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Heme A

PropertiesImage
MNX_IDMNXM737850 Image of MNXM737850
referencekeggC:C15670
formulaC49H56FeN4O6
global charge0
mol weight852.854
InChIKeyZGGYGTCPXNDTRV-ONCSLILDSA-L
InChIInChI=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-;
SMILESC=CC1=C(C)/C2=C/C3=C(C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)=C4/C=C5\N=C(/C=C6C(/CCC(=O)O)=C(C)/C(=C/C1=N2)N/6[Fe]N43)C(CCC(=O)O)=C5C=O
MNX internals
InChI (mnx)InChI=1/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/b29-15+,30-17+,38-23-,39-25?,40-24?,41-23-,42-26?,43-26-,44-24-,45-25-;/t46?; Image of MNXM737850
SMILES (mnx)[CH2:1]=[CH:9][C:34]1=[C:31]([CH3:6])[C:39]2=[CH:25][C:45]3=[N:52][C:40](=[CH:24][C:44]4=[N:53][C:43](=[C:36]([CH2:20][CH2:22][C:48](=[O:58])[OH:59])[C:37]4=[CH:27][OH:54])[CH:26]=[C:42]4[C:35]([CH2:19][CH2:21][C:47](=[O:56])[OH:57])=[C:32]([CH3:7])/[C:38](=[CH:23]/[C:41]1=[NH+:50]2)[N-:51]4)[C:33]([CH3:8])=[C:49]3[CH:46]([CH2:18][CH2:12]/[CH:17]=[C:30](\[CH3:5])[CH2:16][CH2:11]/[CH:15]=[C:29](\[CH3:4])[CH2:14][CH2:10][CH:13]=[C:28]([CH3:2])[CH3:3])[OH:55].[Fe+2:60]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)16
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:hemeA
biggM:hemeA
kegg.compound:C15670
keggC:C15670
ZGGYGTCPXNDTRV-ONCSLILDSA-L 		Heme A

reactome:R-ALL-9864492
reactomeM:R-ALL-9864492
CHEBI:61715
chebi:61715 		Fe(II)-heme a
[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-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(4-)]ferrate(2-)
ferroheme a(2-)

CHEBI:36163
chebi:36163 		ferroheme a
(cytoporphyrinato)iron(II)
[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-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(2-)]iron
{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-kappa(4)N(21),N(22),N(23),N(24)]dipropanoato(2-)}iron

biggM:M_hemeA
keggC:M_C15670 		secondary/obsolete/fantasy identifier