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

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estrone

	Properties	Image
MNX_ID	MNXM734122
reference	chebi:17263
formula	C₁₈H₂₂O₂
global charge	0
mol weight	270.372
InChIKey	DNXHEGUUPJUMQT-CBZIJGRNSA-N
InChI	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
SMILES	C[C@]12CC[C@@H]3C4=C(C=C(O)C=C4)CC[C@H]3[C@@H]1CCC2=O

MNX internals

InChI (mnx)	InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,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:17]2=[O:20]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	40
in models (compartimentalized)	34

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-176575 reactomeM:R-ALL-176575 reactome:R-ALL-193066 reactomeM:R-ALL-193066 reactome:R-ALL-5696848 reactomeM:R-ALL-5696848 reactome:R-ALL-9008239 reactomeM:R-ALL-9008239 CHEBI:17263 chebi:17263 DNXHEGUUPJUMQT-CBZIJGRNSA-N	estrone 3-Hydroxy-1,3,5(10)-estratrien-17-one 3-hydroxyestra-1,3,5(10)-trien-17-one Estrone follicular hormone folliculin oestrone
kegg.drug:D00067 keggD:D00067 DNXHEGUUPJUMQT-CBZIJGRNSA-N	Estrone (JAN/USP/INN) Estrone (TN)
bigg.metabolite:estrone biggM:estrone DNXHEGUUPJUMQT-CBZIJGRNSA-N	Estrone cytosol
hmdb:HMDB0000145 DNXHEGUUPJUMQT-CBZIJGRNSA-N	Estrone (+)-Estrone (1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one 1,3,5(10)-Estratrien-3-ol-17-one 3-Hydroxy-1,3,5(10)-estratrien-17-one 3-Hydroxy-17-keto-estra-1,3,5-triene 3-Hydroxyestra-1,3,5(10)-trien-17-one 3-Hydroxyestra-1,3,5(10)-triene-17-one 3-Hydroxyoestra-1,3,5(10)-trien-17-one D1,3,5(10)-Estratrien-3-ol-17-one Estrone, (+-)-isomer Estrone, (8 alpha)-isomer Estrone, (9 beta)-isomer Estrovarin Follicular hormone Folliculin Hauck brand OF estrone Hyrex brand OF estrone Kestrone Oestrone Unigen Vortech brand OF estrone Wehgen
sabiork.compound:5103 sabiorkM:5103 kegg.compound:C00468 keggC:C00468 DNXHEGUUPJUMQT-CBZIJGRNSA-N	Estrone 3-Hydroxy-1,3,5(10)-estratrien-17-one
seed.compound:cpd00362 seedM:cpd00362 DNXHEGUUPJUMQT-CBZIJGRNSA-N	Estrone 3-Hydroxy-1,3,5(10)-estratrien-17-one 3-hydroxyl-1,3,5(10)-estratien-17-one estrol estrone estrovarin follicular hormone folliculin hydroxyestrones progynon
lipidmaps:LMST02010004 lipidmapsM:LMST02010004 DNXHEGUUPJUMQT-CBZIJGRNSA-N	Estrone 3-hydroxy-estra-1,3,5(10)-trien-17-one O2 ST 18:4
envipath:...da8ff9233659 envipathM:...da8ff9233659 DNXHEGUUPJUMQT-CBZIJGRNSA-N	compound 0038582
SLM:000001054 slm:000001054 DNXHEGUUPJUMQT-CBZIJGRNSA-N	estrone
vmhM:estrone vmhmetabolite:estrone DNXHEGUUPJUMQT-CBZIJGRNSA-N	estrone (1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one
metacyc.compound:ESTRONE metacycM:ESTRONE DNXHEGUUPJUMQT-CBZIJGRNSA-N	estrone 3-hydroxyl-1,3,5(10)-estratien-17-one estrol estrovarin follicular hormone folliculin hydroxyestrones progynon
hmdb:HMDB0004449 hmdb:HMDB00145 hmdb:HMDB04449 chebi:14220 chebi:23971 chebi:4870 biggM:M_estrone keggC:M_C00468 keggD:M_D00067 seedM:M_cpd00362 vmhM:M_estrone	secondary/obsolete/fantasy identifier