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

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17beta-estradiol

	Properties	Image
MNX_ID	MNXM733896
reference	chebi:16469
formula	C₁₈H₂₄O₂
global charge	0
mol weight	272.388
InChIKey	VOXZDWNPVJITMN-ZBRFXRBCSA-N
InChI	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
SMILES	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O

MNX internals

InChI (mnx)	InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
SMILES (mnx)	[CH3:1][C@:18]12[CH2:9][CH2:8][C@@H:14]3[C:13]4=[CH:5][CH:3]=[C:12]([OH:19])[CH:10]=[C:11]4[CH2:2][CH2:4][C@H:15]3[C@@H:16]1[CH2:6][CH2:7][C@@H:17]2[OH:20]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	45
in models (compartimentalized)	29

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-176619 reactomeM:R-ALL-176619 reactome:R-ALL-193132 reactomeM:R-ALL-193132 reactome:R-ALL-5696835 reactomeM:R-ALL-5696835 reactome:R-ALL-9008275 reactomeM:R-ALL-9008275 CHEBI:16469 chebi:16469 VOXZDWNPVJITMN-ZBRFXRBCSA-N	17beta-estradiol (17beta)-estra-1,3,5(10)-triene-3,17-diol 17beta oestradiol 17beta-estra-1,3,5(10)-triene-3,17-diol 17beta-oestradiol ESTRADIOL Estradiol Estradiol-17beta beta-Estradiol cis-estradiol estra-1,3,5(10)-triene-3,17beta-diol
SLM:000001053 slm:000001053 VOXZDWNPVJITMN-ZBRFXRBCSA-N	17beta-estradiol
metacyc.compound:CPD-352 metacycM:CPD-352 VOXZDWNPVJITMN-ZBRFXRBCSA-N	17beta-estradiol beta-estradiol estradiol oestradiol
lipidmaps:LMST02010001 lipidmapsM:LMST02010001 VOXZDWNPVJITMN-ZBRFXRBCSA-N	Beta-estradiol 17b-Oestradiol 17beta-Estradiol 3,17b-Dihydroxyestra-1,3,5(10)-triene Beta-estradiol O2 ST 18:3 estra-1,3,5(10)-triene-3,17beta-diol
kegg.drug:D00105 keggD:D00105 VOXZDWNPVJITMN-ZBRFXRBCSA-N	Estradiol (JAN/USP/INN) Climara (TN) Divigel (TN) Estrace (TN) Estraderm (TN) Estrasorb (TN) Estring (TN) Estrogel (TN) Innofem (TN) Vagifem (TN) Vivelle (TN)
bigg.metabolite:estradiol biggM:estradiol VOXZDWNPVJITMN-ZBRFXRBCSA-N	Estradiol c
sabiork.compound:5331 sabiorkM:5331 VOXZDWNPVJITMN-ZBRFXRBCSA-N	Estradiol-17beta 17beta-Estradiol Estradiol beta-Estradiol
kegg.compound:C00951 keggC:C00951 VOXZDWNPVJITMN-ZBRFXRBCSA-N	Estradiol-17beta Estradiol beta-Estradiol
hmdb:HMDB0000151 VOXZDWNPVJITMN-ZBRFXRBCSA-N	Estradiol (+)-3,17b-Estradiol (17b)-Estra-1,3,5(10)-triene-3,17-diol (17beta)-Estra-1,3,5(10)-triene-3,17-diol (17beta)-estra-1,3,5(10)-triene-3,17-diol (1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol 13b-Methyl-1,3,5(10)-gonatriene-3,17b-ol 17 beta Estradiol 17 beta Oestradiol 17 beta-Estradiol 17 beta-Oestradiol 17b Oestradiol 17b-Estra-1,3,5(10)-triene-3,17-diol 17b-Estradiol 17b-Oestradiol 17beta Oestradiol 17beta oestradiol 17beta-Estra-1,3,5(10)-triene-3,17-diol 17beta-Oestradiol 17beta-estra-1,3,5(10)-triene-3,17-diol 17beta-oestradiol 3,17-Epidihydroxyestratriene 3,17b-Dihydroxyestra-1,3,5(10)-triene 3,17b-Estradiol Aerodiol Agofollin Altrad Amnestrogen Aquadiol Bardiol Climaderm Climara Compudose Corpagen D-Estradiol D-Oestradiol Delestrogen Dermestril Dihydro-theelin Dihydrofollicular hormone Dihydrofolliculin Dihydromenformon Dihydrotheelin Dihydroxyestrin Dimenformon Diogyn Diogynets Divigel Encore Epiestriol 50 Estra-1,3,5(10)-triene-3,17b-diol Estrace Estraderm Estraderm TTS Estradiol 17 alpha Estradiol 17 beta Estradiol 17beta Estradiol anhydrous Estradiol hemihydrate Estradiol hemihydrate, (17 alpha)-isomer Estradiol monohydrate Estradiol orion brand Estradiol valerate Estradiol valeriante Estradiol, (+-)-isomer Estradiol, (-)-isomer Estradiol, (16 alpha,17 alpha)-isomer Estradiol, (16 alpha,17 beta)-isomer Estradiol, (17-alpha)-isomer Estradiol, (8 alpha,17 beta)-(+-)-isomer Estradiol, (8 alpha,17 beta)-isomer Estradiol, (9 beta,17 alpha)-isomer Estradiol, (9 beta,17 beta)-isomer Estradiol, monosodium salt Estradiol, sodium salt Estradiol-17 alpha Estradiol-17 beta Estradiol-17-beta Estradiol-17b Estradiol-17beta Estradot Estraldine Estrasorb Estring Estring vaginal ring Estroclim Estroclim 50 Estrogel Estrogel HBF Estrovite Evorel Femestral Femogen Follicyclin Gelestra Ginosedol Gynergon Gynoestryl Innofem Lamdiol Macrodiol Menorest Nordicol Novartis pharmaceuticals brand OF estradiol Oesclim Oestergon Oestra-1,3,5(10)-triene-3,17b-diol Oestradiol Oestrogel Oestroglandol Orion brand OF estradiol Ovahormon Ovasterol Ovastevol Ovocyclin Ovocylin Perlatanol Primofol Profoliol Profoliol b Progynon Progynon DH Progynon depot Progynon-depot Progynova Sandrena 1 Syndiol Systen Vagifem Vivelle Zumenon b-Estradiol beta-Estradiol beta-estradiol cis-Estradiol delta-Estradiol delta-Oestradiol
seed.compound:cpd00702 seedM:cpd00702 VOXZDWNPVJITMN-ZBRFXRBCSA-N	Estradiol 17beta-estradiol Estradiol-17beta beta-Estradiol beta-estradiol estradiol estradiol-17beta oestradiol
envipath:...2f3a24dea13b envipathM:...2f3a24dea13b VOXZDWNPVJITMN-ZBRFXRBCSA-N	compound 0044837
vmhM:estradiol vmhmetabolite:estradiol VOXZDWNPVJITMN-ZBRFXRBCSA-N	estradiol (1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol
hmdb:HMDB0004481 hmdb:HMDB00151 hmdb:HMDB04481 chebi:14219 chebi:23963 chebi:42475 chebi:4864 biggM:M_estradiol keggC:M_C00951 keggD:M_D00105 seedM:M_cpd00702 vmhM:M_estradiol	secondary/obsolete/fantasy identifier