ICA

ISOCITRATE CALCIUM COMPLEX

Created:	1999-07-08
Last modified:	2023-09-23

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2 entries where ICA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	2
Bond Count	20
Aromatic Bond Count	0

2D diagram of ICA

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Chemical Component Summary
Name	ISOCITRATE CALCIUM COMPLEX
Systematic Name (OpenEye OEToolkits)	[(2~{R},3~{S})-3-carboxy-1,5-bis(oxidanyl)-1,5-bis(oxidanylidene)pentan-2-yl]oxycalcium
Formula	C₆ H₇ Ca O₇
Molecular Weight	231.194
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)C[CH]([CH](O[Ca])C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	C(C(C(C(=O)O)O[Ca])C(=O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)C[C@@H]([C@@H](O[Ca])C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C([C@@H]([C@H](C(=O)O)O[Ca])C(=O)O)C(=O)O
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

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