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pregnenolone sulfate

PropertiesImage
MNX_IDMNXM732771 Image of MNXM732771
referencechebi:133000
formulaC21H31O5S
global charge-1
mol weight395.541
InChIKeyDIJBBUIOWGGQOP-QGVNFLHTSA-M
InChIInChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1 Image of MNXM732771
SMILES (mnx)[CH3:1][C:13]([C@H:17]1[CH2:6][CH2:7][C@H:18]2[C@@H:16]3[CH2:5][CH:4]=[C:14]4[CH2:12][C@@H:15]([O:26][S:27]([OH:23])(=[O:24])=[O:25])[CH2:8][CH2:10][C@:20]4([CH3:2])[C@H:19]3[CH2:9][CH2:11][C@:21]12[CH3:3])=[O:22]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:133000
chebi:133000
DIJBBUIOWGGQOP-QGVNFLHTSA-M 		pregnenolone sulfate
(3beta)-20-oxopregn-5-en-3-yl sulfate
20-oxopregn-5-en-3beta-yl sulfate
pregnenolone sulfate(1-)
hmdb:HMDB0060382
DIJBBUIOWGGQOP-QGVNFLHTSA-N 		3beta-Hydroxypregn-5-en-20-one sulfate
(3b)-3-(Sulfooxy)pregn-5-en-20-one
(3b)-3-(Sulphooxy)pregn-5-en-20-one
(3beta)-3-(Sulfooxy)pregn-5-en-20-one
(3beta)-3-(Sulphooxy)pregn-5-en-20-one
(3beta)-3-(sulfooxy)pregn-5-en-20-one
(3beta)-3-(sulphooxy)pregn-5-en-20-one
3b-Hydroxypregn-5-en-20-one sulfate
3b-Hydroxypregn-5-en-20-one sulfuric acid
3b-Hydroxypregn-5-en-20-one sulphate
3b-Hydroxypregn-5-en-20-one sulphuric acid
3beta-Hydroxypregn-5-en-20-one sulfuric acid
3beta-Hydroxypregn-5-en-20-one sulphate
3beta-Hydroxypregn-5-en-20-one sulphuric acid
3beta-hydroxypregn-5-en-20-one sulfate
3beta-hydroxypregn-5-en-20-one sulfuric acid
3beta-hydroxypregn-5-en-20-one sulphate
3beta-hydroxypregn-5-en-20-one sulphuric acid
5-Pregnen-3 beta-ol-20-one sulfate
5-Pregnen-3b-ol-20-one sulfate
5-Pregnen-3b-ol-20-one sulfuric acid
5-Pregnen-3b-ol-20-one sulphate
5-Pregnen-3b-ol-20-one sulphuric acid
5-Pregnen-3beta-ol-20-one sulfate
5-Pregnen-3beta-ol-20-one sulfuric acid
5-Pregnen-3beta-ol-20-one sulphate
5-Pregnen-3beta-ol-20-one sulphuric acid
Pregnenolone sulfate
Pregnenolone sulfate, (3alpha)-isomer
Pregnenolone sulfate, sodium salt, (3beta)-isomer
Pregnenolone sulfuric acid
Pregnenolone sulphate
Pregnenolone sulphuric acid
[(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxidanesulfonic acid
pregnenolone sulfate

kegg.compound:C18044
keggC:C18044
DIJBBUIOWGGQOP-QGVNFLHTSA-N 		3beta-Hydroxypregn-5-en-20-one sulfate
Pregnenolone sulfate

bigg.metabolite:prgnlones
biggM:prgnlones
sabiork.compound:31343
sabiorkM:31343
DIJBBUIOWGGQOP-QGVNFLHTSA-M
DIJBBUIOWGGQOP-QGVNFLHTSA-N 		Pregnenolone sulfate

lipidmaps:LMST05020014
lipidmapsM:LMST05020014
DIJBBUIOWGGQOP-QGVNFLHTSA-N 		Pregnenolone sulfate
(3beta)-3-(sulfooxy)pregn-5-en-20-one
20-oxopregn-5-en-3beta-yl sulfate
5-pregnen-3beta-ol-20-one sulfate
O2
S
ST 21:2
pregnenolone sulfate

seed.compound:cpd18027
seedM:cpd18027
DIJBBUIOWGGQOP-QGVNFLHTSA-M 		Pregnenolone sulfate
3beta-Hydroxypregn-5-en-20-one sulfate

SLM:000597764
slm:000597764
DIJBBUIOWGGQOP-QGVNFLHTSA-M 		pregnenolone sulfate

metacyc.compound:CPD-21809
metacycM:CPD-21809
DIJBBUIOWGGQOP-QGVNFLHTSA-M 		pregnenolone sulfate
(3beta)-20-oxopregn-5-en-3-yl sulfate

reactome:R-ALL-176665
reactomeM:R-ALL-176665
CHEBI:35420
chebi:35420
DIJBBUIOWGGQOP-QGVNFLHTSA-N 		pregnenolone sulfate
(3beta)-3-(sulfooxy)pregn-5-en-20-one
20-oxopregn-5-en-3beta-yl hydrogen sulfate
5-pregnen-3beta-ol-20-one sulfate
Pregnenolone sulfate

vmhM:prgnlones
vmhmetabolite:prgnlones
DIJBBUIOWGGQOP-QGVNFLHTSA-M 		pregnenolone sulfate
[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

hmdb:HMDB60382
biggM:M_prgnlones
keggC:M_C18044
seedM:M_cpd18027
vmhM:M_prgnlones 		secondary/obsolete/fantasy identifier