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Showing Compound Pteroside P (FDB015524)

Record Information
Version1.0
Creation date2010-04-08 22:11:53 UTC
Update date2019-11-26 03:11:45 UTC
Primary IDFDB015524
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePteroside P
DescriptionPteroside P belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Pteroside P has been detected, but not quantified in, green vegetables and root vegetables. This could make pteroside p a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pteroside P.
CAS Number54854-88-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.63 g/LALOGPS
logP-0.33ALOGPS
logP-0.12ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity100.14 m³·mol⁻¹ChemAxon
Polarizability41.9 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC20H28O8
IUPAC name5-(hydroxymethyl)-2,7-dimethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one
InChI IdentifierInChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3
InChI KeyMTMPFCKKJBWSKK-UHFFFAOYSA-N
Isomeric SMILESCC1CC2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(CO)=C2
Average Molecular Weight396.4315
Monoisotopic Molecular Weight396.178417872
Classification
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • Hexose monosaccharide
  • Indanone
  • O-glycosyl compound
  • Indane
  • Aryl ketone
  • Aryl alkyl ketone
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Ketone
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Aromatic alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPteroside P, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05dr-8339000000-c6feea8c904861eb6decSpectrum
Predicted GC-MSPteroside P, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0g4i-1231129000-8b5d8986b7ddb9b34c93Spectrum
Predicted GC-MSPteroside P, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0129000000-57c627790962bb92125d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02t9-0796000000-bce49034044e6044ba7d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tm-9865000000-5babfd6f97d14d610db12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-1249000000-558e371414a5475ecd692016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-4934000000-850caa99f4e7e7825b522016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9230000000-ce90f6a4fad0d300471d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-0459000000-649ae85f178309224e852021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014s-0594000000-cb360c1ab10dd2c574242021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014s-2690000000-26294840446583a6ac712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-0019000000-acef7d9f1dd823500b732021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ldm-7296000000-86cd855886e913159be22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059f-9624000000-4b796907fb5daa34914c2021-09-22View Spectrum
NMRNot Available
ChemSpider ID26503196
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID53462478
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36608
CRC / DFC (Dictionary of Food Compounds) IDKCZ10-P:KCZ12-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00021510
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