Bovine Metabolome Database: Showing metabocard for 1-Phosphatidyl-D-myo-inositol (BMDB0006953)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:27:45 UTC

Update Date

2020-04-22 15:19:07 UTC

BMDB ID

BMDB0006953

Secondary Accession Numbers

BMDB06953

Metabolite Identification

Common Name

1-Phosphatidyl-D-myo-inositol

Description

1-Phosphatidyl-D-myo-inositol is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2S)-2,3-Bis(formyloxy)propoxy]({[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinate	Generator

Chemical Formula

C₁₁H₁₉O₁₃P

Average Molecular Weight

390.234

Monoisotopic Molecular Weight

390.05632767

IUPAC Name

[(2S)-2,3-bis(formyloxy)propoxy]({[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

Traditional Name

1-phosphatidyl-D-myo-inositol

CAS Registry Number

Not Available

SMILES

[H][C@](COC=O)(COP(O)(=O)OC1([H])[C@@]([H])(O)[C@@]([H])(O)C([H])(O)[C@]([H])(O)[C@@]1([H])O)OC=O

InChI Identifier

InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5-,6?,7-,8-,9-,10+,11?/m0/s1

InChI Key

GUBXYMKIJFOYOA-RYJPWIOHSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Intracellular membrane
Membrane

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.7	ALOGPS
logP	-4.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	209.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	72.71 m³·mol⁻¹	ChemAxon
Polarizability	32.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-1419000000-08c5bc75056086c4b5a8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p2-8869000000-72eaa1288b88098a7222	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gwb-6900000000-66df81cdb389a8c99d0b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01p6-2029000000-652f884ee82f889f4d0c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-054o-9266000000-43c537134a950878d534	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9010000000-c00ebd4a0e7d9b7a8edf	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Intracellular membrane
Membrane

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 1779072	details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 11913692	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Jensen RG: The composition of bovine milk lipids: January 1995 to December 2000. J Dairy Sci. 2002 Feb;85(2):295-350. doi: 10.3168/jds.S0022-0302(02)74079-4. [PubMed:11913692 ]
Jensen RG, Ferris AM, Lammi-Keefe CJ: The composition of milk fat. J Dairy Sci. 1991 Sep;74(9):3228-43. doi: 10.3168/jds.S0022-0302(91)78509-3. [PubMed:1779072 ]

Showing metabocard for 1-Phosphatidyl-D-myo-inositol (BMDB0006953)

Structure for BMDB0006953 (1-Phosphatidyl-D-myo-inositol)