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4-hydroxyestrone

PropertiesImage
MNX_IDMNXM735072 Image of MNXM735072
referencebiggM:CE2180
formulaC18H22O3
global charge0
mol weight286.371
InChIKeyXQZVQQZZOVBNLU-KQWCVQSUSA-N
InChIInChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m1/s1
SMILESC[C@@]12CCC3C4=CC=C(O)C(O)=C4CCC3C1CCC2=O
MNX internals
InChI (mnx)InChI=1/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m1/s1 Image of MNXM735072
SMILES (mnx)[CH3:1][C@@:18]12[CH2:9][CH2:8][CH:11]3[C:10]4=[CH:4][CH:6]=[C:15]([OH:19])[C:17]([OH:21])=[C:13]4[CH2:3][CH2:2][CH:12]3[CH:14]1[CH2:5][CH2:7][C:16]2=[O:20]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:CE2180
biggM:CE2180
XQZVQQZZOVBNLU-KQWCVQSUSA-N 		4-hydroxyestrone
hmdb:HMDB0005895
XQZVQQZZOVBNLU-KQWCVQSUSA-N 		4-Hydroxyestrone
(15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one
1,3,5(10)-Estratriene-3,4-diol-17-one
3,4-Dihydroxy-1,3,5(10)-estratrien-17-one
3,4-Dihydroxy-estra-1,3,5(10)-trien-17-one
3,4-Dihydroxyestra-1,3,5(10)-trien-17-one
4-Hydroxy catechol estrogen
4OHEs
Estra-1,3,5(10)-triene-3,4-diol-17-one

vmhM:CE2180
vmhmetabolite:CE2180
XQZVQQZZOVBNLU-KQWCVQSUSA-N 		4-hydroxyestrone
(15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one

hmdb:HMDB05895
biggM:M_CE2180
vmhM:M_CE2180 		secondary/obsolete/fantasy identifier