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

Default Structure
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:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
prosthetic group  A tightly bound, specific nonpolypeptide unit in a protein determining and involved in its biological activity.
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