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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:22:51 UTC
Update Date2022-03-07 02:54:29 UTC
HMDB IDHMDB0035401
Secondary Accession Numbers
  • HMDB35401
Metabolite Identification
Common NameArnidenediol
DescriptionArnidenediol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Arnidenediol.
Structure
Data?1563862714
Synonyms
ValueSource
ArnidiolHMDB
Chemical FormulaC30H50O2
Average Molecular Weight442.7168
Monoisotopic Molecular Weight442.381080844
IUPAC Name4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicene-3,8-diol
Traditional Name4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-hexadecahydropicene-3,8-diol
CAS Registry Number6750-30-7
SMILES
CC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CCC1=C
InChI Identifier
InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3
InChI KeyIOPDFSGGBHSXSV-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
  • Hydroxysteroid
  • 12-hydroxysteroid
  • Steroid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Point257 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0002 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00041 g/LALOGPS
logP5.35ALOGPS
logP6.22ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity132.42 m³·mol⁻¹ChemAxon
Polarizability54.85 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]+200.58131661259
DarkChem[M-H]-198.27631661259
DeepCCS[M+H]+217.93630932474
DeepCCS[M-H]-215.57830932474
DeepCCS[M-2H]-249.44330932474
DeepCCS[M+Na]+224.67130932474
AllCCS[M+H]+214.832859911
AllCCS[M+H-H2O]+213.132859911
AllCCS[M+NH4]+216.432859911
AllCCS[M+Na]+216.932859911
AllCCS[M-H]-209.532859911
AllCCS[M+Na-2H]-211.532859911
AllCCS[M+HCOO]-213.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ArnidenediolCC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CCC1=C2566.3Standard polar33892256
ArnidenediolCC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CCC1=C3440.3Standard non polar33892256
ArnidenediolCC1C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(C)CCC1=C3696.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Arnidenediol,1TMS,isomer #1C=C1CCC2(C)C(O)CC3(C)C(CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C3657.0Semi standard non polar33892256
Arnidenediol,1TMS,isomer #2C=C1CCC2(C)C(O[Si](C)(C)C)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C3666.4Semi standard non polar33892256
Arnidenediol,2TMS,isomer #1C=C1CCC2(C)C(O[Si](C)(C)C)CC3(C)C(CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1C3583.7Semi standard non polar33892256
Arnidenediol,1TBDMS,isomer #1C=C1CCC2(C)C(O)CC3(C)C(CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C3867.5Semi standard non polar33892256
Arnidenediol,1TBDMS,isomer #2C=C1CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C3878.8Semi standard non polar33892256
Arnidenediol,2TBDMS,isomer #1C=C1CCC2(C)C(O[Si](C)(C)C(C)(C)C)CC3(C)C(CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1C4055.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Arnidenediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-0333900000-60a2c8c7f4c23a50a47d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arnidenediol GC-MS (2 TMS) - 70eV, Positivesplash10-00di-1021190000-755241911e19c4e87b5a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arnidenediol 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 - Arnidenediol 10V, Positive-QTOFsplash10-004l-0000900000-154e214156576768c12a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arnidenediol 20V, Positive-QTOFsplash10-056r-2132900000-f6e11434f1103763acfb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arnidenediol 40V, Positive-QTOFsplash10-0pvj-6496300000-95b1bac0ddf72e5813c72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arnidenediol 10V, Negative-QTOFsplash10-0006-0000900000-26091c51f39fdbc8fce12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arnidenediol 20V, Negative-QTOFsplash10-006x-0000900000-740035f6edc349c24f422015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arnidenediol 40V, Negative-QTOFsplash10-056r-1001900000-4040ae099deffaefaf4b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arnidenediol 10V, Negative-QTOFsplash10-0006-0000900000-849799f7ece1fdb1b84b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arnidenediol 20V, Negative-QTOFsplash10-0006-0000900000-849799f7ece1fdb1b84b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arnidenediol 40V, Negative-QTOFsplash10-0006-0000900000-b0a4eda3ee742c4fb2772021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arnidenediol 10V, Positive-QTOFsplash10-0006-0001900000-f09e175092fe09ad27f22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arnidenediol 20V, Positive-QTOFsplash10-00di-0953200000-600c7fe2909bfff1158f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arnidenediol 40V, Positive-QTOFsplash10-00dr-1910000000-8dad225d54eb6bcb57ef2021-09-25Wishart 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 IDFDB014076
KNApSAcK IDC00055207
Chemspider ID498020
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound572801
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1849631
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.