Back to Compounds

Showing Compound alpha-Crocetin glucosyl ester (FDB018630)

Record Information
Version1.0
Creation date2010-04-08 22:13:50 UTC
Update date2019-11-26 03:16:25 UTC
Primary IDFDB018630
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Crocetin glucosyl ester
Descriptionalpha-Crocetin glucosyl ester belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on alpha-Crocetin glucosyl ester.
CAS Number58050-17-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP3.37ALOGPS
logP2.37ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity136.23 m³·mol⁻¹ChemAxon
Polarizability54.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC26H34O9
IUPAC name(2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12,14-heptaenoic acid
InChI IdentifierInChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10-,18-13-,19-14+
InChI KeyZVGODNZUEWDIPM-VOQICLRJSA-N
Isomeric SMILESC\C(\C=C\C=C(\C)C(O)=O)=C/C=C/C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O
Average Molecular Weight490.5428
Monoisotopic Molecular Weight490.220282686
Classification
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Saccharolipid
  • Long-chain fatty acid
  • Hexose monosaccharide
  • Branched fatty acid
  • Fatty acid ester
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Methyl-branched fatty acid
  • Sugar acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Unsaturated fatty acid
  • Monosaccharide
  • Oxane
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Crocetin glucosyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kmi-8631900000-31310282ac4a595dceaeSpectrum
Predicted GC-MSalpha-Crocetin glucosyl ester, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01b9-3953028000-e977962399366c1d5a7cSpectrum
Predicted GC-MSalpha-Crocetin glucosyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03fr-1469500000-e9ff9b210c22d9bcf4722016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-1393100000-6f071a6c811992866ba22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-3590000000-a69613f28f112ec6726c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0570-1219600000-a47b9f28bb088562eb9b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00c0-5579400000-c0db609677f1dde225df2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05c6-9134000000-71e33c7566b7f3d385a72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01pa-0642900000-ce1b76d15536039b781f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ov-0112900000-c42c2ba852f7005b066b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02vr-1093200000-aaf344774a0b6aebe6182021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0007-0686900000-33e611b1beb0545d17aa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lu-1191000000-2564a7db47f869ab7bef2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-1920000000-f52b0ccbc2c14a6e5c912021-09-22View 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 IDHMDB39120
CRC / DFC (Dictionary of Food Compounds) IDJQK77-A:LLZ62-C
EAFUS IDNot Available
Dr. Duke IDCROCETIN-MONO-(BETA-D-GLUCOSYL)-ESTER|CROCETIN-BETA-D-GLUCOSIDE
BIGG IDNot Available
KNApSAcK IDC00023155
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.