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siroheme

MNXM82173 is deprecated and here replaced by MNXM1104857
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104857 Image of MNXM1104857
referencechebi:60052
formulaC42H36FeN4O16
global charge-8
mol weight908.607
InChIKeyDLKSSIHHLYNIKN-QIISWYHFSA-D
InChIInChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1
SMILESC[C@@]1(CC(=O)[O-])C2=CC3=[N+]4C(=CC5=C(CCC(=O)[O-])C(CC(=O)[O-])=C6C=C7[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])C8=[N+]7[Fe-2]4(N2C(=C8)[C@H]1CCC(=O)[O-])N56)C(CCC(=O)[O-])=C3CC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/t23-,24-,41+,42+;/m1./s1 Image of MNXM1104857
SMILES (mnx)[CH3:1][C@:41]1([CH2:17][C:39](=[O:59])[OH:60])[C@H:23]([CH2:5][CH2:9][C:35](=[O:51])[OH:52])[C:29]2=[CH:14][C:27]3=[C:21]([CH2:11][C:37](=[O:55])[OH:56])[C:19]([CH2:3][CH2:7][C:33](=[O:47])[OH:48])=[C:25]([CH:13]=[C:26]4[C:20]([CH2:4][CH2:8][C:34](=[O:49])[OH:50])=[C:22]([CH2:12][C:38](=[O:57])[OH:58])[C:28](=[CH:15][C:31]5=[N:46][C:30](=[CH:16][C:32]1=[N:45]2)[C@@H:24]([CH2:6][CH2:10][C:36](=[O:53])[OH:54])[C@:42]5([CH3:2])[CH2:18][C:40](=[O:61])[OH:62])[NH2+:44]4)[N-:43]3.[Fe+2:63]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)20
in models (compartimentalized) 40
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:60052
chebi:60052
DLKSSIHHLYNIKN-QIISWYHFSA-D 		siroheme
[3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappaN(21),kappaN(22),kappaN(23),kappaN(24)]tetrapropanoato(10-)]ferrate(6-)
siroheme hexaanion
siroheme(8-)

bigg.metabolite:sheme
biggM:sheme
kegg.compound:C00748
keggC:C00748
DLKSSIHHLYNIKN-QIISWYHFSA-L 		Siroheme

seed.compound:cpd00557
seedM:cpd00557
DLKSSIHHLYNIKN-QIISWYHFSA-D 		Siroheme
sheme
siroheme

metacyc.compound:SIROHEME
metacycM:SIROHEME
DLKSSIHHLYNIKN-QIISWYHFSA-D 		siroheme

reactome:R-ALL-936662
reactomeM:R-ALL-936662
CHEBI:28599
chebi:28599
DLKSSIHHLYNIKN-QIISWYHFSA-L 		siroheme
SIROHEME
Siroheme
[3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappaN(21),kappaN(22),kappaN(23),kappaN(24)]tetrapropanoato(2-)]iron
sirohaem

chebi:26690
chebi:9166
biggM:M_sheme
keggC:M_C00748
seedM:M_cpd00557 		secondary/obsolete/fantasy identifier