ContaminantDB: CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 17:58:56 UTC

Update Date

2016-11-09 01:22:06 UTC

Accession Number

CHEM039577

Identification

Common Name

CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/18:2(9Z,12Z))

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2R)-3-[(7E,10E,13E,16E,19E)-Docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propoxy][2-hydroxy-3-({hydroxy[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphinate	Generator

Chemical Formula

C₈₇H₁₄₀O₁₇P₂

Average Molecular Mass

1520.008 g/mol

Monoisotopic Mass

1518.957 g/mol

CAS Registry Number

Not Available

IUPAC Name

[(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propoxy][2-hydroxy-3-({hydroxy[(2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphinic acid

Traditional Name

(2R)-3-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyloxy]propoxy(2-hydroxy-3-{[hydroxy((2R)-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}propoxy)phosphinic acid

SMILES

[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCC([H])(O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CC)OC(=O)CCCC([H])=C([H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

InChI Identifier

InChI=1S/C87H140O17P2/c1-5-9-13-17-21-25-29-33-37-39-40-42-45-48-52-56-60-64-68-72-85(90)98-78-83(104-87(92)74-70-66-62-58-54-50-46-41-38-34-30-26-22-18-14-10-6-2)80-102-106(95,96)100-76-81(88)75-99-105(93,94)101-79-82(103-86(91)73-69-65-61-57-53-49-44-36-32-28-24-20-16-12-8-4)77-97-84(89)71-67-63-59-55-51-47-43-35-31-27-23-19-15-11-7-3/h9,11,13,15,21-28,33-38,40,42-44,46,48,50,52,58,60,62,64,81-83,88H,5-8,10,12,14,16-20,29-32,39,41,45,47,49,51,53-57,59,61,63,65-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9+,15-11+,25-21+,26-22+,27-23+,28-24+,37-33+,38-34+,42-40+,43-35+,44-36+,50-46+,52-48+,62-58+,64-60+/t81?,82-,83-/m1/s1

InChI Key

NSNTZLQFLUAGLP-QHOUHMEISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerophosphoglycerols

Direct Parent

Cardiolipins

Alternative Parents

Substituents

Cardiolipin
Tetracarboxylic acid or derivatives
Dialkyl phosphate
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0001 g/L	ALOGPS
logP	8.82	ALOGPS
logP	24.51	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	236.95 Å²	ChemAxon
Rotatable Bond Count	77	ChemAxon
Refractivity	451.26 m³·mol⁻¹	ChemAxon
Polarizability	175.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0j4u-0092030011-711e6c2ce479773ee817	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ik9-0092021010-ea2452c85ca1b3b944c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0095042210-7d78753b1bf4091ae57b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-0095000000-5b45aac266451870fd18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-5096101111-d73d72bae64792b90f38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9062001100-1cbf05c1e900b78f92ea	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/18:2(9Z,12Z)) (CHEM039577)

Structure for CHEM039577: CL(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/18:3(9Z,12Z,15Z)/18:2(9Z,12Z))