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

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strictosidine aglycone

	Properties	Image
MNX_ID	MNXM3362
reference	chebi:58012
formula	C₂₁H₂₅N₂O₄
global charge	1
mol weight	369.441
InChIKey	HXLWDALZXJIPSY-LPIRWUFSSA-O
InChI	InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1
SMILES	C=C[C@H]1[C@H](O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCC2=C1NC1=C2C=CC=C1

MNX internals

InChI (mnx)	InChI=1/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/t12-,15+,18+,21-/m1/s1
SMILES (mnx)	[CH2:1]=[CH:3][C@@H:12]1[C@H:15]([CH2:10][C@H:18]2[C:19]3=[C:14]([CH2:8][CH2:9][NH:22]2)[C:13]2=[CH:6][CH:4]=[CH:5][CH:7]=[C:17]2[NH:23]3)[C:16]([C:20](=[O:24])[O:26][CH3:2])=[CH:11][O:27][C@H:21]1[OH:25]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58012 chebi:58012 HXLWDALZXJIPSY-LPIRWUFSSA-O	strictosidine aglycone (1S)-1-{[(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-ethenyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium strictosidine aglycone cation strictosidine aglycone(1+)
kegg.compound:C03309 keggC:C03309 HXLWDALZXJIPSY-LPIRWUFSSA-N	Strictosidine aglycone
seed.compound:cpd02108 seedM:cpd02108 HXLWDALZXJIPSY-LPIRWUFSSA-O	Strictosidine aglycone (1S)-1-{[(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-ethenyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium strictosidine-aglycone
metacyc.compound:STRICTOSIDINE-AGLYCONE metacycM:STRICTOSIDINE-AGLYCONE HXLWDALZXJIPSY-LPIRWUFSSA-O	strictosidine aglycone (1S)-1-{[(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-ethenyl-3,4-dihydro-2H-pyran-4-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carbolin-2-ium
CHEBI:17096 chebi:17096 HXLWDALZXJIPSY-LPIRWUFSSA-N	strictosidine aglycone Strictosidine aglycone methyl (2R,3R,4S)-3-ethenyl-2-hydroxy-4-{[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl}-3,4-dihydro-2H-pyran-5-carboxylate
chebi:15123 chebi:26793 chebi:9289 keggC:M_C03309 seedM:M_cpd02108	secondary/obsolete/fantasy identifier