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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:01:05 UTC
Update Date2022-03-07 02:55:52 UTC
HMDB IDHMDB0038683
Secondary Accession Numbers
  • HMDB38683
Metabolite Identification
Common Name19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid
Description19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Based on a literature review very few articles have been published on 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid.
Structure
Thumb
Synonyms
ValueSource
19a-19-Hydroxy-3,11-dioxo-12-ursen-28-OateGenerator
19a-19-Hydroxy-3,11-dioxo-12-ursen-28-Oic acidGenerator
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-OateGenerator
19Α-19-hydroxy-3,11-dioxo-12-ursen-28-OateGenerator
19Α-19-hydroxy-3,11-dioxo-12-ursen-28-Oic acidGenerator
(1R,2R,4AR,6BS,12as)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateHMDB
Chemical FormulaC29H42O5
Average Molecular Weight470.6408
Monoisotopic Molecular Weight470.303224454
IUPAC Name(2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name(2R,4aR,6bS,12aS)-1-hydroxy-1,2,6b,9,9,12a-hexamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a,11,12,12b,14b-dodecahydro-2H-picene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC[C@@]2(CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O)C(O)=O
InChI Identifier
InChI=1S/C29H42O5/c1-16-7-13-29(24(32)33)14-8-18-17(22(29)28(16,6)34)15-19(30)23-26(18,4)11-9-20-25(2,3)21(31)10-12-27(20,23)5/h15-16,18,20,22-23,34H,7-14H2,1-6H3,(H,32,33)/t16-,18?,20?,22?,23?,26+,27+,28-,29+/m1/s1
InChI KeyLEDUTIHVUWXGHW-FNJHRCSHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • Tertiary alcohol
  • Cyclic alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point285 - 287 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.003 g/LALOGPS
logP4.37ALOGPS
logP5.04ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.46ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity130.65 m³·mol⁻¹ChemAxon
Polarizability53.07 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-242.41830932474
DeepCCS[M+Na]+217.84130932474
AllCCS[M+H]+211.332859911
AllCCS[M+H-H2O]+209.632859911
AllCCS[M+NH4]+212.932859911
AllCCS[M+Na]+213.432859911
AllCCS[M-H]-213.232859911
AllCCS[M+Na-2H]-215.032859911
AllCCS[M+HCOO]-217.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acidC[C@@H]1CC[C@@]2(CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O)C(O)=O4028.6Standard polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acidC[C@@H]1CC[C@@]2(CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O)C(O)=O3484.9Standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acidC[C@@H]1CC[C@@]2(CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O)C(O)=O4063.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #1C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C4038.4Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #2C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O3948.2Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #3C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O3972.3Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TMS,isomer #4C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O4037.6Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #1C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C3939.1Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #2C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C3913.3Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #3C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C3957.7Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #4C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O3850.5Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #5C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O3898.2Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TMS,isomer #6C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O3793.6Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #1C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C3812.6Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #1C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C3832.6Standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #2C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C3858.2Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #2C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C3726.0Standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #3C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C3710.2Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #3C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C3758.3Standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #4C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O3697.2Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TMS,isomer #4C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O3730.6Standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,4TMS,isomer #1C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C3639.6Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,4TMS,isomer #1C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C)CCC3C(=CC(O[Si](C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C3758.3Standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #1C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C4241.3Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #2C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O4188.6Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #3C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O4197.8Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,1TBDMS,isomer #4C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O4251.4Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #1C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C4389.8Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #2C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C4330.4Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #3C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C4407.3Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #4C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O4295.8Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #5C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O4370.9Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,2TBDMS,isomer #6C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O4237.2Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #1C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C4430.9Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #1C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C4560.3Standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #2C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C4515.4Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #2C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(=O)C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@@]34C)C2C1(C)O[Si](C)(C)C(C)(C)C4332.2Standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #3C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C4319.9Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #3C[C@@H]1CC[C@]2(C(=O)O)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O[Si](C)(C)C(C)(C)C4343.5Standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #4C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O4331.5Semi standard non polar33892256
19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid,3TBDMS,isomer #4C[C@@H]1CC[C@]2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3C(=CC(O[Si](C)(C)C(C)(C)C)=C4[C@@]3(C)CCC3C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CC[C@]43C)C2C1(C)O4316.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-059g-3153900000-72f62a169650037abe9c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid GC-MS (2 TMS) - 70eV, Positivesplash10-0f72-1210292000-2508854cf048805969232017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 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 - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 10V, Positive-QTOFsplash10-0udi-0000900000-90e9c87426fdf4760f4e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 20V, Positive-QTOFsplash10-0zi9-0002900000-f4f462df0e24a743011a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 40V, Positive-QTOFsplash10-056r-3217900000-2a4f711ed27d6fce39a02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 10V, Negative-QTOFsplash10-014i-0000900000-d21e0a7f5a2a494f86922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 20V, Negative-QTOFsplash10-0kxr-0000900000-736be1f989219c5d856e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 40V, Negative-QTOFsplash10-0pb9-2001900000-dc1ff53df0f49eea19472017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 10V, Positive-QTOFsplash10-0fk9-0000900000-97a22fc8069d5eaa11cc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 20V, Positive-QTOFsplash10-0a4i-0002900000-d09503e6ec8561eba2732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 40V, Positive-QTOFsplash10-05gi-7219100000-db515ad02bd8cb8ad99f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 10V, Negative-QTOFsplash10-014i-0000900000-80daa39ed61599c500282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 20V, Negative-QTOFsplash10-014i-0000900000-44b4331ec158109070a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 19alpha-19-Hydroxy-3,11-dioxo-12-ursen-28-oic acid 40V, Negative-QTOFsplash10-0aor-0000900000-ea3ae5c06c356df42c5f2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB018087
KNApSAcK IDNot Available
Chemspider ID35014633
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .