Np mrd loader

Record Information
Version2.0
Created at2022-03-17 21:10:22 UTC
Updated at2022-03-17 21:10:23 UTC
NP-MRD IDNP0049306
Secondary Accession NumbersNone
Natural Product Identification
Common 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. Alpha-Crocetin glucosyl ester is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, alpha-Crocetin glucosyl ester has been detected, but not quantified in, herbs and spices and saffrons. This could make alpha-crocetin glucosyl ester a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
a-Crocetin glucosyl esterGenerator
Α-crocetin glucosyl esterGenerator
8,8'-Diapo-psi,psi-carotenedioic acid mono-beta-D-glucopyranosyl esterHMDB
Crocetin glucosyl esterHMDB
(2Z,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-heptaenoateGenerator
Chemical FormulaC26H34O9
Average Mass490.5428 Da
Monoisotopic Mass490.22028 Da
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
Traditional 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
CAS Registry Number58050-17-2
SMILES
C\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
InChI Identifier
InChI=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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Crocus sativusFooDB
Chemical Taxonomy
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
HMDB IDHMDB0039120
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB018630
KNApSAcK IDC00023155
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752552
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References