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siroheme(8-)

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(=Cc5c(CCC(=O)[O-])c(CC(=O)[O-])c6n5[Fe-2]45N2C(=CC2=[N+]5C(=C6)[C@@H](CCC(=O)[O-])[C@]2(C)CC(=O)[O-])[C@H]1CCC(=O)[O-])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;/h13-16,23-24,43,46H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/b26-13-,29-14-,30-16-,31-15-;/t23-,24-,41+,42+;/m1./s1 Image of MNXM1104857
SMILES (mnx)[CH3:1][C@:41]1([CH2:17][C:39]([OH:59])=[O:60])[C@H:23]([CH2:5][CH2:9][C:35]([OH:51])=[O: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]([OH:47])=[O:48])[c:25]([cH:13][c:26]4[n:44][c:28]([cH:15][c:31]5[nH:46][c:30]([cH:16][c:32]1[n:45]2)[C@@H:24]([CH2:6][CH2:10][C:36]([OH:53])=[O:54])[C@:42]5([CH3:2])[CH2:18][C:40]([OH:61])=[O:62])[C:22]([CH2:12][C:38]([OH:57])=[O:58])=[C:20]4[CH2:4][CH2:8][C:34](=[O:49])[OH:50])[nH:43]3.[Fe+2:63]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)540
in models (compartimentalized) 41
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:60052
chebi:60052
DLKSSIHHLYNIKN-QIISWYHFSA-D 		siroheme(8-)
[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
siroheme hexaanion

bigg.metabolite:sheme
biggM:sheme
kegg.compound:C00748
keggC:C00748
vmhM:sheme
vmhM:sheme
vmhmetabolite:sheme
vmhmetabolite:sheme
DLKSSIHHLYNIKN-QIISWYHFSA-D 		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
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

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