ContaminantDB: Gonadotropin releasing hormone

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:10:09 UTC

Update Date

2016-11-09 01:22:23 UTC

Accession Number

CHEM041044

Identification

Common Name

Gonadotropin releasing hormone

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(pyro)Glu-his-TRP-ser-tyr-gly-leu-arg-pro-gly-NH2	HMDB
GNRH	HMDB
Gonadoliberin	HMDB
lH-RH	HMDB
Luteinizing hormone-releasing hormone	HMDB
PGlu-his-TRP-ser-tyr-gly-leu-arg-pro-gly-NH2	HMDB
4-Amino-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2R)-5-carbamimidamido-1-[(2R)-2-{[(C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl)-C-hydroxycarbonimidoyl]butanoate	Generator

Chemical Formula

C₅₅H₇₇N₁₇O₁₄

Average Molecular Mass

1200.305 g/mol

Monoisotopic Mass

1199.584 g/mol

CAS Registry Number

71447-49-9

IUPAC Name

4-amino-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2R)-5-carbamimidamido-1-[(2R)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl)carbamoyl]butanoic acid

Traditional Name

4-amino-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2R)-5-carbamimidamido-1-[(2R)-2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl)carbamoyl]butanoic acid

SMILES

CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)C(CC1=CN=CN1)NC(=O)C(N)CCC(O)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C55H77N17O14/c1-29(2)19-38(49(81)67-37(9-5-17-61-55(58)59)54(86)72-18-6-10-43(72)53(85)63-25-44(57)75)66-45(76)26-64-48(80)39(20-30-11-13-33(74)14-12-30)69-52(84)42(27-73)71-50(82)40(21-31-23-62-36-8-4-3-7-34(31)36)70-51(83)41(22-32-24-60-28-65-32)68-47(79)35(56)15-16-46(77)78/h3-4,7-8,11-14,23-24,28-29,35,37-43,62,73-74H,5-6,9-10,15-22,25-27,56H2,1-2H3,(H2,57,75)(H,60,65)(H,63,85)(H,64,80)(H,66,76)(H,67,81)(H,68,79)(H,69,84)(H,70,83)(H,71,82)(H,77,78)(H4,58,59,61)/t35?,37-,38+,39+,40+,41?,42+,43-/m1/s1

InChI Key

KTVPQHFLYINKPT-BWHZHEQWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Glutamic acid or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Serine or derivatives
Triptan
Alpha-amino acid amide
3-alkylindole
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Imidazolyl carboxylic acid derivative
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Amino fatty acid
Phenol
Hydroxy fatty acid
Substituted pyrrole
Fatty amide
Fatty acyl
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Pyrrolidine
Pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Azole
Imidazole
Amino acid or derivatives
Amino acid
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Monocarboxylic acid or derivatives
Azacycle
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Alcohol
Primary amine
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.036 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-7.6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	11.55	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	506.35 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	316 m³·mol⁻¹	ChemAxon
Polarizability	123.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1920100400-19d4c5e28a178fc98fbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0w4r-7910400200-0c9fec4416c09b2e87d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-114i-6920201200-5247c131cf00bc40abb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0apj-2900000000-d29b1398d924ebc2a31e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ac0-8901101100-3eb34365562972d007a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9401111221-cbfe8a0f97b86d04b352	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1652914410-22ca80364808096c5e90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-2920854210-4c2c8207390a9076e3bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05di-3230901000-7d3a3f3fd490cd3fc825	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-3900620000-7aff90d4090e2e150c8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0mdi-7901325410-9d3730093592779f2db4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-6930203270-e4fc088cd0a5467f7924	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0012965

FooDB ID

FDB029226

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

Gonadotropin-releasing hormone

Chemspider ID

35032555

ChEBI ID

Not Available

PubChem Compound ID

53481562

Kegg Compound ID

C07612

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Gonadotropin releasing hormone (CHEM041044)

Structure for CHEM041044: Gonadotropin releasing hormone