Bovine Metabolome Database: Showing metabocard for PC(DiMe(11,3)/MonoMe(9,5)) (BMDB0065963)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-04 17:40:56 UTC

Update Date

2020-04-22 16:08:51 UTC

BMDB ID

BMDB0065963

Secondary Accession Numbers

BMDB65963

Metabolite Identification

Common Name

PC(DiMe(11,3)/MonoMe(9,5))

Description

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
PC(DiMe(11,3)/MonoMe(9,5))	SMPDB
Phosphatidylcholine(11D3/9M5)	SMPDB
Phosphatidylcholine(DiMe(11,3)/MonoMe(9,5))	SMPDB
PC(11D3/9M5)	SMPDB

Chemical Formula

C₄₇H₈₃NO₁₀P

Average Molecular Weight

853.1364

Monoisotopic Molecular Weight

852.575459393

IUPAC Name

(3-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid

Traditional Name

3-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C1=C(CCCCC)OC(CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCC)O2)COP(O)(=O)OCC[N+](C)(C)C)=C1C

InChI Identifier

InChI=1S/C47H82NO10P/c1-9-11-22-28-41-35-38(3)43(56-41)29-23-18-16-17-21-26-32-47(50)57-42(37-55-59(51,52)54-34-33-48(6,7)8)36-53-46(49)31-25-20-15-13-12-14-19-24-30-45-40(5)39(4)44(58-45)27-10-2/h35,42H,9-34,36-37H2,1-8H3/p+1

InChI Key

JMGLQNWBOIECQB-UHFFFAOYSA-O

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Furanoid fatty acid
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Furan
Tetraalkylammonium salt
Heteroaromatic compound
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic salt
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Intracellular membrane

Physical Properties

State

Not Available

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	4.73	ALOGPS
logP	8.51	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.64 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	249.13 m³·mol⁻¹	ChemAxon
Polarizability	103.84 Å³	ChemAxon
Number of Rings	2	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	splash10-0udi-0000000090-f02abaf95e146c2d0b45	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-0600000090-2e86452aadf44978db14	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900041120-4e8f8de5e84ede86687d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-46c8f48bde72ae8acae0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-0485b91216f30110d29c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-0900179030-756eb9dd6480681855c1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000090-5218f35ac3ebe77b3a88	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0003000090-1df2e0de6a8294519996	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aii-0009000040-c1263cd610a599221683	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000000090-329f4fb819af7b5e17e6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000190-2e09ebe564c80fc7f5a5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0200498220-d02f6eda116db273252e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000090-5becd049a8a5daf22076	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-0600000090-e7d594815cf9a997e9b1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900041120-f1a22a9d85b3cafc78af	View in MoNA

Biological Properties

Cellular Locations

Cell membrane
Intracellular membrane

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0061398

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 PC(DiMe(11,3)/MonoMe(9,5)) (BMDB0065963)

Structure for BMDB0065963 (PC(DiMe(11,3)/MonoMe(9,5)))