ContaminantDB: Carboprost Tromethamine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:20:26 UTC

Update Date

2016-11-09 01:17:25 UTC

Accession Number

CHEM022108

Identification

Common Name

Carboprost Tromethamine

Class

Small Molecule

Description

Prostaglandin F2alpha in which the hydrogen at position 15 is substituted by methyl (S configuration). It is used as an abortifacient agent that is effective in both the first and second trimesters of pregnancy.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
(15S)-15-Methyl-PGF2alpha	ChEBI
(15S)-15-Methylprostaglandin F2alpha	ChEBI
15(S)-15-Methyl-PGF2alpha	ChEBI
15(S)-15-Methylprostaglandin F2alpha	ChEBI
Carboprostum	ChEBI
(15S)-15-Methyl-PGF2a	Generator
(15S)-15-Methyl-PGF2α	Generator
(15S)-15-Methylprostaglandin F2a	Generator
(15S)-15-Methylprostaglandin F2α	Generator
15(S)-15-Methyl-PGF2a	Generator
15(S)-15-Methyl-PGF2α	Generator
15(S)-15-Methylprostaglandin F2a	Generator
15(S)-15-Methylprostaglandin F2α	Generator
(15S)-15-Methyl-PGF2alpha tromethamine salt	HMDB
(15S)-15-Methylprostaglandin F2alpha tromethamine	HMDB
1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-Oate	HMDB
15(S)-15-Methyl-PGF2alpha tromethamine salt	HMDB
15(S)-15-Methylprostaglandin F2alpha tromethamine	HMDB
Carboprost trometamol	HMDB
(15S)-15-Methyl-PGF2a tromethamine salt	HMDB
(15S)-15-Methyl-PGF2α tromethamine salt	HMDB
(15S)-15-Methylprostaglandin F2a tromethamine	HMDB
(15S)-15-Methylprostaglandin F2α tromethamine	HMDB
1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9a,11b,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-Oate	HMDB
1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9a,11b,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-Oic acid	HMDB
1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9alpha,11beta,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-Oic acid	HMDB
1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9α,11β,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-Oate	HMDB
1,3-Dihydroxy-2-(hydroxymethyl)propan-2-aminium (5Z,9α,11β,13E,15S)-9,11,15-trihydroxy-15-methylprosta-5,13-dien-1-Oic acid	HMDB
15(S)-15-Methyl-PGF2a tromethamine salt	HMDB
15(S)-15-Methyl-PGF2α tromethamine salt	HMDB
15(S)-15-Methylprostaglandin F2a tromethamine	HMDB
15(S)-15-Methylprostaglandin F2α tromethamine	HMDB
15-Methylprostaglandin F2alpha-tromethamine	HMDB
Prostin m-15	HMDB

Chemical Formula

C₂₅H₄₇NO₈

Average Molecular Mass

489.643 g/mol

Monoisotopic Mass

489.330 g/mol

CAS Registry Number

58551-69-2

IUPAC Name

(5Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-3-methyloct-1-en-1-yl]cyclopentyl]hept-5-enoic acid

Traditional Name

15(S)-15-methyl-PGF2α

SMILES

OCC([NH3+])(CO)CO.CCCCC[C@@](O)(C)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)[O-]

InChI Identifier

InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19+,21+;/m1./s1

InChI Key

UMMADZJLZAPZAW-OVXHCKHTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Long-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Cyclopentanol
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

hydroxy monocarboxylic acid (CHEBI:3403 )

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	0.071 g/L	ALOGPS
logP	4.29	ALOGPS
logP	2.89	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	105.11 m³·mol⁻¹	ChemAxon
Polarizability	43.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0019000000-469c4f055dd8640d0656	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pir-3479000000-a2bf44c4779ddafa22e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9431000000-4cd08b28f65942f82a8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014j-0009000000-0751716629d46123df5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1009000000-9b8fd264ed555f063c55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9832000000-e358a421e5147fd23f36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-d7fcbcd2c6a4296d7563	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0039000000-3af47f29f3af094136d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-8493000000-451afab9ad9860c63a6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0029000000-75709a7ac64508bf58a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0839-8694000000-adcb2e24cc481753347a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9610000000-d11b176c30fc2456a6fc	Spectrum