Showing Compound S-(9-Deoxy-delta12-PGD2)-glutathione (FDB029272)

Record Information

Version

1.0

Creation date

2011-09-21 01:52:57 UTC

Update date

2015-07-21 06:59:40 UTC

Primary ID

FDB029272

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

S-(9-Deoxy-delta12-PGD2)-glutathione

Description

S-(9-deoxy-delta12-PGD2)-glutathione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on S-(9-deoxy-delta12-PGD2)-glutathione.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoate	HMDB
(5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoate	HMDB
(5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoic acid	HMDB
9-(S-Glutathionyl)-9-deoxy-delta('12)-prostaglandin D(,2)	HMDB
S-(9-Deoxy-δ12-PGD2)-glutathione	Generator

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-0.92	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	233.42 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	164.11 m³·mol⁻¹	ChemAxon
Polarizability	68.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C30H49N3O10S

IUPAC name

(5Z)-7-[(1R,2R)-2-[(3S)-1-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-3-hydroxyoctyl]-3-oxocyclopentyl]hept-5-enoic acid

InChI Identifier

InChI=1S/C30H49N3O10S/c1-2-3-6-10-20(34)16-24(28-19(12-14-23(28)35)9-7-4-5-8-11-26(37)38)44-18-22(29(41)32-17-27(39)40)33-25(36)15-13-21(31)30(42)43/h4,7,19-22,24,28,34H,2-3,5-6,8-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-/t19-,20-,21+,22+,24?,28+/m0/s1

InChI Key

FRARAXHWXSZZOK-JXVDKITNSA-N

Isomeric SMILES

CCCCC[C@H](O)CC(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H]1[C@@H](C\C=C/CCCC(O)=O)CCC1=O

Average Molecular Weight

643.789

Monoisotopic Molecular Weight

643.313865493

Classification

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Prostaglandin skeleton
Eicosanoid
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cysteine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
D-alpha-amino acid
Alpha-amino acid
N-substituted-alpha-amino acid
Tricarboxylic acid or derivatives
N-acyl-amine
Fatty acyl
Fatty amide
Cyclopentanol
Cyclic alcohol
Carboxamide group
Amino acid
Secondary alcohol
Secondary carboxylic acid amide
Amino acid or derivatives
Dialkylthioether
Carboxylic acid
Sulfenyl compound
Thioether
Primary amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Primary aliphatic amine
Organonitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006w-2101091000-40d7477fa04c0fa217cd	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	S-(9-Deoxy-delta12-PGD2)-glutathione, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-057j-1011169000-aa3e62797d46370d0fe6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0032-7303792000-ed107c74b2aee3cb5721	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7i-9215530000-68cd623d66ab0dc01fa2	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xu-0016059000-aa7b927da55a0c1a16e6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gb9-0119010000-d95b17299bb3810cb4d3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k95-3922000000-fd2ce3e630776c2bba86	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0002119000-337a81edc30f36a9a6c0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05rs-5203779000-403625909a94693d1bdf	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9200310000-9be2c2d8197b05e6675d	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-0060119000-08689d9d67deb44dd9c9	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08mr-3950043000-c95cc548c20151e6f309	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-8911000000-4b59923dbee3c292ee0f	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30776689

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53481597

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB13057

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound S-(9-Deoxy-delta12-PGD2)-glutathione (FDB029272)

Structure for FDB029272 (S-(9-Deoxy-delta12-PGD2)-glutathione)