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

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serpentine

	Properties	Image
MNX_ID	MNXM12934
reference	chebi:142531
formula	C₂₁H₂₁N₂O₃
global charge	1
mol weight	349.41
InChIKey	WYTGDNHDOZPMIW-VBNZEHGJSA-O
InChI	InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1
SMILES	COC(=O)C1=CO[C@@H](C)[C@H]2C[N+]3=CC=C4C5=CC=CC=C5NC4=C3C[C@H]12

MNX internals

InChI (mnx)	InChI=1/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1
SMILES (mnx)	[CH3:1][C@H:12]1[C@H:16]2[CH2:10][N:23]3[CH:8]=[CH:7][C:14]4=[C:13]5[CH:5]=[CH:3][CH:4]=[CH:6][C:18]5=[N:22][C:20]4=[C:19]3[CH2:9][C@@H:15]2[C:17]([C:21](=[O:24])[O:25][CH3:2])=[CH:11][O:26]1

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
CHEBI:142531 chebi:142531 WYTGDNHDOZPMIW-VBNZEHGJSA-O	serpentine serpentine(1+)
kegg.compound:C09241 keggC:C09241 WYTGDNHDOZPMIW-VBNZEHGJSA-N	Serpentine
seed.compound:cpd06136 seedM:cpd06136 WYTGDNHDOZPMIW-VBNZEHGJSA-O	Serpentine Serpentine (alkaloid) methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide-16-carboxylate serpentine
CHEBI:9119 chebi:9119 WYTGDNHDOZPMIW-VBNZEHGJSA-N	serpentine (19alpha)-3,4,5,6,16,17-hexadehydro-16-(methoxycarbonyl)-19-methyloxayohimbanium (4S,4aR,14aS)-4-methyl-1-[(methyloxy)carbonyl]-4a,5,14,14a-tetrahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizin-6-ium-13-ide Serpentine Serpentine (alkaloid) methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide-16-carboxylate methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydrooxayohimban-4-ium-1-ide-16-carboxylate
metacyc.compound:CPD-19532 metacycM:CPD-19532 WYTGDNHDOZPMIW-VBNZEHGJSA-N	serpentine methyl (19alpha)-19-methyl-3,4,5,6,16,17-hexadehydro-18-oxayohimban-4-ium-1-ide-16-carboxylate
keggC:M_C09241 seedM:M_cpd06136	secondary/obsolete/fantasy identifier