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beta-hematin

MNXM44113 is deprecated and here replaced by MNXM736169
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM736169 Image of MNXM736169
referencechebi:55377
formulaC68H60Fe2N8O8
global charge-2
mol weight1228.966
InChIKeyHXEIDFYYVJVSGW-IVSHPUAOSA-F
InChIInChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;;2*+3/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16+;25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
SMILESC=CC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5C(C)=C(CCC(=O)[O-])C6=[N+]5[Fe-2]57(OC(=O)CCC8=C(C)C9=CC%10=C(C)C(C=C)=C%11C=C%12C(C)=C(C=C)C%13=[N+]%12[Fe-2]%12(OC(=O)CCC%14=C(C)C(=CC1=[N+]25)N7C%14=C6)(N1C(=C%13)C(C)=C(CCC(=O)[O-])C1=CC8=[N+]9%12)N%10%11)N43
MNX internals
InChI (mnx)InChI=1/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;;2*+3/b25-13-,26-13-,27-14-,28-15?,29-14?,30-15-,31-16?,32-16-;25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; Image of MNXM736169
SMILES (mnx)[CH2:1]=[CH:7][C:21]1=[C:17]([CH3:3])/[C:25]2=[CH:13]/[C:26]3=[NH+:37][C:31](=[CH:16][C:32]4=[N:38][C:28](=[CH:15][C:30]5=[C:22]([CH:8]=[CH2:2])[C:18]([CH3:4])=[C:27]([CH:14]=[C:29]1[N-:35]2)[NH2+:36]5)[C:20]([CH3:6])=[C:24]4[CH2:10][CH2:12][C:34](=[O:41])[OH:42])[C:23]([CH2:9][CH2:11][C:33](=[O:39])[OH:40])=[C:19]3[CH3:5].[CH2:43]=[CH:49][C:63]1=[C:59]([CH3:45])/[C:67]2=[CH:55]/[C:68]3=[N:79]/[C:73](=[CH:58]\[C:74]4=[N:80]/[C:70](=[CH:57]\[C:72]5=[C:64]([CH:50]=[CH2:44])[C:60]([CH3:46])=[C:69](/[CH:56]=[C:71]/1[N-:77]2)[NH:78]5)[C:62]([CH3:48])=[C:66]4[CH2:52][CH2:54][C:76](=[O:83])[OH:84])[C:65]([CH2:51][CH2:53][C:75](=[O:81])[OH:82])=[C:61]3[CH3:47].[Fe+3:85].[Fe+3:86]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:55377
chebi:55377
HXEIDFYYVJVSGW-IVSHPUAOSA-F 		beta-hematin
mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-1kappa(4)N(21),N(22),N(23),N(24))dipropanoato(4-)]-mu-[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-2kappa(4)N(21),N(22),N(23),N(24))dipropanoato-1kappaO(4-)]diferrate(2-)

metacyc.compound:CPD-11680
metacycM:CPD-11680
HXEIDFYYVJVSGW-HBWQBXGUSA-F 		beta-hematin