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Heme A

PropertiesImage
MNX_IDMNXM1583479 Image of MNXM1583479
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/c3c(C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)c4n3[Fe]n3/c(c(C)c(CCC(=O)O)/c3=C/C3=N/C(=C\4)C(C=O)=C3CCC(=O)O)=C\C1=N2
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;/h9,13,15,17,23-27,46,51-52,55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,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 MNXM1583479
SMILES (mnx)[CH2:1]=[CH:9][C:34]1=[C:31]([CH3:6])[c:39]2[cH:25][c:45]3[c:49]([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])[c:33]([CH3:8])[c:40]([cH:24][c:44]4[n:53][c:43]([cH:26][c:42]5[c:35]([CH2:19][CH2:21][C:47](=[O:56])[OH:57])[c:32]([CH3:7])[c:38]([cH:23][c:41]1[n:50]2)[nH:51]5)[C:36]([CH2:20][CH2:22][C:48]([OH:58])=[O:59])=[C:37]4[CH:27]=[O:54])[nH:52]3.[Fe+2:60]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

kegg.compound:C15670
keggC:C15670
ZGGYGTCPXNDTRV-ONCSLILDSA-L 		Heme A
hmdb:HMDB0006901
RRJCKGQQRUXGQR-VDUFBSHKSA-L 		Heme A
(SP-4-2)[7-Ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrienyl]-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-kappan21,kappan22,kappan23,kappan24]-ferrate(2-)
4,20-bis(2-carboxyethyl)-15-ethenyl-5-formyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-9,14,19-trimethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
[SP-4-2-(e,e)]-[7-Ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyl-4,8,12-tetradecatrienyl)-3,8,13-trimethyl-21H,23H-porphine-2,18-dipropanoato(4-)-N21,N22,N23,N24]-ferrate(2-)

seed.compound:cpd11312
seedM:cpd11312
ZGGYGTCPXNDTRV-ONCSLILDSA-J 		hemeA
Heme A

hmdb:HMDB0006967
hmdb:HMDB06901
hmdb:HMDB06967
keggC:M_C15670
seedM:M_cpd11312 		secondary/obsolete/fantasy identifier