ChemFOnt: Showing chemical card for Oxytocin (CFc000336963)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:30:25 UTC

Chemfont ID

CFc000336963

Molecule Identification

Common Name

Oxytocin

Definition

1820

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Arg8)-vasopressin	HMDB
(Arg8)-vasotocin	HMDB
alpha-Hypophamine	HMDB
Argipressin	HMDB
Argpressin acetate	HMDB
Biotinyl-(arg8)-vasopressin	HMDB
Cys-tyr-ile-GLN-asn-cys-pro-arg-gly-NH2	HMDB
Cys-tyr-ile-GLN-asn-cys-pro-leu-gly-NH2	HMDB
Cys-tyr-ile-THR-asn-cys-gly-leu-gly-NH2	HMDB
Cys-tyr-phe-GLN-asn-cys-pro-arg-gly-NH2	HMDB
Cys-tyr-phe-GLN-asn-cys-pro-lys-gly-NH2	HMDB
Disulfide bridge cys1-cys6	HMDB
Gly-leu-pro-c	HMDB
Ocytocin	HMDB
OXT	HMDB
Oxytocin 10 usp units in dextrose 5%	HMDB
Oxytocin 20 usp units in dextrose 5%	HMDB
Oxytocin 5 usp units in dextrose 5%	HMDB
Oxytocin acetate	HMDB
Oxytocin injection	HMDB
Pitocin	HMDB
Syntocinon	HMDB
(2S)-2-[({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-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-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-N-[(C-hydroxycarbonimidoyl)methyl]-4-methylpentanimidate	HMDB

Chemical Formula

C₄₃H₆₆N₁₂O₁₂S₂

Average Molecular Weight

1007.187

Monoisotopic Molecular Weight

1006.436457016

IUPAC Name

(2S)-2-({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

Traditional Name

CAS Registry Number

50-56-6

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31?,35-/m0/s1

InChI Key

XNOPRXBHLZRZKH-MQYCRUOZSA-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
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

Functional Ontology

Not Available

Fibroblast (HMDB: HMDB02865)

Nerve cell (HMDB: HMDB02865)

Hematocyte

Platelet (HMDB: HMDB02865)

Tissue substructure

Muscle (HMDB: HMDB02865)

Organ substructure

Hypothalamus (HMDB: HMDB02865)

Organ

Gland

Adrenal Gland (HMDB: HMDB02865)

Cellular substructure

Cytoplasm (HMDB: HMDB02865)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB02865)

Non-excretory biofluid

Biofluid or Excreta

Cerebrospinal fluid (HMDB: HMDB02865)

Source

Endogenous

Endogenous (HMDB: HMDB02865)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.055 g/L	ALOGPS
logP	-0.69	ALOGPS
logP	-5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	399.53 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	252.11 m³·mol⁻¹	ChemAxon
Polarizability	102.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0002865

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023075

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00746

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxytocin

METLIN ID

1691

PubChem Compound

53477758

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Oxytocin (CFc000336963)

MOL for CFc000336963 (Oxytocin)

3D MOL for CFc000336963 (Oxytocin)

3D SDF for CFc000336963 (Oxytocin)

3D-SDF for CFc000336963 (Oxytocin)

PDB for CFc000336963 (Oxytocin)

3D PDB for CFc000336963 (Oxytocin)

SMILES for CFc000336963 (Oxytocin)

INCHI for CFc000336963 (Oxytocin)

Structure for CFc000336963 (Oxytocin)

3D Structure for CFc000336963 (Oxytocin)