir3-9874000000-9c00324e664d11988bbb	Spectrum
Predicted GC-MS	Persin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004u-9523000000-4b6148b9601e165942ec	Spectrum
Predicted GC-MS	Persin, 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, Negative	splash10-056r-9017000000-e95d937f32054dc891e4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9012000000-2a2308082f553fa682dd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-978ba8fd359c120dc36c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-3109000000-7cd4aeaed775312331d6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9115000000-d989088e23c4b68ce74f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9111000000-fdfc84d495f759f30a68	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-1019000000-cb480e576b2a60b99bdf	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ir0-4389000000-996d3eb773ae35b66c96	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9481000000-87b48c679406f5dc1d5c	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-1119000000-656bdd9f416a365f748d	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-008i-9806000000-650c451b420ce24fb957	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o4-9400000000-a69603200dfe3da3c42d	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4446387

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5283266

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB41103

CRC / DFC (Dictionary of Food Compounds) ID

NHP31-O:NHP33-Q

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

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

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 Persin (FDB020985)

Structure for FDB020985 (Persin)