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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:52:16 UTC
Update Date2021-09-14 15:40:11 UTC
HMDB IDHMDB0041997
Secondary Accession Numbers
  • HMDB41997
Metabolite Identification
Common NamePregnanetriolone
DescriptionPregnanetriolone 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. Based on a literature review a significant number of articles have been published on Pregnanetriolone.
Structure
Data?1563863720
Synonyms
ValueSource
(3alpha,5beta,20S)-3,17,20-Trihydroxypregnan-11-oneKegg
(3a,5b,20S)-3,17,20-Trihydroxypregnan-11-oneGenerator
(3Α,5β,20S)-3,17,20-trihydroxypregnan-11-oneGenerator
3,17,20-Trihydroxypregnan-11-one (acd/name 4.0)HMDB
5alpha,17alpha,20alpha-Triol-11-oneHMDB
5beta-Pregnane-3alpha,17alpha,20alpha-triol-11-oneHMDB
11-Keto-pregnanetriolHMDB
3 alpha,17 alpha,20 alpha-Trihydroxy-5 beta-pregnan-11-oneHMDB
5b-Pregnane-3a,17a,20a-triol-11-oneHMDB
5Β-pregnane-3α,17α,20α-triol-11-oneHMDB
PregnanetrioloneKEGG
Chemical FormulaC21H34O4
Average Molecular Weight350.4923
Monoisotopic Molecular Weight350.245709576
IUPAC Name(1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one
Traditional Name(1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one
CAS Registry Number603-99-6
SMILES
[H][C@@](C)(O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C
InChI Identifier
InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1
InChI KeyWKFXHNDWEHDGQD-ZQRGSSBZSA-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-hydroxysteroid
  • 3-hydroxysteroid
  • 17-hydroxysteroid
  • 3-alpha-hydroxysteroid
  • Hydroxysteroid
  • 11-oxosteroid
  • Oxosteroid
  • Cyclic alcohol
  • Tertiary alcohol
  • Ketone
  • Secondary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.32ALOGPS
logP1.93ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)13.4ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity95.9 m³·mol⁻¹ChemAxon
Polarizability40.09 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]+179.24231661259
DarkChem[M-H]-177.47531661259
DeepCCS[M-2H]-213.63930932474
DeepCCS[M+Na]+187.41230932474
AllCCS[M+H]+188.832859911
AllCCS[M+H-H2O]+186.232859911
AllCCS[M+NH4]+191.332859911
AllCCS[M+Na]+192.032859911
AllCCS[M-H]-191.632859911
AllCCS[M+Na-2H]-192.232859911
AllCCS[M+HCOO]-193.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pregnanetriolone[H][C@@](C)(O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C2792.5Standard polar33892256
Pregnanetriolone[H][C@@](C)(O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C2963.6Standard non polar33892256
Pregnanetriolone[H][C@@](C)(O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C3177.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pregnanetriolone,1TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3054.6Semi standard non polar33892256
Pregnanetriolone,1TMS,isomer #2C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3093.3Semi standard non polar33892256
Pregnanetriolone,1TMS,isomer #3C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3054.4Semi standard non polar33892256
Pregnanetriolone,1TMS,isomer #4C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C2887.3Semi standard non polar33892256
Pregnanetriolone,1TMS,isomer #5C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C2923.8Semi standard non polar33892256
Pregnanetriolone,2TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3119.8Semi standard non polar33892256
Pregnanetriolone,2TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3035.3Semi standard non polar33892256
Pregnanetriolone,2TMS,isomer #3C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C2887.2Semi standard non polar33892256
Pregnanetriolone,2TMS,isomer #4C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C2875.0Semi standard non polar33892256
Pregnanetriolone,2TMS,isomer #5C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3077.5Semi standard non polar33892256
Pregnanetriolone,2TMS,isomer #6C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C2911.3Semi standard non polar33892256
Pregnanetriolone,2TMS,isomer #7C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C2906.5Semi standard non polar33892256
Pregnanetriolone,2TMS,isomer #8C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C2863.9Semi standard non polar33892256
Pregnanetriolone,2TMS,isomer #9C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C2864.3Semi standard non polar33892256
Pregnanetriolone,3TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3096.5Semi standard non polar33892256
Pregnanetriolone,3TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C2941.9Semi standard non polar33892256
Pregnanetriolone,3TMS,isomer #3C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C2945.5Semi standard non polar33892256
Pregnanetriolone,3TMS,isomer #4C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C2894.1Semi standard non polar33892256
Pregnanetriolone,3TMS,isomer #5C[C@H](O[Si](C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C2871.5Semi standard non polar33892256
Pregnanetriolone,3TMS,isomer #6C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C2921.1Semi standard non polar33892256
Pregnanetriolone,3TMS,isomer #7C[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C2885.7Semi standard non polar33892256
Pregnanetriolone,4TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C2950.6Semi standard non polar33892256
Pregnanetriolone,4TMS,isomer #1C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C)C[C@@]21C3056.2Standard non polar33892256
Pregnanetriolone,4TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C2945.2Semi standard non polar33892256
Pregnanetriolone,4TMS,isomer #2C[C@H](O[Si](C)(C)C)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)=C[C@@]21C2978.0Standard non polar33892256
Pregnanetriolone,1TBDMS,isomer #1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3308.2Semi standard non polar33892256
Pregnanetriolone,1TBDMS,isomer #2C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3352.6Semi standard non polar33892256
Pregnanetriolone,1TBDMS,isomer #3C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3301.7Semi standard non polar33892256
Pregnanetriolone,1TBDMS,isomer #4C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3145.4Semi standard non polar33892256
Pregnanetriolone,1TBDMS,isomer #5C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3166.0Semi standard non polar33892256
Pregnanetriolone,2TBDMS,isomer #1C[C@H](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[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3611.6Semi standard non polar33892256
Pregnanetriolone,2TBDMS,isomer #2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3529.8Semi standard non polar33892256
Pregnanetriolone,2TBDMS,isomer #3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3352.4Semi standard non polar33892256
Pregnanetriolone,2TBDMS,isomer #4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3343.4Semi standard non polar33892256
Pregnanetriolone,2TBDMS,isomer #5C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3564.4Semi standard non polar33892256
Pregnanetriolone,2TBDMS,isomer #6C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3372.4Semi standard non polar33892256
Pregnanetriolone,2TBDMS,isomer #7C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3376.0Semi standard non polar33892256
Pregnanetriolone,2TBDMS,isomer #8C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3335.5Semi standard non polar33892256
Pregnanetriolone,2TBDMS,isomer #9C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3321.5Semi standard non polar33892256
Pregnanetriolone,3TBDMS,isomer #1C[C@H](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[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C3822.6Semi standard non polar33892256
Pregnanetriolone,3TBDMS,isomer #2C[C@H](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[C@@H]4C[C@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3602.6Semi standard non polar33892256
Pregnanetriolone,3TBDMS,isomer #3C[C@H](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[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3611.2Semi standard non polar33892256
Pregnanetriolone,3TBDMS,isomer #4C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3580.2Semi standard non polar33892256
Pregnanetriolone,3TBDMS,isomer #5C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3529.8Semi standard non polar33892256
Pregnanetriolone,3TBDMS,isomer #6C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3586.2Semi standard non polar33892256
Pregnanetriolone,3TBDMS,isomer #7C[C@H](O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3538.4Semi standard non polar33892256
Pregnanetriolone,4TBDMS,isomer #1C[C@H](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[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3806.8Semi standard non polar33892256
Pregnanetriolone,4TBDMS,isomer #1C[C@H](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[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C3884.7Standard non polar33892256
Pregnanetriolone,4TBDMS,isomer #2C[C@H](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[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3783.1Semi standard non polar33892256
Pregnanetriolone,4TBDMS,isomer #2C[C@H](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[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C3614.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pregnanetriolone GC-MS (Non-derivatized) - 70eV, Positivesplash10-074r-1349000000-c5de5f2b7796688751ef2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pregnanetriolone GC-MS (3 TMS) - 70eV, Positivesplash10-0udi-2221590000-90db4dbcbd3c9faa403d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pregnanetriolone 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 - Pregnanetriolone 10V, Positive-QTOFsplash10-0f89-0009000000-678c0913e41fc2dcf2f52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pregnanetriolone 20V, Positive-QTOFsplash10-0159-0039000000-d0619437c3456b1a1f412017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pregnanetriolone 40V, Positive-QTOFsplash10-0ap0-4298000000-4fd10e13feb314565a722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pregnanetriolone 10V, Negative-QTOFsplash10-0002-0009000000-238f793de88fab7f70d52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pregnanetriolone 20V, Negative-QTOFsplash10-053b-0039000000-db756e3e9cc126e683752017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pregnanetriolone 40V, Negative-QTOFsplash10-0550-0096000000-53afad53a5f5f4778b882017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pregnanetriolone 10V, Negative-QTOFsplash10-0002-0019000000-2c75cdbeee7a59d1557b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pregnanetriolone 20V, Negative-QTOFsplash10-000b-0039000000-e823529302be730044a02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pregnanetriolone 40V, Negative-QTOFsplash10-000i-0097000000-853e779825019bff52302021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pregnanetriolone 10V, Positive-QTOFsplash10-0fsi-0009000000-8a455e1c9f1ef9c642162021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pregnanetriolone 20V, Positive-QTOFsplash10-03yi-0978000000-a845c764af3584615ac42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pregnanetriolone 40V, Positive-QTOFsplash10-0002-2900000000-c38c98aa4785dba03cab2021-09-24Wishart 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 IDFDB111688
KNApSAcK IDNot Available
Chemspider ID223202
KEGG Compound IDC15368
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPregnanetriolone
METLIN IDNot Available
PubChem Compound150786
PDB IDNot Available
ChEBI ID79870
Food Biomarker OntologyNot Available
VMH IDNot Available
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.