MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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Fe(II)-heme o

MNXM1278 is deprecated and here replaced by MNXM1107744
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1107744
reference	chebi:60530
formula	C₄₉H₅₆FeN₄O₅
global charge	-2
mol weight	836.855
InChIKey	FISPASSVCDRERW-ARQJTVBPSA-J
InChI	InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1
SMILES	C=CC1=C(C)C2=[N+]3C1=CC1=C(C)C(CCC(=O)[O-])=C4C=C5C(CCC(=O)[O-])=C(C)C6=[N+]5[Fe-2]3(N3C(=C6)C(C)=C([C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C3=C2)N14

MNX internals

InChI (mnx)	InChI=1/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1
SMILES (mnx)	[CH2:1]=[CH:10][C:35]1=[C:31]([CH3:6])[C:40]2=[CH:26]/[C:45]3=[C:49]([C@H:46]([CH2:19][CH2:13]/[CH:18]=[C:30](\[CH3:5])[CH2:17][CH2:12]/[CH:16]=[C:29](\[CH3:4])[CH2:15][CH2:11][CH:14]=[C:28]([CH3:2])[CH3:3])[OH:54])[C:34]([CH3:9])=[C:41](/[CH:24]=[C:38]4/[C:32]([CH3:7])=[C:36]([CH2:20][CH2:22][C:47](=[O:55])[OH:56])/[C:43](=[CH:27]/[C:44]5=[N:52]/[C:39](=[CH:25]\[C:42]1=[NH+:50]/2)[C:33]([CH3:8])=[C:37]5[CH2:21][CH2:23][C:48](=[O:57])[OH:58])[N-:51]4)[NH:53]3.[Fe+2:59]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	30
in models (compartimentalized)	22

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-9865393 reactomeM:R-ALL-9865393 CHEBI:60530 chebi:60530 FISPASSVCDRERW-ARQJTVBPSA-J	Fe(II)-heme o [3,3'-{7-ethenyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa(4)N(21),N(22),N(23),N(24)}dipropanoato(4-)]iron ferroheme o(2-)
bigg.metabolite:hemeO biggM:hemeO kegg.compound:C15672 keggC:C15672 FISPASSVCDRERW-KVGORYHISA-L	Heme O
hmdb:HMDB0001162 FISPASSVCDRERW-KVGORYHISA-L	Heme O 3-[(11Z,16Z)-20-(2-carboxyethyl)-15-ethenyl-10-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl]-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoic acid
metacyc.compound:CPD-17063 metacycM:CPD-17063 FISPASSVCDRERW-BZYVDPKQSA-J	ferroheme o
hmdb:HMDB01162 chebi:61719 biggM:M_hemeO keggC:M_C15672	secondary/obsolete/fantasy identifier