ContaminantDB: Lypressin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (3)XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:32:23 UTC

Update Date

2026-05-14 19:43:46 UTC

Accession Number

CHEM019818

Identification

Common Name

Lypressin

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-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
Diapid	ChEMBL, MeSH
8 Lysine vasopressin	MeSH
8-Lysine vasopressin	MeSH
Lypressin	MeSH
Lys vasopressin	MeSH
Lys-vasopressin	MeSH
Lysine vasopressin	MeSH
Lysyl vasopressin	MeSH
Postacton	MeSH
Vasopressin, 8-lysine	MeSH
Vasopressin, lysine	MeSH
Vasopressin, lysyl	MeSH

Chemical Formula

C₄₆H₆₅N₁₃O₁₂S₂

Average Molecular Mass

1056.230 g/mol

Monoisotopic Mass

1055.432 g/mol

CAS Registry Number

50-57-7

IUPAC Name

(2S)-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

(2S)-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-hydroxycarbonimidoylmethyl)-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-hydroxycarbonimidoylmethyl)hexanimidic acid

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

Molecular Framework

Aromatic heteromonocyclic 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	0.076 g/L	ALOGPS
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	105.27 Å³	ChemAxon
Number of Rings	4	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	splash10-007a-9010031000-353c6db95c25468a683b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9010000101-9137634c04e24ec800e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-7932111100-e5fcce36f343659efd29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000002002-fe22a0dc1a44e718b6f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kou-8120103009-f53bb14fef85ea3d0fd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-6690021330-c046721d07bdc3929fc8	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

DBSALT002465

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

644076

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

Lypressin (CHEM019818)

Structure for CHEM019818: Lypressin