Back to Compounds

Showing Compound (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin (FDB018559)

Record Information
Version1.0
Creation date2010-04-08 22:13:47 UTC
Update date2019-11-26 03:16:19 UTC
Primary IDFDB018559
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin
Description(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on (R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin.
CAS Number142628-36-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0003 g/LALOGPS
logP6.94ALOGPS
logP8.1ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)9.12ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area111.52 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity184.21 m³·mol⁻¹ChemAxon
Polarizability73.01 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC38H46O8
IUPAC name(6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxo-2H-chromen-7-yl)oxy]oct-6-en-3-yl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-hydroxyphenyl)prop-2-enoate
InChI IdentifierInChI=1S/C38H46O8/c1-26(2)8-7-9-27(3)20-22-43-31-15-11-29(33(39)24-31)13-18-37(41)46-35(38(5,6)42)17-10-28(4)21-23-44-32-16-12-30-14-19-36(40)45-34(30)25-32/h8,11-16,18-21,24-25,35,39,42H,7,9-10,17,22-23H2,1-6H3/b18-13+,27-20+,28-21+
InChI KeyGHUBHRMKAZWBIH-IPXVTYHMSA-N
Isomeric SMILESCC(C)=CCC\C(C)=C\COC1=CC=C(\C=C\C(=O)OC(CC\C(C)=C\COC2=CC=C3C=CC(=O)OC3=C2)C(C)(C)O)C(O)=C1
Average Molecular Weight630.767
Monoisotopic Molecular Weight630.319268448
Classification
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Cinnamic acid or derivatives
  • Hydroxycinnamic acid
  • Hydroxycinnamic acid or derivatives
  • Cinnamic acid ester
  • Coumarin
  • Aromatic monoterpenoid
  • Benzopyran
  • Bicyclic monoterpenoid
  • Monoterpenoid
  • 1-benzopyran
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Enoate ester
  • Heteroaromatic compound
  • Tertiary alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Lactone
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0aor-9361022000-e737e9607c1737f23372Spectrum
Predicted GC-MS(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin, "(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-06sj-0493327000-669269a170b25a6617692016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n1-2894201000-d2ca98dbc40894ae66572016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-4942020000-d751b7f9e46de2b772812016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0636319000-d706a7768a1cc8e681cb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0923201000-ae3c4e4b52557e68e1f02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0901000000-2e287cf83c508e21ca882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0602809000-f66f19d7022d5fe9e3982021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03fr-0912100000-7c0ba206b33415dac7c62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03e9-0900000000-7f6e7e52662cb38530952021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02cs-3876519000-db54e00ec11515a3fe4e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-d0c5b57dc931f696cfdf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07c6-9410000000-a2f8a33d6686077a6b352021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39061
CRC / DFC (Dictionary of Food Compounds) IDHGJ58-C:LLP19-W
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00019931
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference