Showing Compound all-trans-Hexaprenyl diphosphate (FDB028840)

Record Information

Version

1.0

Creation date

2011-09-21 01:45:51 UTC

Update date

2020-09-17 15:39:33 UTC

Primary ID

FDB028840

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

all-trans-Hexaprenyl diphosphate

Description

all-trans-Hexaprenyl diphosphate belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety. Based on a literature review a small amount of articles have been published on all-trans-Hexaprenyl diphosphate.

CAS Number

481-06-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(2e,6e,10e,14e,18e)-3,7,11,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diate	ChEBI
(2e,6e,10e,14e,18e)-3,7,11,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diic acid	Generator
(2E,6E,10E,14E,18E)-3,7,11,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphate	ChEBI
(2E,6E,10E,14E,18E)-3,7,11,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl trihydrogen diphosphoric acid	Generator
(e)-Hexaprenyl diate	HMDB
(E)-Hexaprenyl diphosphate	HMDB
all-trans-Hexaprenyl diate	ChEBI
all-trans-Hexaprenyl diic acid	Generator
all-trans-Hexaprenyl diphosphoric acid	Generator

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00072 g/L	ALOGPS
logP	5.95	ALOGPS
logP	8.6	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	168.14 m³·mol⁻¹	ChemAxon
Polarizability	67.36 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

C30H52O7P2

IUPAC name

[({[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

InChI Identifier

InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/b26-15+,27-17+,28-19+,29-21+,30-23+

InChI Key

NGFSMHKFTZROKJ-MMSZMYIBSA-N

Isomeric SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OP(O)(O)=O

Average Molecular Weight

586.6772

Monoisotopic Molecular Weight

586.318827042

Classification

Description

Belongs to the class of organic compounds known as bactoprenol diphosphates. These are polyprenyl compounds consisting of a diphosphate group substituted by a bactoprenyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Bactoprenol diphosphates

Alternative Parents

Substituents

Bactoprenol diphosphate
Polyprenyl diphosphate
Polyprenyl monophosphate
Sesterterpenoid
Organic pyrophosphate
Isoprenoid phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

all-trans-polyprenyl diphosphate (CHEBI:17528 )
hexaprenyl diphosphate (CHEBI:17528 )
Polyterpenoids (C01230 )
Bactoprenol diphosphates (LMPR03030005 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Plant:

Process

Naturally occurring process:

Biological process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Biochemical process:

Cellular process:

Cell signaling

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	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
Predicted GC-MS	all-trans-Hexaprenyl diphosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00tb-7466390000-1a091a15f69aa600fd33	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0202690000-ca7be5f91d120b34e02f	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2312910000-a18bd263c2252df7e12b	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-4439820000-433602f028fdf8312339	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0400090000-eba550c0908e0bdcc04f	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-7900010000-903a330facd80aef97a7	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-5db7557b14be93fbdd9b	2016-09-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0100290000-dc5d848846327789fd85	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aos-0004930000-e9910289e743569a483c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-020a-1925210000-a29abfabad842bde7acf	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000090000-8f206fdd3583884650db	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1300190000-fbac398a5a0b0394af5d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9400000000-c2d5c8e79c928bb87206	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4444089

ChEMBL ID

Not Available

KEGG Compound ID

C01230

Pubchem Compound ID

5280413

Pubchem Substance ID

Not Available

ChEBI ID

17528

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB12188

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

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

Abalone	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Abiyuch	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Acerola	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Acorn	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Adzuki bean	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Agar	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis
Agave	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Alaska blueberry	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Alaska wild rhubarb	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB
Alfalfa	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis, HMDB