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

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cis heme d

	Properties	Image
MNX_ID	MNXM738218
reference	metacycM:CPD-23429
formula	C₃₄H₃₂FeN₄O₆
global charge	0
mol weight	648.497
InChIKey	RPJMZJBGAPHZQR-XCVPDAMTSA-J
InChI	InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-4/t33-,34+;/m0./s1
SMILES	C=CC1=C(C)C2=CC3=[N+]4C(=CC5=C(CCC(=O)[O-])C(C)=C6C=C7C(C=C)=C(C)C8=[N+]7[Fe]4(N2C1=C8)N65)[C@](O)(CCC(=O)[O-])[C@@]3(C)O

MNX internals

InChI (mnx)	InChI=1/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,43-44H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/t33-,34+;/m0./s1
SMILES (mnx)	[CH2:1]=[CH:7][C:20]1=[C:17]([CH3:3])[C:23]2=[CH:13][C:27]3=[N:37][C:25](=[CH:15][C:29]4=[N:38][C:30](=[CH:16][C:28]5=[C:22]([CH2:9][CH2:10][C:31](=[O:39])[OH:40])[C:19]([CH3:5])=[C:24]([CH:14]=[C:26]1[N-:35]2)[NH2+:36]5)[C@@:34]([CH2:12][CH2:11][C:32](=[O:41])[OH:42])([OH:44])[C@@:33]4([CH3:6])[OH:43])[C:18]([CH3:4])=[C:21]3[CH:8]=[CH2:2].[Fe+4:45]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
metacyc.compound:CPD-23429 metacycM:CPD-23429 RPJMZJBGAPHZQR-XCVPDAMTSA-J	cis heme d
seed.compound:cpd15607 seedM:cpd15607 MQITXILYUMHLQH-TYIKOJBLSA-L	Heme D HEME_D heme d hemeD
metacyc.compound:HEME_D metacycM:HEME_D RPJMZJBGAPHZQR-XCVPDAMTSA-J	heme d
seedM:M_cpd15607	secondary/obsolete/fantasy identifier