CALCIUM PANTETHEINE SULFONATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C11H21N2O7S2.Ca
Molecular Weight	754.925
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of CALCIUM PANTETHEINE SULFONATE

Structure Search

SMILES

[Ca++].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSS([O-])(=O)=O.CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSS([O-])(=O)=O

InChI

InChIKey=CILGDYPFLJJNKT-NAWJVIAPSA-L

InChI=1S/2C11H22N2O7S2.Ca/c2*1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21-22(18,19)20;/h2*9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20);/q;;+2/p-2/t2*9-;/m00./s1

HIDE SMILES / InChI

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	C11H21N2O7S2
Molecular Weight	357.424
Charge	-1
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:39:14 GMT 2025` Edited by `admin` on `Mon Mar 31 23:39:14 GMT 2025`
Record UNII	9TK73A4X7E
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CALCIUM PANTETHEINE SULFONATE

Official Name

English

CALCIUM D-PANTETHEINE-S-SULFONATE

Preferred Name

English

CALCIUM PANTETHEINE-S-SULFONATE

Common Name

English

PANTETHEINE-S-SULFONIC ACID CALCIUM SALT

Common Name

English

THIOSULFURIC ACID (H2S2O3), S-(2-((3-(((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)AMINO)-1-OXOPROPYL)AMINO)ETHYL) ESTER, CALCIUM SALT (2:1)

Systematic Name

English

PANTETHEINE S-SULFATE CALCIUM SALT

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID70956141

Created by admin on Mon Mar 31 23:39:14 GMT 2025 , Edited by admin on Mon Mar 31 23:39:14 GMT 2025

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CAS

34644-00-3

Created by admin on Mon Mar 31 23:39:14 GMT 2025 , Edited by admin on Mon Mar 31 23:39:14 GMT 2025

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PUBCHEM

182206

Created by admin on Mon Mar 31 23:39:14 GMT 2025 , Edited by admin on Mon Mar 31 23:39:14 GMT 2025

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FDA UNII

9TK73A4X7E

Created by admin on Mon Mar 31 23:39:14 GMT 2025 , Edited by admin on Mon Mar 31 23:39:14 GMT 2025

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