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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:02:59 UTC
Update Date2022-03-07 02:54:22 UTC
HMDB IDHMDB0035106
Secondary Accession Numbers
  • HMDB35106
Metabolite Identification
Common NamePomolic acid
DescriptionPomolic acid, also known as pomolate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Pomolic acid.
Structure
Data?1563862666
Synonyms
ValueSource
PomolateGenerator
Benthamic acidHMDB
Randialic acid aHMDB
1,10-Dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateGenerator
Chemical FormulaC30H48O4
Average Molecular Weight472.6997
Monoisotopic Molecular Weight472.355260024
IUPAC Name1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-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 Name1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry Number13849-91-7
SMILES
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O
InChI Identifier
InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)
InChI KeyZZTYPLSBNNGEIS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point301 - 303 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.004 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0021 g/LALOGPS
logP5.9ALOGPS
logP5.34ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity135.3 m³·mol⁻¹ChemAxon
Polarizability55.5 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
DarkChem[M+H]+209.74331661259
DarkChem[M-H]-201.56931661259
DeepCCS[M-2H]-249.05930932474
DeepCCS[M+Na]+224.51430932474
AllCCS[M+H]+216.032859911
AllCCS[M+H-H2O]+214.432859911
AllCCS[M+NH4]+217.532859911
AllCCS[M+Na]+217.932859911
AllCCS[M-H]-212.232859911
AllCCS[M+Na-2H]-214.432859911
AllCCS[M+HCOO]-216.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pomolic acidCC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O3188.2Standard polar33892256
Pomolic acidCC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O3628.6Standard non polar33892256
Pomolic acidCC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(O)=O3920.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pomolic acid,1TMS,isomer #1CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O3986.6Semi standard non polar33892256
Pomolic acid,1TMS,isomer #2CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C3987.0Semi standard non polar33892256
Pomolic acid,1TMS,isomer #3CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O3867.6Semi standard non polar33892256
Pomolic acid,2TMS,isomer #1CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O3846.3Semi standard non polar33892256
Pomolic acid,2TMS,isomer #2CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C3961.8Semi standard non polar33892256
Pomolic acid,2TMS,isomer #3CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C3859.3Semi standard non polar33892256
Pomolic acid,3TMS,isomer #1CC1CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C3807.6Semi standard non polar33892256
Pomolic acid,1TBDMS,isomer #1CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4206.2Semi standard non polar33892256
Pomolic acid,1TBDMS,isomer #2CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C4201.0Semi standard non polar33892256
Pomolic acid,1TBDMS,isomer #3CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O4115.3Semi standard non polar33892256
Pomolic acid,2TBDMS,isomer #1CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4306.5Semi standard non polar33892256
Pomolic acid,2TBDMS,isomer #2CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C4388.5Semi standard non polar33892256
Pomolic acid,2TBDMS,isomer #3CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C4313.8Semi standard non polar33892256
Pomolic acid,3TBDMS,isomer #1CC1CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C4461.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pomolic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-05g3-1023900000-ec2488bd1e6c14a61d982017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pomolic acid GC-MS (3 TMS) - 70eV, Positivesplash10-00di-1000039000-e0872e5672c285de673a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pomolic 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 - Pomolic acid 10V, Positive-QTOFsplash10-0a4i-0000900000-738d43fa6b71feec67b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pomolic acid 20V, Positive-QTOFsplash10-0a4r-0002900000-73aadc2bef9831426d052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pomolic acid 40V, Positive-QTOFsplash10-0a4i-4048900000-d37553d3381718cf621e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pomolic acid 10V, Negative-QTOFsplash10-00di-0000900000-bc7c8db086336ad901902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pomolic acid 20V, Negative-QTOFsplash10-0pk9-0000900000-d573ff84ae5a42b256ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pomolic acid 40V, Negative-QTOFsplash10-08fr-1001900000-b9606b3ebc40fe66bc3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pomolic acid 10V, Negative-QTOFsplash10-00di-0000900000-ce83f241675374237da42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pomolic acid 20V, Negative-QTOFsplash10-00di-0000900000-ffd60c64d92f490ed2702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pomolic acid 40V, Negative-QTOFsplash10-00xr-1002900000-20e247841da66c2bf22e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pomolic acid 10V, Positive-QTOFsplash10-00di-0000900000-711584335e0e1ccf3ae02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pomolic acid 20V, Positive-QTOFsplash10-00di-0488900000-ded26202adc5d200417b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pomolic acid 40V, Positive-QTOFsplash10-05cr-6609100000-b34c09430be735c6025e2021-09-24Wishart 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 IDFDB013736
KNApSAcK IDC00031074
Chemspider ID3063683
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3838010
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1847691
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.