Bovine Metabolome Database: Showing metabocard for Vasopressin (BMDB0001980)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References enzymes (8) Show 8 proteins XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:49:30 UTC

Update Date

2020-05-11 20:57:08 UTC

BMDB ID

BMDB0001980

Secondary Accession Numbers

BMDB01980

Metabolite Identification

Common Name

Vasopressin

Description

Vasopressin 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. Vasopressin is a moderately acidic compound (based on its pKa). In cattle, vasopressin is involved in the metabolic pathway called the vasopressin regulation of water homeostasis pathway.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-6-Amino-2-({[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]hexanimidate	Generator

Chemical Formula

C₄₆H₆₅N₁₃O₁₂S₂

Average Molecular Weight

1056.23

Monoisotopic Molecular Weight

1055.431706933

IUPAC Name

(2R)-6-amino-2-({[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(C-hydroxycarbonimidoyl)methyl]hexanimidic acid

Traditional Name

antidiuretic hormone

CAS Registry Number

Not Available

SMILES

[H][C@](CCCCN)(N=C(O)[C@]1([H])CCCN1C(=O)[C@]1([H])CSSC[C@]([H])(N)C(O)=N[C@@]([H])(CC2=CC=C(O)C=C2)C(O)=N[C@@]([H])(CC2=CC=CC=C2)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N1)C(O)=NCC(O)=N

InChI Identifier

InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29+,30-,31-,32-,33-,34-,35-/m0/s1

InChI Key

BJFIDCADFRDPIO-OGNLOKFRSA-N

Chemical Taxonomy

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
Cyclic alpha peptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Organic disulfide
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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

Cytoplasm

Physical Properties

State

Solid

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	0.89	ALOGPS
logP	2.28	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	452.95 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	303.23 m³·mol⁻¹	ChemAxon
Polarizability	106.56 Å³	ChemAxon
Number of Rings	4	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	splash10-00dr-9010000000-57a5c554a2fd7fd61114	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000101-d3abc763188dbdfae438	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9100000000-e6f5c243cfa1bdcf5cf4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udr-9000000003-3550d2c233606e4b7f46	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9020000124-3302e10e7194cf90795f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9110000010-110d575fea1520ce3b81	View in MoNA

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Adrenal Cortex
Adrenal Gland
Adrenal Medulla
Bladder
Brain
Epidermis
Fibroblasts
Kidney
Liver
Neuron
Pancreas
Platelet
Testis
Thyroid Gland

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Adrenal Cortex	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Adrenal Gland	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Adrenal Medulla	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Bladder	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Brain	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Epidermis	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Fibroblasts	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Kidney	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Liver	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Neuron	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Pancreas	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Platelet	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Testis	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details
Thyroid Gland	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	Not Applicable	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

Not Available

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

Vasopressin

METLIN ID

Not Available

PubChem Compound

57504233

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Vasopressin V2 receptor

General function:: Not Available
Specific function:: Involved in renal water reabsorption. Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate adenylate cyclase.
Gene Name:: AVPR2
Uniprot ID:: C5HF06
Molecular weight:: 40236.0

Enzyme Details

2. Vasopressin V1b receptor

General function:: Involved in vasopressin receptor activity
Specific function:: Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate a phosphatidyl-inositol-calcium second messenger system.
Gene Name:: Not Available
Uniprot ID:: Q95L48
Molecular weight:: 23433.0

Enzyme Details

3. Vasopressin V2 receptor

General function:: Involved in vasopressin receptor activity
Specific function:: Receptor for arginine vasopressin (PubMed:7698346, PubMed:8257689). The activity of this receptor is mediated by G proteins which activate adenylate cyclase. Involved in renal water reabsorption (By similarity).
Gene Name:: AVPR2
Uniprot ID:: P48044
Molecular weight:: 40236.0

Enzyme Details

4. Oxytocin receptor

General function:: Involved in oxytocin receptor activity
Specific function:: Receptor for oxytocin. The activity of this receptor is mediated by G proteins which activate a phosphatidylinositol-calcium second messenger system.
Gene Name:: Not Available
Uniprot ID:: Q71UE1
Molecular weight:: 34166.0

Enzyme Details

5. Oxytocin receptor

General function:: Involved in oxytocin receptor activity
Specific function:: Receptor for oxytocin. The activity of this receptor is mediated by G proteins which activate a phosphatidylinositol-calcium second messenger system.
Gene Name:: OXTR
Uniprot ID:: P56449
Molecular weight:: 43378.0

Enzyme Details

6. V2 vasopressin receptor

General function:: Involved in vasopressin receptor activity
Specific function:: Not Available
Gene Name:: Not Available
Uniprot ID:: Q9TRD9
Molecular weight:: 1904.0

Enzyme Details

7. Vasopressin V1a receptor

General function:: Involved in vasopressin receptor activity
Specific function:: Receptor for arginine vasopressin. The activity of this receptor is mediated by G proteins which activate a phosphatidyl-inositol-calcium second messenger system.
Gene Name:: AVPR1A
Uniprot ID:: A2VDS9
Molecular weight:: 46576.0

Enzyme Details

8. Solute carrier organic anion transporter family member 3A1

General function:: Involved in transporter activity
Specific function:: Mediates the Na(+)-independent transport of organic anions. Mediates transport of prostaglandins (PG) E1 and E2, thyroxine (T4), deltorphin II, BQ-123 and vasopressin.
Gene Name:: SLCO3A1
Uniprot ID:: Q8HYW2
Molecular weight:: 76555.0

Showing metabocard for Vasopressin (BMDB0001980)

Structure for BMDB0001980 (Vasopressin)

Enzymes