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

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picrinine

	Properties	Image
MNX_ID	MNXM107965
reference	chebi:70505
formula	C₂₀H₂₂N₂O₃
global charge	0
mol weight	338.407
InChIKey	BDXYPHKGNUGUFG-VETGLWQVSA-N
InChI	InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3-/t12-,15-,16-,17-,19-,20-/m0/s1
SMILES	C/C=C1/CN2[C@@H]3C[C@@]45C6=C(C=CC=C6)N[C@]4(O3)[C@@H]2C[C@@H]1[C@H]5C(=O)OC

MNX internals

InChI (mnx)	InChI=1/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3/b11-3+/t12-,15-,16-,17-,19-,20-/m0/s1
SMILES (mnx)	[CH3:1]/[CH:3]=[C:11]1\[CH2:10][N:22]2[C@H:15]3[CH2:8][C@@H:12]1[C@@H:17]([C:18](=[O:23])[O:24][CH3:2])[C@@:19]14[CH2:9][C@@H:16]2[O:25][C@@:20]31[NH:21][C:14]1=[CH:7][CH:5]=[CH:4][CH:6]=[C:13]14

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:70505 chebi:70505 BDXYPHKGNUGUFG-VETGLWQVSA-N	picrinine 16-de[(acetyloxy)methyl]picraline 2alpha,5alpha-epoxy-1,2-dihydroakuammilan-17-oic acid methyl ester deacetyldeformopicraline methyl (19E)-2alpha,5beta-1,2-dihydro-2,5-epoxyakuammilan-17-oate methyl (2alpha,5alpha,19E)-1,2-dihydro-2,5-epoxyakuammilan-17-oate