Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:50:40 UTC
Update Date2022-03-07 02:56:55 UTC
HMDB IDHMDB0041181
Secondary Accession Numbers
  • HMDB41181
Metabolite Identification
Common NameHericene C
DescriptionHericene C belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on Hericene C.
Structure
Data?1563863634
Synonyms
ValueSource
Steric acid ester OF 4(3',7'-dimethyl-2',6'-octadienyl)-2-formyl-3-hydroxyl-5-methoxylbenzyl alcoholHMDB
[4-(3,7-Dimethylocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl octadecanoic acidGenerator
Chemical FormulaC37H60O5
Average Molecular Weight584.8693
Monoisotopic Molecular Weight584.44407503
IUPAC Name{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate
Traditional Name{4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl octadecanoate
CAS Registry Number157207-56-2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O
InChI Identifier
InChI=1S/C37H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-36(39)42-29-32-27-35(41-5)33(37(40)34(32)28-38)26-25-31(4)23-21-22-30(2)3/h22,25,27-28,40H,6-21,23-24,26,29H2,1-5H3/b31-25+
InChI KeyMUPDKCFZUFURPT-QCKNELIISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Methoxyphenol
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • Hydroxybenzaldehyde
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Benzaldehyde
  • Anisole
  • Methoxybenzene
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Aryl-aldehyde
  • Fatty acid ester
  • Alkyl aryl ether
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organooxygen compound
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2.2e-10 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.6e-05 g/LALOGPS
logP9.52ALOGPS
logP12.31ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)8ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity178.74 m³·mol⁻¹ChemAxon
Polarizability74.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
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]+248.18331661259
DarkChem[M-H]-247.46131661259
DeepCCS[M+H]+241.77330932474
DeepCCS[M-H]-239.37730932474
DeepCCS[M-2H]-272.2630932474
DeepCCS[M+Na]+247.93630932474
AllCCS[M+H]+244.632859911
AllCCS[M+H-H2O]+243.832859911
AllCCS[M+NH4]+245.332859911
AllCCS[M+Na]+245.532859911
AllCCS[M-H]-229.032859911
AllCCS[M+Na-2H]-234.432859911
AllCCS[M+HCOO]-240.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hericene CCCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O4763.5Standard polar33892256
Hericene CCCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O4021.4Standard non polar33892256
Hericene CCCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1C=O4416.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hericene C,1TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CCC=C(C)C)C(O[Si](C)(C)C)=C1C=O4291.3Semi standard non polar33892256
Hericene C,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OCC1=CC(OC)=C(C/C=C(\C)CCC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C=O4524.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hericene C GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gb9-9584070000-e627f7375be789b76a902017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hericene C GC-MS (1 TMS) - 70eV, Positivesplash10-00y3-9254044000-e77c6beadc36a6f964ba2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hericene C GC-MS ("Hericene C,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hericene C GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 10V, Positive-QTOFsplash10-0fri-0143190000-3278464eb4fd036089c02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 20V, Positive-QTOFsplash10-0lki-4973240000-44f6640c9e42262c2f562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 40V, Positive-QTOFsplash10-0690-9351240000-f557b214f0a7af36a03e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 10V, Negative-QTOFsplash10-00lr-0061090000-ba066e3e09255b3426672017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 20V, Negative-QTOFsplash10-0159-0091030000-c1f11347bcd6535e4d252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 40V, Negative-QTOFsplash10-015c-2093000000-3b0a31b2eb9926c7f90d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 10V, Positive-QTOFsplash10-0f79-2435090000-0945e7db1d620b24228e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 20V, Positive-QTOFsplash10-0fc0-4923000000-9c40f49aa971aa42be772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 40V, Positive-QTOFsplash10-0frx-3931000000-f9b7a80be52a352c47222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 10V, Negative-QTOFsplash10-001i-0091060000-3cd080f1ce74bb6ed68c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 20V, Negative-QTOFsplash10-008i-0291010000-e8733b9355078f79cca82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hericene C 40V, Negative-QTOFsplash10-0ab9-0190010000-84beaf1ab79b43e761ad2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB021077
KNApSAcK IDC00023974
Chemspider ID28534152
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92035057
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1890251
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.