ContaminantDB: Oxytocin 1-8

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:11:13 UTC

Update Date

2016-11-09 01:22:23 UTC

Accession Number

CHEM041076

Identification

Common Name

Oxytocin 1-8

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cys-tyr-ile-GLN-asn-cys-pro-leu	HMDB
(2R)-2-({[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-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-pentaazacyclononadeca-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-methylpentanoate	Generator

Chemical Formula

C₄₀H₆₀N₁₀O₁₂S₂

Average Molecular Mass

937.094 g/mol

Monoisotopic Mass

936.383 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2R)-2-{[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacyclononadecane-4-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid

Traditional Name

(2R)-2-{[(2R)-1-[(4S,10S,13S,16S)-19-amino-13-[(2R)-butan-2-yl]-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacyclononadecane-4-carbonyl]pyrrolidin-2-yl]formamido}-4-methylpentanoic acid

SMILES

CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C(N)SSC[C@@H](NC(=O)C(CC(O)=N)NC(=O)[C@H](CCC(O)=N)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C40H60N10O12S2/c1-5-20(4)31-37(58)44-23(12-13-29(41)52)33(54)45-25(17-30(42)53)34(55)48-27(39(60)50-14-6-7-28(50)36(57)47-26(40(61)62)15-19(2)3)18-63-64-32(43)38(59)46-24(35(56)49-31)16-21-8-10-22(51)11-9-21/h8-11,19-20,23-28,31-32,51H,5-7,12-18,43H2,1-4H3,(H2,41,52)(H2,42,53)(H,44,58)(H,45,54)(H,46,59)(H,47,57)(H,48,55)(H,49,56)(H,61,62)/t20-,23+,24+,25?,26-,27-,28-,31+,32?/m1/s1

InChI Key

XGKIWGGRSRCBRX-YOKTWZFESA-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
Leucine or derivatives
Macrolactam
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
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
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Primary carboxylic acid amide
Secondary carboxylic acid amide
Organic disulfide
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen 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	0.086 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-8.3	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	12.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	366.62 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	254.35 m³·mol⁻¹	ChemAxon
Polarizability	93.65 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

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0g4r-0000000129-5a7b9c593ff634eba0c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00si-6410009568-06621f5d5dcd117b53dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9100001200-73ecbca1c2d738460d9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-0000000069-98183983dceca8657c20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0036-5420000193-0acb6b84adb8884001f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9400000010-a4b40fd2243d982bd797	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000000019-cbd2e098fa1595fcccb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-009i-3100001947-5e098828e68b0381b1a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0h90-8400005900-440568d4bbca2c327c2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000009-da9dc4fb3d99588f0e38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00m3-6800000049-11763a942c95da127ad2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-8400026940-3ad6720f768af0841872	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

HMDB0013033

FooDB ID

FDB029259

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

35032563

ChEBI ID

Not Available

PubChem Compound ID

53481590

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

Oxytocin 1-8 (CHEM041076)

Structure for CHEM041076: Oxytocin 1-8