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

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trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene

	Properties	Image
MNX_ID	MNXM13085
reference	chebi:82518
formula	C₂₀H₁₈O₂
global charge	0
mol weight	290.362
InChIKey	YZIIKMBFHLJAFT-ICSRJNTNSA-N
InChI	InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1
SMILES	CC1=C2C=CC3=C(C=C[C@H](O)[C@H]3O)C2=C(C)C2=CC=CC=C21

MNX internals

InChI (mnx)	InChI=1/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1
SMILES (mnx)	[CH3:1][C:11]1=[C:15]2[CH:7]=[CH:8][C:17]3=[C:16]([CH:9]=[CH:10][C@H:18]([OH:21])[C@H:20]3[OH:22])[C:19]2=[C:12]([CH3:2])[C:14]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:13]12

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	5

Similar chemical compounds in external resources
Identifier	Description
seed.compound:cpd20746 seedM:cpd20746 CHEBI:82518 chebi:82518 kegg.compound:C19490 keggC:C19490 YZIIKMBFHLJAFT-ICSRJNTNSA-N	trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene trans-DMBA-3,4-dihydrodiol
hmdb:HMDB0259589 YZIIKMBFHLJAFT-UHFFFAOYSA-N	(3R,4R)-7,12-Dimethyl-3,4-dihydrobenzo(a)anthracene-3,4-diol 3,4-Dihydrodiol-7,12-dimethylbenz(a)anthracene 7,12-Dimethylbenz(a)anthracene-3,4-dihydrodiol 7,12-Dimethylbenz(a)anthracene-3,4-dihydrodiol, (trans)-isomer 7,12-Dimethylbenz(a)anthracene-trans-3,4-dihydrodiol 7,12-dimethyl-3,4-dihydrotetraphene-3,4-diol
vmhM:CN0022 vmhmetabolite:CN0022 YZIIKMBFHLJAFT-UHFFFAOYSA-N	7,12-Dimethylbenz[A]Anthracene-3,4-Diol
bigg.metabolite:CN0022 biggM:CN0022 YZIIKMBFHLJAFT-UHFFFAOYSA-N	7,12-Dimethylbenz[a]anthracene-3,4-diol
vmhM:M03032 vmhmetabolite:M03032 YZIIKMBFHLJAFT-ICSRJNTNSA-N	Trans-3,4-Dihydro-3,4-Dihydroxy-7,12-Dimethylbenz[A]Anthracene (3S,4S)-7,12-dimethyl-3,4-dihydrotetraphene-3,4-diol
hmdb:HMDB0060517 YZIIKMBFHLJAFT-ICSRJNTNSA-N	trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene (3S,4S)-7,12-dimethyl-3,4-dihydrotetraphene-3,4-diol trans-DMBA-3,4-dihydrodiol
hmdb:HMDB60517 biggM:M_CN0022 keggC:M_C19490 seedM:M_cpd20746 vmhM:M_CN0022 vmhM:M_M03032	secondary/obsolete/fantasy identifier