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

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8,12-diethyl-3-vinylbacteriochlorophyllide d

	Properties	Image
MNX_ID	MNXM162403
reference	chebi:90964
formula	C₃₄H₃₃MgN₄O₃
global charge	-1
mol weight	569.968
InChIKey	MTAJKCVEQFETKU-COBSGTNCSA-K
InChI	InChI=1S/C34H36N4O3.Mg/c1-7-19-16(4)24-13-26-18(6)22(10-11-31(40)41)33(37-26)23-12-30(39)32-21(9-3)29(38-34(23)32)15-28-20(8-2)17(5)25(36-28)14-27(19)35-24;/h7,13-15,18,22H,1,8-12H2,2-6H3,(H3,35,36,37,38,39,40,41);/q;+2/p-3/t18-,22-;/m0./s1
SMILES	C=CC1=C(C)C2=CC3=[N+]4C(=C5CC(=O)C6=C5N5C(=C6CC)C=C6C(CC)=C(C)C7=[N+]6[Mg-2]54N2C1=C7)[C@@H](CCC(=O)[O-])[C@@H]3C

MNX internals

InChI (mnx)	InChI=1/C34H36N4O3.Mg/c1-7-19-16(4)24-13-26-18(6)22(10-11-31(40)41)33(37-26)23-12-30(39)32-21(9-3)29(38-34(23)32)15-28-20(8-2)17(5)25(36-28)14-27(19)35-24;/h7,13-15,18,22H,1,8-12H2,2-6H3,(H3,35,36,37,38,39,40,41);/q;+2/t18-,22-;/m0./s1
SMILES (mnx)	[CH2:1]=[CH:7][C:19]1=[C:16]([CH3:4])[C:24]2=[CH:13][C:26]3=[N:37][C:33](=[C:23]4[CH2:12][C:30]([OH:39])=[C:32]5[C:21]([CH2:9][CH3:3])=[C:29]([CH:15]=[C:28]6[C:20]([CH2:8][CH3:2])=[C:17]([CH3:5])[C:25](=[CH:14][C:27]1=[NH+:35]2)[N-:36]6)[N:38]=[C:34]45)[C@@H:22]([CH2:10][CH2:11][C:31](=[O:40])[OH:41])[C@@H:18]3[CH3:6].[Mg+2:42]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
CHEBI:90964 chebi:90964 MTAJKCVEQFETKU-COBSGTNCSA-K	8,12-diethyl-3-vinylbacteriochlorophyllide d 8,12-diethyl-3-vinylbacteriochlorophyllide d(1-) {3-[(3S,4S)-9-ethenyl-14,18-diethyl-4,8,13-trimethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(3-)}magnesate(1-)
kegg.compound:C21427 keggC:C21427 MTAJKCVEQFETKU-COBSGTNCSA-L	8,12-Diethyl-3-vinylbacteriochlorophyllide d
metacyc.compound:CPD-18842 metacycM:CPD-18842	8,12-diethyl-3-vinylbacteriochlorophyllide d 3V[E,E]-bacteriochlorophyllide d
CHEBI:131582 chebi:131582 MTAJKCVEQFETKU-COBSGTNCSA-L	8,12-diethyl-3-vinylbacteriochlorophyllide d {3-[(3S,4S)-9-ethenyl-14,18-diethyl-4,8,13-trimethyl-20-oxophorbin-3-yl-kappa(4)N(23),N(24),N(25),N(26)]propanoato(2-)}magnesium
keggC:M_C21427	secondary/obsolete/fantasy identifier