CALCIUM BINDING DDEF-TYPE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C9H11NO2.C5H8NO4.2C4H6NO4.Ca.H
Molecular Weight	616.586
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H+].[Ca++].N[C@@H](CC([O-])=O)C(O)=O.N[C@@H](CC([O-])=O)C(O)=O.N[C@@H](CCC([O-])=O)C(O)=O.N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI

InChIKey=KZBCNKZZQWRVBM-QCTCBCJNSA-L

InChI=1S/C9H11NO2.C5H9NO4.2C4H7NO4.Ca/c10-8(9(11)12)6-7-4-2-1-3-5-7;6-3(5(9)10)1-2-4(7)8;2*5-2(4(8)9)1-3(6)7;/h1-5,8H,6,10H2,(H,11,12);3H,1-2,6H2,(H,7,8)(H,9,10);2*2H,1,5H2,(H,6,7)(H,8,9);/q;;;;+2/p-2/t8-;3-;2*2-;/m0000./s1

HIDE SMILES / InChI

Molecular Formula	C9H11NO2
Molecular Weight	165.1891
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C4H6NO4
Molecular Weight	132.0947
Charge	-1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C5H9NO4
Molecular Weight	147.1293
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry
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
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 05:12:09 GMT 2025` Edited by `admin` on `Wed Apr 02 05:12:09 GMT 2025`
Record UNII	1A70JYF32J
Record Status	`Validated (UNII)`
Record Version

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CALCIUM BINDING DDEF-TYPE

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Code System Code Type Description

PUBCHEM

139593400

Created by admin on Wed Apr 02 05:12:09 GMT 2025 , Edited by admin on Wed Apr 02 05:12:09 GMT 2025

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FDA UNII

1A70JYF32J

Created by admin on Wed Apr 02 05:12:09 GMT 2025 , Edited by admin on Wed Apr 02 05:12:09 GMT 2025

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