CALCIUM GLYCEROPHOSPHATE

General Information

Mainterm	CALCIUM GLYCEROPHOSPHATE
Doc Type	ASP
CAS Reg.No.(or other ID)	27214-00-2
Regnum	175.300 181.29 184.1201

From www.fda.gov

Computed Descriptors

2D Structure
CID	120096
IUPAC Name	calcium;2,3-dihydroxypropyl phosphate
InChI	InChI=1S/C3H9O6P.Ca/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2
InChI Key	IWIRHXNCFWGFJE-UHFFFAOYSA-L
Canonical SMILES	C(C(COP(=O)([O-])[O-])O)O.[Ca+2]
Molecular Formula	C3H7CaO6P
Wikipedia	calcium 1-glycerophosphate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	210.135
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Complexity	117.0
CACTVS Substructure Key Fingerprint	A A A D c Y B A O A I A A A g 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 A A A A A A G g A A C C A A C B S g g A I A A A A A A x A A Q A A A A I A A A A A A A A A A A A A A A A A B E A A A A A A A Q A A B A A A B 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 A A A A A A A = =
Topological Polar Surface Area	113.0
Monoisotopic Mass	209.961
Exact Mass	209.961
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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	Lipids and lipid-like molecules
Class	Glycerophospholipids
Subclass	Glycerophosphates
Intermediate Tree Nodes	Not available
Direct Parent	Glycerophosphates
Alternative Parents	Organic calcium salts Primary alcohols Hydrocarbon derivatives Organic oxides Alkyl phosphates Secondary alcohols 1,2-diols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Sn-glycerol-3-phosphate - Alkyl phosphate - Phosphoric acid ester - Organic phosphoric acid derivative - Secondary alcohol - 1,2-diol - Organic calcium salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as glycerophosphates. These are compounds containing a glycerol linked to a phosphate group.

From ClassyFire