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

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(-)-deoxypodophyllotoxin

	Properties	Image
MNX_ID	MNXM11338
reference	chebi:4429
formula	C₂₂H₂₂O₇
global charge	0
mol weight	398.411
InChIKey	ZGLXUQQMLLIKAN-SVIJTADQSA-N
InChI	InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1
SMILES	COC1=CC([C@@H]2C3=CC4=C(C=C3C[C@H]3COC(=O)[C@@H]32)OCO4)=CC(OC)=C1OC

MNX internals

InChI (mnx)	InChI=1/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1
SMILES (mnx)	[CH3:1][O:24][C:17]1=[C:21]([O:26][CH3:3])[C:18]([O:25][CH3:2])=[CH:7][C:12]([C@@H:19]2[C:14]3=[CH:8][C:16]4=[C:15]([CH:5]=[C:11]3[CH2:4][C@H:13]3[CH2:9][O:27][C:22](=[O:23])[C@@H:20]32)[O:28][CH2:10][O:29]4)=[CH:6]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	11
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:4429 chebi:4429 ZGLXUQQMLLIKAN-SVIJTADQSA-N	(-)-deoxypodophyllotoxin (-)-Anthricin (-)-Desoxypodophyllotoxin (5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one 4-Deoxypodophyllotoxin Anthricin Desoxypodophyllotoxin Hernandin Hernandion Silicicolin deoxypodophyllotoxin
metacyc.compound:CPD-8958 metacycM:CPD-8958 ZGLXUQQMLLIKAN-SVIJTADQSA-N	(-)-deoxypodophyllotoxin (10R,11R,15R)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7,011,15]hexadeca-1(9),2,7-trien-12-one
kegg.compound:C10556 keggC:C10556 ZGLXUQQMLLIKAN-SVIJTADQSA-N	Deoxypodophyllotoxin (-)-Deoxypodophyllotoxin (5R,5aR,8aR)-5-(3,4,5-Trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5a)-one
seed.compound:cpd07442 seedM:cpd07442 ZGLXUQQMLLIKAN-SVIJTADQSA-N	Deoxypodophyllotoxin (-)-deoxypodophyllotoxin (10R,11R,15R)-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7,011,15]hexadeca-1(9),2,7-trien-12-one deoxypodophyllotoxin
keggC:M_C10556 seedM:M_cpd07442	secondary/obsolete/fantasy identifier