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cortisol 21-sulfate

PropertiesImage
MNX_IDMNXM4532 Image of MNXM4532
referencechebi:57782
formulaC21H29O8S
global charge-1
mol weight441.522
InChIKeyJOVLCJDINAUYJW-VWUMJDOOSA-M
InChIInChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COS(=O)(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 Image of MNXM4532
SMILES (mnx)[CH3:1][C@:19]12[CH2:7][CH2:5][C:13](=[O:22])[CH:9]=[C:12]1[CH2:3][CH2:4][C@H:14]1[C@@H:15]3[CH2:6][CH2:8][C@@:21]([C:17]([CH2:11][O:29][S:30]([OH:26])(=[O:27])=[O:28])=[O:24])([OH:25])[C@@:20]3([CH3:2])[CH2:10][C@H:16]([OH:23])[C@@H:18]12
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57782
chebi:57782
JOVLCJDINAUYJW-VWUMJDOOSA-M 		cortisol 21-sulfate
11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl sulfate
cortisol 21-sulfate anion
cortisol 21-sulfate(1-)

kegg.compound:C02822
keggC:C02822
JOVLCJDINAUYJW-OXPLYMOZSA-N 		Cortisol 21-sulfate
hmdb:HMDB0062779
JOVLCJDINAUYJW-VWUMJDOOSA-N 		Cortisol 21-sulfate
(11b)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione
(11b)-11,17-Dihydroxy-21-(sulphooxy)pregn-4-ene-3,20-dione
(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione
(11beta)-11,17-Dihydroxy-21-(sulphooxy)pregn-4-ene-3,20-dione
(11beta)-11,17-dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione
(11beta)-11,17-dihydroxy-21-(sulphooxy)pregn-4-ene-3,20-dione
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfuric acid
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulphate
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulphuric acid
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxysulfonic acid
4-Pregnen-11,17,21-triol-3,20-dione 21-sulfate
Cortisol 21-sulfate, 1,2-T2-labeled
Cortisol 21-sulfate, 4-(14)C-labeled
Cortisol 21-sulfuric acid
Cortisol 21-sulphate
Cortisol 21-sulphuric acid
Cortisol sulfate
Cortisol-21-sulfate
Cortisol-21-sulfuric acid
Cortisol-21-sulphate
Cortisol-21-sulphuric acid
F(K)S CPD
SS441 Compound
{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxy}sulfonic acid

seed.compound:cpd01825
seedM:cpd01825
JOVLCJDINAUYJW-VWUMJDOOSA-M 		Cortisol 21-sulfate
cortisol 21-sulfate

CHEBI:182395
chebi:182395
JOVLCJDINAUYJW-OXPLYMOZSA-N 		Dtxsid30925075
[2-[(17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen sulate

metacyc.compound:CPD-517
metacycM:CPD-517
JOVLCJDINAUYJW-VWUMJDOOSA-M 		cortisol 21-sulfate

CHEBI:16473
chebi:16473
JOVLCJDINAUYJW-VWUMJDOOSA-N 		cortisol 21-sulfate
(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate
11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate
Cortisol 21-sulfate
Cortisol-21-sulfate

lipidmaps:LMST05020020
lipidmapsM:LMST05020020
JOVLCJDINAUYJW-VWUMJDOOSA-N 		cortisol 21-sulfate
(11beta)-11,17-Dihydroxy-21-(sulfooxy)pregn-4-ene-3,20-dione
11,17-Dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate
11beta,17-dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate
Cortisol 21-sulfate
Cortisol-21-sulfate
O5
S
ST 21:3
cortisol 21-sulfate

hmdb:HMDB62779
chebi:14025
chebi:23395
chebi:3895
keggC:M_C02822
seedM:M_cpd01825 		secondary/obsolete/fantasy identifier