Bovine Metabolome Database: Showing metabocard for PIP(18:1(9Z)/18:0) (BMDB0009972)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 17:55:34 UTC

Update Date

2020-05-11 19:48:25 UTC

BMDB ID

BMDB0009972

Secondary Accession Numbers

BMDB09972

Metabolite Identification

Common Name

PIP(18:1(9Z)/18:0)

Description

PIP(18:1(9Z)/18:0) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonate	Generator

Chemical Formula

C₄₅H₈₆O₁₆P₂

Average Molecular Weight

945.115

Monoisotopic Molecular Weight

944.539110685

IUPAC Name

{[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

Traditional Name

[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=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/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h17,19,37,40-45,48-51H,3-16,18,20-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b19-17-/t37-,40?,41?,42?,43-,44-,45+/m1/s1

InChI Key

CRCVHZNACRWLHX-AWNNHTHGSA-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	6.58	ALOGPS
logP	10.29	ChemAxon
logS	-5.2	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	43	ChemAxon
Refractivity	240.96 m³·mol⁻¹	ChemAxon
Polarizability	105.07 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	splash10-02bb-4093108118-8e59d313da825eb4c53d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02k9-1089107003-3200c9d622c38e0f6a88	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-6985144211-0595d7b4120769c9a0cf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01u3-3091004004-5d01f87dc796225f20ba	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0059-9083001001-9678e91f3f00b9e254d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9010000000-56d873e1510bb9d45959	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(18:1(9Z)/18:0) (BMDB0009972)

Structure for BMDB0009972 (PIP(18:1(9Z)/18:0))