ChemFOnt: Showing chemical card for 1-hexadecyl-glycero-3-phosphate (CFc000042737)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:24 UTC

Chemfont ID

CFc000042737

Molecule Identification

Common Name

1-hexadecyl-glycero-3-phosphate

Definition

1-hexadecyl-glycero-3-phosphate is also known as PA(O-16:0/0:0). 1-hexadecyl-glycero-3-phosphate is considered to be practically insoluble (in water) and acidic. 1-hexadecyl-glycero-3-phosphate is a glycerophosphate lipid molecule

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
PA(O-16:0/0:0)	ChEBI
1-Hexadecyl-sn-glycerol 3-phosphoric acid	Generator
1-Hexadecyl-glycero-3-phosphoric acid	Generator

Chemical Formula

C₁₉H₄₁O₆P

Average Molecular Weight

396.505

Monoisotopic Molecular Weight

396.264076038

IUPAC Name

[(2R)-3-(hexadecyloxy)-2-hydroxypropoxy]phosphonic acid

Traditional Name

(2R)-3-(hexadecyloxy)-2-hydroxypropoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COCCCCCCCCCCCCCCCC)COP(O)(O)=O

InChI Identifier

InChI=1S/C19H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19-20H,2-18H2,1H3,(H2,21,22,23)/t19-/m1/s1

InChI Key

XLVRFPVHQPHXAA-LJQANCHMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylglycerophosphates. Monoalkylglycerophosphates are compounds containing glycerophosphate moiety attached to an fatty acyl chain through an ether bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

Monoalkylglycerophosphates

Alternative Parents

Substituents

Monoalkylglycerophosphate
Monoalkyl phosphate
Glycerol ether
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-alkyl-sn-glycerol 3-phosphate (CHEBI:63818 )
Monoalkylglycerophosphates (LMGP10060005 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062325)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0036 g/L	ALOGPS
logP	4.7	ALOGPS
logP	5.34	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	105.23 m³·mol⁻¹	ChemAxon
Polarizability	47.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062325

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

11825433

PDB ID

Not Available

ChEBI ID

63818

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-hexadecyl-glycero-3-phosphate (CFc000042737)

MOL for CFc000042737 (1-hexadecyl-glycero-3-phosphate)

3D MOL for CFc000042737 (1-hexadecyl-glycero-3-phosphate)

3D SDF for CFc000042737 (1-hexadecyl-glycero-3-phosphate)

3D-SDF for CFc000042737 (1-hexadecyl-glycero-3-phosphate)

PDB for CFc000042737 (1-hexadecyl-glycero-3-phosphate)

3D PDB for CFc000042737 (1-hexadecyl-glycero-3-phosphate)

SMILES for CFc000042737 (1-hexadecyl-glycero-3-phosphate)

INCHI for CFc000042737 (1-hexadecyl-glycero-3-phosphate)

Structure for CFc000042737 (1-hexadecyl-glycero-3-phosphate)

3D Structure for CFc000042737 (1-hexadecyl-glycero-3-phosphate)