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2-methoxyestrone

PropertiesImage
MNX_IDMNXM4971 Image of MNXM4971
referencechebi:1189
formulaC19H24O3
global charge0
mol weight300.398
InChIKeyWHEUWNKSCXYKBU-QPWUGHHJSA-N
InChIInChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
SMILESCOC1=CC2=C(C=C1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
MNX internals
InChI (mnx)InChI=1/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 Image of MNXM4971
SMILES (mnx)[CH3:1][C@:19]12[CH2:8][CH2:7][C@H:12]3[C@@H:13]([CH2:4][CH2:3][C:11]4=[CH:9][C:16]([OH:20])=[C:17]([O:22][CH3:2])[CH:10]=[C:14]43)[C@@H:15]1[CH2:5][CH2:6][C:18]2=[O:21]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:1189
chebi:1189
WHEUWNKSCXYKBU-QPWUGHHJSA-N 		2-methoxyestrone
2-Methoxyestrone
3=hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one

bigg.metabolite:C05299
biggM:C05299
seed.compound:cpd03144
seedM:cpd03144
kegg.compound:C05299
keggC:C05299
WHEUWNKSCXYKBU-QPWUGHHJSA-N 		2-Methoxyestrone

vmhM:C05299
vmhmetabolite:C05299
WHEUWNKSCXYKBU-QPWUGHHJSA-N 		2-Methoxyestrone
(1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one
hmdb:HMDB0000010
WHEUWNKSCXYKBU-QPWUGHHJSA-N 		2-Methoxyestrone
(1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one
2-(8S,9S,13S,14S)-3-Hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
2-Hydroxyestrone 2-methyl ether
2-Methoxy-17-oxoestra-1,3,5(10)-trien-3-ol
2-Methoxy-3-hydroxyestra-1,3,5(10)-trien-17-one
3-Hydroxy-2-methoxy-estra-1,3,5(10)-trien-17-one
3-Hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one
Methoxy-estrone

lipidmaps:LMST02010033
lipidmapsM:LMST02010033
WHEUWNKSCXYKBU-QPWUGHHJSA-N 		2-Methoxyestrone
2-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one
O3
ST 19:4

SLM:000597810
slm:000597810
WHEUWNKSCXYKBU-QPWUGHHJSA-N 		2-methoxyestrone

hmdb:HMDB00010
hmdb:HMDB0004990
hmdb:HMDB0004991
hmdb:HMDB04990
hmdb:HMDB04991
biggM:M_C05299
keggC:M_C05299
seedM:M_cpd03144
vmhM:M_C05299 		secondary/obsolete/fantasy identifier