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

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podophyllotoxin

	Properties	Image
MNX_ID	MNXM12703
reference	chebi:50305
formula	C₂₂H₂₂O₈
global charge	0
mol weight	414.41
InChIKey	YJGVMLPVUAXIQN-XVVDYKMHSA-N
InChI	InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1
SMILES	COC1=CC([C@@H]2C3=C(C=C4OCOC4=C3)[C@H](O)[C@H]3COC(=O)[C@H]23)=CC(OC)=C1OC

MNX internals

InChI (mnx)	InChI=1/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1
SMILES (mnx)	[CH3:1][O:25][C:16]1=[C:21]([O:27][CH3:3])[C:17]([O:26][CH3:2])=[CH:5][C:10]([C@@H:18]2[C:11]3=[CH:6][C:14]4=[C:15]([CH:7]=[C:12]3[C@H:20]([OH:23])[C@H:13]3[CH2:8][O:28][C:22](=[O:24])[C@@H:19]32)[O:30][CH2:9][O:29]4)=[CH:4]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:50305 chebi:50305 YJGVMLPVUAXIQN-XVVDYKMHSA-N	podophyllotoxin (-)-podophyllotoxin (5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one 9-HYDROXY-5-(3,4,5-TRIMETHOXYPHENYL)-5,8,8A,9-TETRAHYDROFURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-6(5AH)-ONE Condylox PPT Podofilox Podophyllinic acid lactone Podophyllotoxin Podophyllotoxin 7
kegg.drug:D05529 keggD:D05529 YJGVMLPVUAXIQN-XVVDYKMHSA-N	Podofilox (USAN) ABBR PDX Condylox (TN) Podophyllotoxin (BAN)
hmdb:HMDB0015310 YJGVMLPVUAXIQN-XVVDYKMHSA-N	Podofilox (-)-Podophyllotoxin (10R,11R,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]hexadeca-1,3(7),8-trien-12-one 9-HYDROXY-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-D][1,3]dioxol-6(5ah)-one Ardern brand OF podophyllotoxin CPH86 Canderm brand OF podophyllotoxin Condyline Condylox Epipodophyllotoxin Fides ecopharma brand OF podophyllotoxin Hamilton brand OF podophyllotoxin Newport brand OF podophyllotoxin Oclassen brand OF podophyllotoxin PODOCON-25 PPT Paddock brand OF podophyllotoxin Paladin brand OF podophyllotoxin Podofilm Podophyllinate lactone Podophyllinic acid lactone Podophyllotoxin Podophyllotoxin 7 Podophyllotoxin, (5R-(5 alpha,5a alpha,8a alpha,9 alpha))-isomer Podophyllotoxin, (5R-(5 alpha,5a alpha,8a alpha,9 beta))-isomer Podophyllotoxin, (5R-(5 alpha,5a alpha,8a beta,9 alpha))-isomer Podophyllotoxin, (5R-(5 alpha,5a beta,8a alpha,9 beta))-isomer Stiefel brand OF podophyllotoxin Wartec Warticon Wolff brand OF podophyllotoxin Yamanouchi brand OF podophyllotoxin condylox
kegg.compound:C10874 keggC:C10874 YJGVMLPVUAXIQN-XVVDYKMHSA-N	Podophyllotoxin
seed.compound:cpd07760 seedM:cpd07760 YJGVMLPVUAXIQN-XVVDYKMHSA-N	Podophyllotoxin Condylox Wartec podophyllotoxin
metacyc.compound:CPD-8959 metacycM:CPD-8959 YJGVMLPVUAXIQN-XVVDYKMHSA-N	podophyllotoxin Condylox Wartec
hmdb:HMDB15310 chebi:45070 chebi:8280 keggC:M_C10874 keggD:M_D05529 seedM:M_cpd07760	secondary/obsolete/fantasy identifier