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

**This is a beta version of MetaNetX/MNXref, MNXref identifiers may not be final**

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Heme O

	Properties	Image
MNX_ID	MNXM1583470
reference	keggC:C15672
formula	C₄₉H₅₈FeN₄O₅
global charge	0
mol weight	838.871
InChIKey	FISPASSVCDRERW-KVGORYHISA-L
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-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;
SMILES	C=CC1=C(C)/C2=C/c3c(C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)c4n3[Fe]n3/c(c(C)c(CCC(=O)O)/c3=C/C3=N/C(=C\4)C(C)=C3CCC(=O)O)=C\C1=N2

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;/h10,14,16,18,24-27,46,52-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,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?;
SMILES (mnx)	[CH2:1]=[CH:10][C:35]1=[C:31]([CH3:6])[c:40]2[cH:26][c:45]3[c:49]([CH: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[n:51][c:43]([cH:27][c:44]5[c:37]([CH2:21][CH2:23][C:48](=[O:57])[OH:58])[c:33]([CH3:8])[c:39]([cH:25][c:42]1[n:50]2)[nH:52]5)[C:36]([CH2:20][CH2:22][C:47]([OH:55])=[O:56])=[C:32]4[CH3:7])[nH:53]3.[Fe+2:59]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	32
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
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
seed.compound:cpd11313 seedM:cpd11313 FISPASSVCDRERW-KVGORYHISA-J	hemeO Heme O heme o
hmdb:HMDB01162 biggM:M_hemeO keggC:M_C15672 seedM:M_cpd11313	secondary/obsolete/fantasy identifier