CALCIUM 5'-GUANYLATE

Relevant Data

Food Additives Approved by European Union:

Calcium guanylate [show]

General Information

Chemical Names:	CALCIUM GUANOSINE-5'-MONOPHOSPHATE
CAS number:	38966-30-2
INS:	629
Functional Class:	Food Additives FLAVOUR_ENHANCER

From apps.who.int

Evaluations

Evaluation year:	1985
ADI:	NOT SPECIFIED
Meeting:	29
Specs Code:	S
Comments:	Group ADI for guanylic acid and its calcium, dipotassium and disodium salts
Report:	TRS 733-JECFA 29/25
Tox Monograph:	FAS 6/NMRS 54A-JECFA 18/27 (1974)
Specification:	COMPENDIUM ADDENDUM 9/FNP 52 Add.9/192 (METALS LIMITS) (2001). R; FAO JECFA Monographs 1 vol.1/233

From apps.who.int

Computed Descriptors

2D Structure
CID	12856107
IUPAC Name	calcium;[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
InChI	InChI=1S/C10H14N5O8P.Ca/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);/q;+2/p-2/t3-,5-,6-,9-;/m1./s1
InChI Key	KAFMRSAFJZENBN-GWTDSMLYSA-L
Canonical SMILES	C1=NC2=C(N1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)NC(=NC2=O)N.[Ca+2]
Molecular Formula	C10H12CaN5O8P · nH2O
Wikipedia	Calcium guanylate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	401.285
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Complexity	586.0
CACTVS Substructure Key Fingerprint	A A A D c c B z v A I A A A g A A A A A A A A A A A A A A W J A A A A g A A A A A A A A A E A B g A A A H g A Q C C A A C B z h l g Y F s B f M F x C o Q Q d x d I C A g C 0 X E K A B U A G o V E C D W A p A y C A e Q I A P A A L T A G D w M A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	207.0
Monoisotopic Mass	401.005
Exact Mass	401.005
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Nucleosides, nucleotides, and analogues
Class	Purine nucleotides
Subclass	Purine ribonucleotides
Intermediate Tree Nodes	Not available
Direct Parent	Purine ribonucleoside monophosphates
Alternative Parents	Organopnictogen compounds 6-oxopurines Monosaccharide phosphates Aminopyrimidines and derivatives Glycosylamines Heteroaromatic compounds Pyrimidones N-substituted imidazoles Organic calcium salts Pentose phosphates Azacyclic compounds Organic zwitterions Alkyl phosphates Vinylogous amides Primary aromatic amines Oxolanes Oxacyclic compounds Secondary alcohols 1,2-diols Hypoxanthines Hydrocarbon derivatives Organic oxides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-oxopurine - Hypoxanthine - Monosaccharide phosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Aminopyrimidine - Pyrimidone - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Phosphoric acid ester - Primary aromatic amine - Pyrimidine - Alkyl phosphate - Azole - Vinylogous amide - Imidazole - Heteroaromatic compound - Oxolane - Secondary alcohol - 1,2-diol - Organoheterocyclic compound - Azacycle - Oxacycle - Organic calcium salt - Hydrocarbon derivative - Organic zwitterion - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Organic salt - Primary amine - Organooxygen compound - Organic nitrogen compound - Alcohol - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.

From ClassyFire