ContaminantDB: 18E-20-oxo-20-CoA-LTB4

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:06:25 UTC

Update Date

2016-11-09 01:22:22 UTC

Accession Number

CHEM040970

Identification

Common Name

18E-20-oxo-20-CoA-LTB4

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5R,6E,10Z,12S,14Z,18E)-20-({2-[(3-{[4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-5,12-dihydroxy-20-oxoicosa-6,8,10,14,18-pentaenoic acid	Generator
(5R,6E,10Z,12S,14Z,18E)-20-({2-[(3-{[4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-5,12-dihydroxy-20-oxoicosa-6,8,10,14,18-pentaenoate	Generator
(5R,6E,10Z,12S,14Z,18E)-20-({2-[(3-{[4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulphanyl)-5,12-dihydroxy-20-oxoicosa-6,8,10,14,18-pentaenoic acid	Generator

Chemical Formula

C₄₁H₅₈N₇O₂₁P₃S

Average Molecular Mass

1109.930 g/mol

Monoisotopic Mass

1109.264 g/mol

CAS Registry Number

Not Available

IUPAC Name

(5R,6E,8E,10Z,12S,14Z,18E)-20-({2-[(3-{[4-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-5,12-dihydroxy-20-oxoicosa-6,8,10,14,18-pentaenoate

Traditional Name

(5R,6E,8E,10Z,12S,14Z,18E)-20-[(2-{[3-({4-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene}amino)-1-oxidopropylidene]amino}ethyl)sulfanyl]-5,12-dihydroxy-20-oxoicosa-6,8,10,14,18-pentaenoate

SMILES

[H]\C(CC\C([H])=C(/[H])C(=O)SCCN=C([O-])CCN=C([O-])C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@]([H])(O)[C@@]1([H])OP(O)([O-])=O)=C(/[H])C[C@]([H])(O)C(\[H])=C(\[H])C([H])=C([H])C(\[H])=C(/[H])[C@]([H])(O)CCCC([O-])=O

InChI Identifier

InChI=1S/C41H62N7O21P3S/c1-41(2,24-66-72(63,64)69-71(61,62)65-23-29-35(68-70(58,59)60)34(55)40(67-29)48-26-47-33-37(42)45-25-46-38(33)48)36(56)39(57)44-20-19-30(51)43-21-22-73-32(54)18-11-5-3-4-8-13-27(49)14-9-6-7-10-15-28(50)16-12-17-31(52)53/h4,6-11,14-15,18,25-29,34-36,40,49-50,55-56H,3,5,12-13,16-17,19-24H2,1-2H3,(H,43,51)(H,44,57)(H,52,53)(H,61,62)(H,63,64)(H2,42,45,46)(H2,58,59,60)/p-4/b7-6+,8-4-,14-9-,15-10+,18-11+/t27-,28-,29+,34-,35-,36?,40+/m0/s1

InChI Key

PBPMTFAECBJRFW-BXWBSQFTSA-J

Chemical Taxonomy

Classification

Not classified

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	2.4 g/L	ALOGPS
logP	2.22	ALOGPS
logP	-1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	5.05	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	459.69 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	297.17 m³·mol⁻¹	ChemAxon
Polarizability	106.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

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

18E-20-oxo-20-CoA-LTB4 (CHEM040970)

Structure for CHEM040970: 18E-20-oxo-20-CoA-LTB4