ISDA: 1AI2

ICA
NAP

Structural Complex

Chemical ID: ICA

IUPAC Name: ISOCITRATE CALCIUM COMPLEX

Formal Charge: -2

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C6 H7 Ca O7

Molecular weight: 231.194

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	[(2~{R},3~{S})-3-carboxy-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]oxycalcium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H7O7.Ca.H/c7-3(8)1-2(5(10)11)4(9)6(12)13;;/h2,4H,1H2,(H,7,8)(H,10,11)(H,12,13);;/q-1;+1;/t2-,4+;;/m0../s1
InChIKey	InChI	1.06	AHEGTOWQUJMCIO-YCWPWOODSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O
SMILES	CACTVS	3.385	OC(=O)C[CH]([CH](O[Ca])C(O)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C([C@@H]([C@H](C(=O)O)O[Ca])C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	C(C(C(C(=O)O)O[Ca])C(=O)O)C(=O)O