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17beta-Estradiol-3,4-quinone

PropertiesImage
MNX_IDMNXM150262 Image of MNXM150262
referencechebi:174035
formulaC18H22O3
global charge0
mol weight286.371
InChIKeyXVPUMLOTNZVTSL-BLNOFITASA-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/h4,6,11-12,14,16,20H,2-3,5,7-9H2,1H3/t11-,12-,14+,16-,18-/m0/s1
SMILESC[C@]12CC[C@H]3C4=C(CC[C@@H]3[C@H]1CC[C@@H]2O)C(=O)C(=O)C=C4
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/h4,6,11-12,14,16,20H,2-3,5,7-9H2,1H3/t11-,12-,14+,16-,18-/m0/s1 Image of MNXM150262
SMILES (mnx)[CH3:1][C@:18]12[CH2:9][CH2:8][C@H:11]3[C:10]4=[C:13]([CH2:3][CH2:2][C@@H:12]3[C@H:14]1[CH2:5][CH2:7][C@@H:16]2[OH:20])[C:17](=[O:21])[C:15](=[O:19])[CH:6]=[CH:4]4
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:174035
chebi:174035
XVPUMLOTNZVTSL-BLNOFITASA-N 		17beta-Estradiol-3,4-quinone
(8S,9R,13S,14R,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4-dione
hmdb:HMDB0060085
XVPUMLOTNZVTSL-BLNOFITASA-N 		17beta-Estradiol-3,4-quinone
(1R,10S,11R,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3-diene-5,6-dione
17b-Estradiol-3,4-quinone
17beta-estradiol-3,4-quinone

bigg.metabolite:CE5249
biggM:CE5249
XVPUMLOTNZVTSL-BLNOFITASA-N 		17beta-estradiol-3,4-quinone

vmhM:CE5249
vmhmetabolite:CE5249
XVPUMLOTNZVTSL-BLNOFITASA-N 		17beta-estradiol-3,4-quinone
(1R,10S,11R,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3-diene-5,6-dione

hmdb:HMDB60085
biggM:M_CE5249
vmhM:M_CE5249 		secondary/obsolete/fantasy identifier