ContaminantDB: DHAP(8:0)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 20:36:24 UTC

Update Date

2016-11-09 01:22:15 UTC

Accession Number

CHEM040414

Identification

Common Name

DHAP(8:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Capryloylglycerone 3-phosphate	HMDB
1-Octanoylglycerone 3-phosphate	HMDB
Alkyldihydroxyacetonephosphate	HMDB
Octanoyl dhap	HMDB
Octanoyl dihydroxyacetone phosphate	HMDB
Octanoyl-glycerone 3-phosphate	HMDB
Octanoyldihydroxyacetonephosphate	HMDB
[3-(Octanoyloxy)-2-oxopropoxy]phosphonate	Generator, HMDB

Chemical Formula

C₁₁H₂₁O₇P

Average Molecular Mass

296.254 g/mol

Monoisotopic Mass

296.102 g/mol

CAS Registry Number

Not Available

IUPAC Name

[3-(octanoyloxy)-2-oxopropoxy]phosphonic acid

Traditional Name

3-(octanoyloxy)-2-oxopropoxyphosphonic acid

SMILES

CCCCCCCC(=O)OCC(=O)COP(O)(O)=O

InChI Identifier

InChI=1S/C11H21O7P/c1-2-3-4-5-6-7-11(13)17-8-10(12)9-18-19(14,15)16/h2-9H2,1H3,(H2,14,15,16)

InChI Key

PQQGELFARUCGEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as o-acylglycerone-phosphates. These are glycerone-3-phosphates carrying an acyl substituent at the 1-position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

O-acylglycerone-phosphates

Alternative Parents

Substituents

O-acylglycerone-phosphate
Monosaccharide phosphate
Fatty acid ester
Alpha-acyloxy ketone
Monoalkyl phosphate
Monosaccharide
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.61 g/L	ALOGPS
logP	1.05	ALOGPS
logP	1.71	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	67.26 m³·mol⁻¹	ChemAxon
Polarizability	29.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-8900000000-938c4a45f306ee6a0b13	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004m-3930000000-73090c075c711c3517ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9400000000-63eebeadc98d905f3bb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-d15f0a645758e7d9f287	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1190000000-51e1c79820945e36db4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-5900000000-bb046a9b4c6e42e67ecd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1900000000-d2b568173010e7866d12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-4950000000-d790e8d3f12567bd72a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fc1-5910000000-700b313840cb08c20ef5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052e-9100000000-1ecfd37baa73a2806e4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0590000000-7b37c61be3ec420fc992	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00b9-4900000000-bf8b810ddb0c7cb9ef7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-ff89ef345f1824d86e28	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0011685

FooDB ID

FDB028372

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

30776598

ChEBI ID

172525

PubChem Compound ID

53481029

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

DHAP(8:0) (CHEM040414)

Structure for CHEM040414: DHAP(8:0)