ferroheme a (CHEBI:36163)

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CHEBI:36163 - ferroheme a

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ChEBI Name	ferroheme a

ChEBI ID	CHEBI:36163

ChEBI ASCII Name	ferroheme a

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	No supplier information found for this compound.

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Molfile

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M END): 22 ms

reading 116 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

116 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Molfile

Formula

C49H58FeN4O6

Net Charge

Average Mass

854.855

Monoisotopic Mass

852.35492

InChI

InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1

InChIKey

ZGGYGTCPXNDTRV-PRYGPKJJSA-L

SMILES

C1=2N3C(C=C4N5=C(C=C6N7C(=CC8=N(C(=C1)C(=C8CCC(O)=O)C([H])=O)[Fe]735)C(=C6C)CCC(O)=O)C(=C4C)C=C)=C(C2C)[C@H](CC/C=C(\C)/CC/C=C(/CCC=C(C)C)\C)O

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed

Roles Classification
Biological Role(s):	mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). Saccharomyces cerevisiae metabolite Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ). (via heme a ) metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. (via heme ) prosthetic group A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity. (via heme ) cofactor An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group). (via porphyrins )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	ferroheme a (CHEBI:36163) has role mouse metabolite (CHEBI:75771) ferroheme a (CHEBI:36163) is a ferroheme (CHEBI:38573) ferroheme a (CHEBI:36163) is a heme a (CHEBI:24479) ferroheme a (CHEBI:36163) is conjugate acid of ferroheme a(2−) (CHEBI:61715)

Incoming	ferroheme a(2−) (CHEBI:61715) is conjugate base of ferroheme a (CHEBI:36163)

IUPAC Name

[3,3'-{7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13-trimethylporphyrin-2,18-diyl-κ⁴N²¹,N²²,N²³,N²⁴}dipropanoato(2−)]iron

Synonyms	Sources
(cytoporphyrinato)iron(II)	ChEBI
{3,3'-[7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl)-3,8,13-trimethylporphyrin-2,18-diyl-κ⁴N²¹,N²²,N²³,N²⁴]dipropanoato(2−)}iron	IUPAC

Manual Xrefs	Databases
C15670	KEGG COMPOUND
HEA	PDBeChem
View more database links

Registry Number	Type	Source
1206306	Beilstein Registry Number	Beilstein

Last Modified

15 April 2020

General Comment
2020-04-15	The structure was updated due to new evidence found in PMID:16204889 which showed that the stereoconfiguration of the hydroxy group is (S).

CHEBI:36163 - ferroheme a

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