Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 03:10:54 UTC
Update Date2022-03-07 03:17:55 UTC
HMDB IDHMDB0062522
Secondary Accession Numbers
  • HMDB62522
Metabolite Identification
Common Namepregn-5-ene-3,20-dione-17-ol
Description17alpha-hydroxypregn-5-ene-3,20-dione, also known as pregn-5-ene-3,20-dione-17-ol, belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. 17alpha-hydroxypregn-5-ene-3,20-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866323
Synonyms
ValueSource
17-HydroxypregnenedioneChEBI
Pregn-5-ene-3,20-dione-17-olChEBI
17a-Hydroxypregn-5-ene-3,20-dioneGenerator
17Α-hydroxypregn-5-ene-3,20-dioneGenerator
Chemical FormulaC21H30O3
Average Molecular Weight330.468
Monoisotopic Molecular Weight330.219494826
IUPAC Name(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-one
Traditional Name(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-one
CAS Registry Number641-80-5
SMILES
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C
InChI Identifier
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChI KeyRCFJDVCRANOZEL-CEGNMAFCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassPregnane steroids
Direct ParentGluco/mineralocorticoids, progestogins and derivatives
Alternative Parents
Substituents
  • Progestogin-skeleton
  • 20-oxosteroid
  • 3-oxo-delta-5-steroid
  • 3-oxosteroid
  • 17-hydroxysteroid
  • Oxosteroid
  • Hydroxysteroid
  • Delta-5-steroid
  • Alpha-hydroxy ketone
  • Cyclic alcohol
  • Tertiary alcohol
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.021 g/lALOGPS
LogP3.33ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.33ALOGPS
logP3.04ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.7ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity94.13 m³·mol⁻¹ChemAxon
Polarizability37.85 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+180.86431661259
DarkChem[M-H]-176.06731661259
DeepCCS[M-2H]-213.54930932474
DeepCCS[M+Na]+188.67830932474
AllCCS[M+H]+182.832859911
AllCCS[M+H-H2O]+180.032859911
AllCCS[M+NH4]+185.432859911
AllCCS[M+Na]+186.232859911
AllCCS[M-H]-188.832859911
AllCCS[M+Na-2H]-189.232859911
AllCCS[M+HCOO]-189.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
pregn-5-ene-3,20-dione-17-ol[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C3087.6Standard polar33892256
pregn-5-ene-3,20-dione-17-ol[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C2729.1Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(=O)CC[C@]12C2862.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
pregn-5-ene-3,20-dione-17-ol,1TMS,isomer #1CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C2949.3Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,1TMS,isomer #2CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C2940.8Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,1TMS,isomer #3CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3010.3Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,1TMS,isomer #4C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C2854.0Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #1CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C2983.8Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #1CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C2862.0Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #1CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3227.2Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #2CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3070.0Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #2CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C2930.5Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #2CC(=O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3275.6Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #3C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C2951.3Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #3C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C2865.8Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #3C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3265.8Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #4C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C2878.6Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #4C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C2821.2Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #4C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3342.2Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #5C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C2965.7Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #5C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C2891.9Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TMS,isomer #5C=C(O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3388.6Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #1C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C2969.0Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #1C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C2917.3Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #1C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3266.9Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #2C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3045.4Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #2C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C2970.4Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,3TMS,isomer #2C=C(O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3342.5Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,1TBDMS,isomer #1CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3177.2Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,1TBDMS,isomer #2CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3202.3Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,1TBDMS,isomer #3CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3254.3Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,1TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3128.0Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #1CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3479.6Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #1CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3269.1Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #1CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3435.4Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #2CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3549.3Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #2CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3394.2Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #2CC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3493.0Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3483.5Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3394.2Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #3C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C3468.4Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3407.4Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3204.0Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #4C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3553.6Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3475.8Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3326.4Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,2TBDMS,isomer #5C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3611.1Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3730.0Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3451.4Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #1C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3CC[C@@]21C3498.8Standard polar33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3781.7Semi standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3574.2Standard non polar33892256
pregn-5-ene-3,20-dione-17-ol,3TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC=C4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C3603.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - pregn-5-ene-3,20-dione-17-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-2293000000-3f84e69c5b4f043d6ae12017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - pregn-5-ene-3,20-dione-17-ol GC-MS (1 TMS) - 70eV, Positivesplash10-000l-2129000000-25603f69bd129c1be80b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - pregn-5-ene-3,20-dione-17-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 10V, Positive-QTOFsplash10-001i-0029000000-17918d63f9e8057875b62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 20V, Positive-QTOFsplash10-0lzi-0195000000-aaadc0f0571b58f1cf002017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 40V, Positive-QTOFsplash10-03g1-1890000000-86de16931486bf08908c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 10V, Negative-QTOFsplash10-004i-0009000000-b829a295d3e0dcdcb3f22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 20V, Negative-QTOFsplash10-002r-0097000000-41db31593b4f58cd4bc42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 40V, Negative-QTOFsplash10-0bti-1092000000-4e44e3cf0e0a382463bf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 10V, Positive-QTOFsplash10-01q9-0029000000-7eb5acae492a5cfc823c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 20V, Positive-QTOFsplash10-03dj-0932000000-2e6219142687653434de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 40V, Positive-QTOFsplash10-02vl-3930000000-961d2af7b4033ae6eeff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 10V, Negative-QTOFsplash10-004i-0039000000-8b733a2d2a661578ddbe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 20V, Negative-QTOFsplash10-004r-0049000000-1387b7ed039fc5504c872021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - pregn-5-ene-3,20-dione-17-ol 40V, Negative-QTOFsplash10-00kr-0091000000-bb64f34fa17dd096a1bc2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound192722
PDB IDNot Available
ChEBI ID63843
Food Biomarker OntologyNot Available
VMH IDM02761
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.