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

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(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol

MNXM164384 is deprecated and replaced by MNXM13488

	Properties	Image
MNX_ID	MNXM13488
reference	chebi:82558
formula	C₂₀H₁₈O₃
global charge	0
mol weight	306.361
InChIKey	SZIWZGXOWBSPTO-ZGXWSNOMSA-N
InChI	InChI=1S/C20H18O3/c1-9-11-5-3-4-6-12(11)10(2)15-13(9)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-8,17-22H,1-2H3/t17-,18+,19-,20+/m0/s1
SMILES	CC1=C2C=CC3=C(C2=C(C)C2=CC=CC=C21)[C@@H]1O[C@@H]1[C@H](O)[C@H]3O

MNX internals

InChI (mnx)	InChI=1/C20H18O3/c1-9-11-5-3-4-6-12(11)10(2)15-13(9)7-8-14-16(15)19-20(23-19)18(22)17(14)21/h3-8,17-22H,1-2H3/t17-,18+,19-,20+/m0/s1
SMILES (mnx)	[CH3:1][C:9]1=[C:13]2[CH:7]=[CH:8][C:14]3=[C:16]([C:15]2=[C:10]([CH3:2])[C:12]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:11]12)[C@H:19]1[C@@H:20]([C@H:18]([OH:22])[C@H:17]3[OH:21])[O:23]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	2

Similar chemical compounds in external resources
Identifier	Description
seed.compound:cpd20813 seedM:cpd20813 CHEBI:82558 chebi:82558 kegg.compound:C19559 keggC:C19559 SZIWZGXOWBSPTO-ZGXWSNOMSA-N	(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol
vmhM:M00030 vmhmetabolite:M00030 SZIWZGXOWBSPTO-ZGXWSNOMSA-N	(1Aalpha,2Beta,3Alpha,11Calpha)-1A,2,3,11C-Tetrahydro-6,11-Dimethylbenzo[6,7]Phenanthro[3,4-B]Oxirene-2,3-Diol (3S,5R,6R,7S)-12,19-dimethyl-4-oxapentacyclo[9.8.0.0^{2,8}.0^{3,5}.0^{13,18}]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
hmdb:HMDB0062223 SZIWZGXOWBSPTO-ZGXWSNOMSA-N	(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol (1Aalpha,2b,3a,11calpha)-1a,2,3,11C-tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol (1Aalpha,2beta,3alpha,11calpha)-1a,2,3,11C-tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4-b]oxirene-2,3-diol (3S,5R,6R,7S)-12,19-dimethyl-4-oxapentacyclo[9.8.0.0^{2,8}.0^{3,5}.0^{13,18}]nonadeca-1(19),2(8),9,11,13,15,17-heptaene-6,7-diol
vmhM:CN0023 vmhmetabolite:CN0023 SZIWZGXOWBSPTO-UHFFFAOYSA-N	7,12-Dimethylbenz[A]Anthracene-3,4-Diol-1,2-Epoxide
bigg.metabolite:CN0023 biggM:CN0023 SZIWZGXOWBSPTO-UHFFFAOYSA-N	7,12-Dimethylbenz[a]anthracene-3,4-diol-1,2-epoxide
hmdb:HMDB62223 biggM:M_CN0023 keggC:M_C19559 seedM:M_cpd20813 vmhM:M_CN0023 vmhM:M_M00030	secondary/obsolete/fantasy identifier