CALOXETIC ACID

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H28N3O11.Ca.3H
Molecular Weight	565.584
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H+].[H+].[H+].[Ca++].CCOC1=CC=C(C[C@@H](CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)N(CC([O-])=O)CC([O-])=O)C=C1

InChI

InChIKey=GWFCZKWFPVVILX-LMOVPXPDSA-L

InChI=1S/C23H33N3O11.Ca/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);/q;+2/p-2/t17-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C23H28N3O11
Molecular Weight	522.4819
Charge	-5
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	Ca
Molecular Weight	40.078
Charge	2
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	H
Molecular Weight	1.0079
Charge	1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://worldwide.espacenet.com/publicationDetails/biblio?DB=EPODOC&II=1&ND=3&adjacent=true&locale=en_EP&FT=D&date=19960619&CC=CN&NR=1124731A&KC=A | https://www.ncbi.nlm.nih.gov/pubmed/11670895

Caloxetate Trisodium is triazaundecanedioic acid derivative patented by German pharmaceutical company as liver-specific magnetic resonance imaging contrast agent.

Originator

Approval Year

PubMed

Title	Date	PubMed
Synthesis and Physicochemical Characterization of a New Gadolinium Chelate: The Liver-Specific Magnetic Resonance Imaging Contrast Agent Gd-EOB-DTPA.	1999 Mar 22	11670895

Patents

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:15:17 GMT 2023` Edited by `admin` on `Fri Dec 15 16:15:17 GMT 2023`
Record UNII	PZ0O26OD9U
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CALOXETIC ACID

Official Name

English

TRIHYDROGEN (N-((2S)-2-(BIS(CARBOXYMETHYL)AMINO)-3-(P-ETHOXYPHENYL)PROPYL)-N-(2-(BIS(CARBOXYMETHYL)AMINO)ETHYL)GLYCINATO(5-))CALCIATE(3-)

Common Name

English

caloxetic acid [INN]

Common Name

English

CALCIATE(3-), (N-((2S)-2-(BIS((CARBOXY-.KAPPA.O)METHYL)AMINO-.KAPPA.N)-3-(4-ETHOXYPHENYL)PROPYL)-N-(2-(BIS((CARBOXY-.KAPPA.O)METHYL)AMINO-.KAPPA.N)ETHYL)GLYCINATO(5-)-.KAPPA.N,.KAPPA.O)-, (SA-8-11252634)-

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C1966