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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(S)-scoulerine

	Properties	Image
MNX_ID	MNXM1302
reference	chebi:17129
formula	C₁₉H₂₁NO₄
global charge	0
mol weight	327.38
InChIKey	KNWVMRVOBAFFMH-HNNXBMFYSA-N
InChI	InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
SMILES	COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2

MNX internals

InChI (mnx)	InChI=1/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
SMILES (mnx)	[CH:1]12[CH2:4][CH2:5][c:3]3[c:2]([cH:6][c:9]([CH3:18])[c:8]([NH:20][OH:21])[cH:7]3)[O:24]1[CH2:13][c:11]1[c:10]([c:14]([CH3:19])[c:17]([O:22][OH:23])[cH:16][cH:15]1)[CH2:12]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	17
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:17129 chebi:17129 KNWVMRVOBAFFMH-HNNXBMFYSA-N	(S)-scoulerine (-)-scoulerine (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol (13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol (S)-Scoulerine
seed.compound:cpd01427 seedM:cpd01427 KNWVMRVOBAFFMH-HNNXBMFYSA-N	(S)-Scoulerine (-)-scoulerine (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol (13aS)-5,8,13,13a-Tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol (13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H- dibenzo[a,g]quinolizine-2,9-diol (13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol (13as)-5, 8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol (S)-scoulerine S-scoulerine
kegg.compound:C02106 keggC:C02106 KNWVMRVOBAFFMH-HNNXBMFYSA-N	(S)-Scoulerine (13aS)-5,8,13,13a-Tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol
sabiork.compound:6004 sabiorkM:6004 KNWVMRVOBAFFMH-HNNXBMFYSA-N	(S)-Scoulerine (13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H- dibenzo[a,g]quinolizine-2,9-diol (13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol
hmdb:HMDB0304001 KNWVMRVOBAFFMH-HNNXBMFYSA-N	(S)-scoulerine (-)-Scoulerine (12bS)-3,10-dimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-4,11-diol (13AS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol Aequaline Aequaline, (S)-isomer Discretamine Discretamine, (+-)-isomer Discretamine, (R)-isomer Discretamine, (S)-isomer Discretamine, hydrochloride, (S)-isomer Scoulerine Scoulerine, (S)-isomer scoulerine
metacyc.compound:S-SCOULERINE metacycM:S-SCOULERINE KNWVMRVOBAFFMH-HNNXBMFYSA-N	(S)-scoulerine (-)-scoulerine (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol (13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol
chebi:11071 chebi:12413 chebi:18801 chebi:442 keggC:M_C02106 seedM:M_cpd01427	secondary/obsolete/fantasy identifier