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12,18-didecarboxysiroheme

MNXM147364 is deprecated and replaced by MNXM1100874
PropertiesImage
MNX_IDMNXM1100874 Image of MNXM1100874
referenceseedM:cpd35389
formulaC40H38FeN4O12
global charge-6
mol weight822.605
InChIKeyRXGBCKDRZIYSTP-SUMWFKSSSA-H
InChIInChI=1S/C40H44N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H6-,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/q-2;+2/p-6/b26-15+,28-14-,29-13-;/t23-,24-,39+,40+;/m1./s1
SMILESCC1=C(CCC(=O)[O-])C2=CC3=C(CCC(=O)[O-])C(C)=C4C=C5[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])C6=[N+]5[Fe-2]5(N2C1=C[C+]1N5C(=C6)[C@@H](CCC(=O)[O-])[C@]1(C)CC(=O)[O-])N43
MNX internals
InChI (mnx)InChI=1/C40H45N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H7,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/q-1;+2/b32-16-;/t23-,24-,39+,40+;/m1./s1 Image of MNXM1100874
SMILES (mnx)[CH3:1][C:19]1=[C:21]([CH2:5][CH2:9][C:33](=[O:45])[OH:46])[C:27]2=[CH:14]/[C:28]3=[N:42]/[C:26](=[CH:15]\[C:31]4=[N:44][C-:30](/[CH:16]=[C:32]5/[C@@:39]([CH3:3])([CH2:17][C:37](=[O:53])[OH:54])[C@H:23]([CH2:7][CH2:11][C:35](=[O:49])[OH:50])/[C:29](=[CH:13]\[C:25]1=[NH+:41]/2)[N-:43]5)[C@@H:24]([CH2:8][CH2:12][C:36](=[O:51])[OH:52])[C@:40]4([CH3:4])[CH2:18][C:38](=[O:55])[OH:56])[C:20]([CH3:2])=[C:22]3[CH2:6][CH2:10][C:34](=[O:47])[OH:48].[Fe+2:57]
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

metacyc.compound:CPD-17068
metacycM:CPD-17068
seed.compound:cpd35389
seedM:cpd35389
JJIIPBCQUZPJAW-MQNDWNIASA-F
RXGBCKDRZIYSTP-SUMWFKSSSA-H 		12,18-didecarboxysiroheme
DDSH

kegg.compound:C21835
keggC:C21835
JJIIPBCQUZPJAW-MQNDWNIASA-L 		12,18-Didecarboxysiroheme

CHEBI:132253
chebi:132253
JJIIPBCQUZPJAW-MQNDWNIASA-L 		12,18-didecarboxysirohaem
{3,3',3'',3'''-[(7S,8S,12S,13S)-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetra(propanoato)(2-)}iron

CHEBI:140497
chebi:140497
JJIIPBCQUZPJAW-MQNDWNIASA-F 		12,18-didecarboxysiroheme
12,18-didecarboxysiroheme(6-)

keggC:M_C21835
seedM:M_cpd35389 		secondary/obsolete/fantasy identifier