Record Information
Version1.0
Creation date2010-04-08 22:13:46 UTC
Update date2018-05-29 01:37:13 UTC
Primary IDFDB018519
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl apo-6'-lycopenate
DescriptionMethyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate, also known as methyl 6'-apo-9'z-lycopen-6'-Oate, 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 Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate.
CAS Number22255-21-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.00053 g/LALOGPS
logP8.12ALOGPS
logP8.92ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity165.81 m³·mol⁻¹ChemAxon
Polarizability61.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC33H44O2
IUPAC namemethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate
InChI IdentifierInChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3/b10-9+,19-12+,20-14+,23-13+,26-25+,28-16+,29-17+,30-21+,31-22+,32-24+
InChI KeySLFLEAITCHGGJK-VCZKBJCCSA-N
Isomeric SMILESCOC(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C
Average Molecular Weight472.7013
Monoisotopic Molecular Weight472.334130652
Classification
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
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMethyl 6'-apo-9'Z-lycopen-6'-oate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-3101900000-4f4598327f4525ece35fSpectrum
Predicted GC-MSMethyl 6'-apo-9'Z-lycopen-6'-oate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006y-0213900000-40378f2a40df95c6514a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-0749200000-1a562a489d05915d10032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6t-3229200000-f9007fc06a1983a5d42e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000900000-b95948f09b053455c2dc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-1000900000-c85355b900795fffd8182016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-6111900000-c67a8e0ce7f6d1274e242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0124900000-ee0e535c60eee82646432021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05g0-4139800000-41198e0a2d0691fadd0c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0c0r-1009100000-e1aca8eae66ebeb214042021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fe3-1107900000-c5221ad4cf9c5fdfd1502021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-1109200000-ccaf03546ac7da834a452021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01po-9755200000-2de1d222e04da0212a762021-09-24View 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 IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDLLH87-B:LLH88-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00023106
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
No data available in table
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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