Bovine Metabolome Database: Showing metabocard for PIP(16:2(9Z,12Z)/18:0) (BMDB0009944)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 17:54:47 UTC

Update Date

2020-05-11 19:48:01 UTC

BMDB ID

BMDB0009944

Secondary Accession Numbers

BMDB09944

Metabolite Identification

Common Name

PIP(16:2(9Z,12Z)/18:0)

Description

PIP(16:2(9Z,12Z)/18:0) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(1R,2R,3S)-3-({[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonate	Generator

Chemical Formula

C₄₃H₈₀O₁₆P₂

Average Molecular Weight

915.045

Monoisotopic Molecular Weight

914.492160492

IUPAC Name

{[(1R,2R,3S)-3-({[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

Traditional Name

[(1R,2R,3S)-3-{[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h8,10,14,16,35,38-43,46-49H,3-7,9,11-13,15,17-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b10-8-,16-14-/t35-,38?,39?,40?,41-,42-,43+/m1/s1

InChI Key

SNVHCYWMCGHCMU-YUKIGACMSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Status

Expected 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	6.18	ALOGPS
logP	9.04	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	256.04 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	232.88 m³·mol⁻¹	ChemAxon
Polarizability	99.79 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	splash10-00kb-2091015042-d155cabb3d4858d956a0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kk-0094013020-236b817cb05876a1f416	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-4692061020-a555b8f9b91cfd52203b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fai-2091002011-5c0892866dbc8e51c30d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-7092001010-fb7b5f8420963e920895	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9020000000-f8cf9e419cc21b685472	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Intracellular membrane
Membrane

Biospecimen Locations

All Tissues
Brain

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
All Tissues	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Brain	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	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

Not Available

Showing metabocard for PIP(16:2(9Z,12Z)/18:0) (BMDB0009944)

Structure for BMDB0009944 (PIP(16:2(9Z,12Z)/18:0))