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CHEBI:62808 - trans-heme d hydroxychlorin γ-spirolactone

ChEBI IDCHEBI:62808
ChEBI Nametrans-heme d hydroxychlorin γ-spirolactone
Stars
ASCII Nametrans-heme d hydroxychlorin gamma-spirolactone
DefinitionA metallochlorin that is ferroheme b which is hydroxylated at positions 5 and 6, and in which the resulting 6-hydroxy group undergoes formal condensation with the carboxy group of the 6-carboxyethyl group to afford the corresponding spirolactone in which the oxygen atoms at positions 5 and 6 are trans to each other.
Last Modified25 August 2011
SubmitterGareth Owen
DownloadsMolfile
FormulaC34H32FeN4O5
Net Charge0
Average Mass632.498
Monoisotopic Mass632.17221
SMILESC=CC1=C(C)C2=[N+]3C1=Cc1c(C)c(C=C)c4[n]1[Fe-2]31[n]3c(c(C)c(CCC(=O)O)c3=CC3=[N+]1C(=C4)[C@](C)(O)[C@]31CCC(=O)O1)=C2
InChIInChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+2/p-1/t33-,34-;/m0./s1
InChIKeyHMYRFFHHXXPRDI-GFLYYBHISA-M
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
prosthetic group  A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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).
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).
ChEBI Ontology
Outgoing Relation(s)
trans-heme d hydroxychlorin γ-spirolactone (CHEBI:62808) is a azaspiro compound (CHEBI:35624)
trans-heme d hydroxychlorin γ-spirolactone (CHEBI:62808) is a ferroheme (CHEBI:38573)
trans-heme d hydroxychlorin γ-spirolactone (CHEBI:62808) is a metallochlorin (CHEBI:62804)
trans-heme d hydroxychlorin γ-spirolactone (CHEBI:62808) is a monocarboxylic acid (CHEBI:25384)
trans-heme d hydroxychlorin γ-spirolactone (CHEBI:62808) is a oxaspiro compound (CHEBI:37948)
trans-heme d hydroxychlorin γ-spirolactone (CHEBI:62808) is a tertiary alcohol (CHEBI:26878)
trans-heme d hydroxychlorin γ-spirolactone (CHEBI:62808) is a γ-lactone (CHEBI:37581)
trans-heme d hydroxychlorin γ-spirolactone (CHEBI:62808) is conjugate acid of trans-heme d hydroxychlorin γ-spirolactone(1−) (CHEBI:62809)
Incoming Relation(s)
trans-heme d hydroxychlorin γ-spirolactone(1−) (CHEBI:62809) is conjugate base of trans-heme d hydroxychlorin γ-spirolactone (CHEBI:62808)
IUPAC Name 
{3-[(2SR,5'SR)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-κ4N21',N22',N23',N24']propanoato(2−)}iron
Synonym  Source
trans-haem d hydroxychlorin γ-spirolactoneChEBI
Citations