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3alpha,21-dihydroxy-5alpha-pregnane-20-one

PropertiesImage
MNX_IDMNXM730973 Image of MNXM730973
referencechebi:34461
formulaC21H34O3
global charge0
mol weight334.5
InChIKeyCYKYBWRSLLXBOW-GDYGHMJCSA-N
InChIInChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
SMILESC[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
MNX internals
InChI (mnx)InChI=1/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1 Image of MNXM730973
SMILES (mnx)[CH3:1][C@:20]12[CH2:9][CH2:7][C@@H:14]([OH:23])[CH2:11][C@@H:13]1[CH2:3][CH2:4][C@H:15]1[C@@H:16]3[CH2:5][CH2:6][C@H:18]([C:19]([CH2:12][OH:22])=[O:24])[C@@:21]3([CH3:2])[CH2:10][CH2:8][C@@H:17]12
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:34461
chebi:34461
CYKYBWRSLLXBOW-GDYGHMJCSA-N 		3alpha,21-dihydroxy-5alpha-pregnane-20-one
2-hydroxy-1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethan-1-one
3alpha,21-Dihydroxy-5alpha-pregnan-20-one
3alpha,21-Dihydroxy-5beta-pregnan-20-one
5-alpha-THDOC
5alpha-THDOC
Allotetrahydrodeoxycorticosterone
Deoxycorticosterone-21-aminopropane
Tetrahydro-11-deoxycorticosterone

bigg.metabolite:CE5072
biggM:CE5072
CYKYBWRSLLXBOW-GDYGHMJCSA-N 		21-hydroxyallopregnanolone

vmhM:CE5072
vmhmetabolite:CE5072
CYKYBWRSLLXBOW-GDYGHMJCSA-N 		21-hydroxyallopregnanolone
2-hydroxy-1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one

lipidmaps:LMST02030132
lipidmapsM:LMST02030132
CYKYBWRSLLXBOW-GDYGHMJCSA-N 		21-hydroxyallopregnanolone
3alpha,21-dihydroxy-5alpha-pregnane-20-one
O3
ST 21:1
Tetrahydrodeoxycorticosterone

seed.compound:cpd09545
seedM:cpd09545
CYKYBWRSLLXBOW-GDYGHMJCSA-N 		5-alpha-THDOC
3alpha,21-Dihydroxy-5alpha-pregnan-20-one
5alpha-THDOC
Allotetrahydrodeoxycorticosterone

kegg.compound:C13713
keggC:C13713
CYKYBWRSLLXBOW-GDYGHMJCSA-N 		Allotetrahydrodeoxycorticosterone
3alpha,21-Dihydroxy-5alpha-pregnan-20-one
5alpha-THDOC
hmdb:HMDB0000879
CYKYBWRSLLXBOW-GDYGHMJCSA-N 		Tetrahydrodeoxycorticosterone
2-hydroxy-1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one
3 alpha,21-Dihydroxy-5 beta-pregnan-20-one
3 alpha,5 beta-Tetrahydrodeoxycorticosterone
3 beta,5 alpha-Tetrahydrodeoxycorticosterone
3,21-Dihydroxypregnan-20-one
3a,21-Dihydroxy-5a-pregnan-20-one
3alpha,21-Dihydroxy-5alpha-pregnan-20-one
3alpha,21-Dihydroxy-5beta-pregnan-20-one
3alpha,21-dihydroxy-5alpha-pregnan-20-one
5-alpha-THDOC
5a-THDOC
5alpha-Pregnan-3alpha,21-diol-20-one
5alpha-Pregnane-3alpha,21-diol-20-one
5alpha-THDOC
5alpha-thdoc
Allotetrahydrodeoxycorticosterone
Deoxycorticosterone-21-aminopropane
Pregnane-3,21-diol-20-one
THDOC
Tetrahydro-11-deoxycorticosterone
Tetrahydrodeoxycorticosterone, (3alpha,5alpha)-isomer
Tetrahydrodeoxycorticosterone, (3beta,5alpha)-isomer
Tetrahydrodesoxycorticosterone
tetrahydrodeoxycorticosterone

hmdb:HMDB00879
biggM:M_CE5072
keggC:M_C13713
seedM:M_cpd09545
vmhM:M_CE5072 		secondary/obsolete/fantasy identifier