CHLOROPHYLLS

Relevant Data

Food Additives Approved by European Union:

Chlorophylls and Chlorophyllins [show]

General Information

Synonyms:	MAGNESIUM CHLOROPHYLL, MAGNESIUM PHAEOPHYTIN
Chemical Names:	PHAEOPHYTIN A MAGNESIUM COMPLEX (CHLOROPHYLL A); PHAEOPHYTIN B MAGNESIUM COMPLEX (CHLOROPHYLL B)
CAS number:	479-61-8 (CHLOROPHYLL A); 519-62-0 (B)
INS:	140
Functional Class:	Food Additives COLOUR

From apps.who.int

Evaluations

Evaluation year:	1969
ADI:	NOT LIMITED
Meeting:	13
Specs Code:	R (1987)
Report:	NMRS 46/TRS 445-JECFA 13/10
Tox Monograph:	FAS 70.36/NMRS 46A-JECFA 13/14
Specification:	COMPENDIUM ADDENDUM 10/FNP 52 Add.10/34 (METALS LIMITS) (2002); FAO JECFA Monographs 1 vol.1/381

From apps.who.int

Computed Descriptors

2D Structure
CID	12085802
IUPAC Name
InChI	InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
InChI Key	ATNHDLDRLWWWCB-AENOIHSZSA-M
Canonical SMILES	CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5C(C(C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(C4=O)C(=O)OC)C)C.[Mg+2]
Molecular Formula	C55H72MgN4O5
Wikipedia	Chlorophyll a

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	893.509
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	22
Complexity	2130.0
CACTVS Substructure Key Fingerprint	A A A D c f B / u A A A A C A A A A A A A A A A A A A A A e I E C B A A A A A A A A A W A A C B g A A A H g A A A A A A D Q y h n g I C i J I I F A C o A 6 T y T A C C g C A l A i A I m C E w R N g I J H 7 I t Z G G E Y h k 4 A D I 6 U e 8 2 f O e g A A A A A A A A A A A A A A A A A A A A S A A A Q A A A A = =
Topological Polar Surface Area	96.4
Monoisotopic Mass	892.535
Exact Mass	892.535
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	65
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Tetrapyrroles and derivatives
Subclass	Chlorins
Intermediate Tree Nodes	Not available
Direct Parent	Chlorins
Alternative Parents	Substituted pyrroles Diterpenoids Metallotetrapyrroles Organic oxides 1,3-dicarbonyl compounds Aryl alkyl ketones Phorbines Hydrocarbon derivatives Organic salts Organonitrogen compounds Fatty acid esters Organic zwitterions Heteroaromatic compounds Dicarboxylic acids and derivatives Methyl esters Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Chlorin - Metallotetrapyrrole skeleton - Phorbine skeleton - Diterpenoid - Aryl ketone - Aryl alkyl ketone - Fatty acid ester - Dicarboxylic acid or derivatives - Substituted pyrrole - 1,3-dicarbonyl compound - Fatty acyl - Heteroaromatic compound - Methyl ester - Pyrrole - Carboxylic acid ester - Ketone - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic salt - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic zwitterion - Carbonyl group - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.

From ClassyFire