Record Information
Version1.0
Creation date2010-04-08 22:06:37 UTC
Update date2019-11-26 03:00:28 UTC
Primary IDFDB005293
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePL
DescriptionPl, also known as ddaxhpp-ii, is a member of the class of compounds known as macrolides and analogues. Macrolides and analogues are organic compounds containing a lactone ring of at least twelve members. Pl is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pl can be found in cucumber, which makes pl a potential biomarker for the consumption of this food product. PL, P.L., Pl, or .pl may refer to: .
CAS Number18378-89-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.32 g/LALOGPS
logP1.74ALOGPS
logP1.94ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)11.7ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area151.98 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity141.07 m³·mol⁻¹ChemAxon
Polarizability58.08 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC28H46O10
IUPAC name(11E,13E)-6-[(4-acetyl-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-7-ethyl-4,10-dihydroxy-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-2-one
InChI IdentifierInChI=1S/C28H46O10/c1-7-20-13-16(2)21(30)12-10-8-9-11-17(3)36-23(32)14-22(31)25(35-6)24(20)38-27-26(33)28(34,19(5)29)15-18(4)37-27/h8-10,12,16-18,20-22,24-27,30-31,33-34H,7,11,13-15H2,1-6H3/b9-8+,12-10+
InChI KeyIZFPDEQYDFAJRK-CDKJVOIVSA-N
Isomeric SMILESCCC1CC(C)C(O)\C=C\C=C\CC(C)OC(=O)CC(O)C(OC)C1OC1OC(C)CC(O)(C1O)C(C)=O
Average Molecular Weight542.6588
Monoisotopic Molecular Weight542.309097692
Classification
Description Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides and analogues
Alternative Parents
Substituents
  • Macrolide
  • Oxane
  • Alpha-hydroxy ketone
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Lactone
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uml-0009170000-36e3614c78cdb02529492016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uk9-2119000000-ace259c5f6eb6878110b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9112000000-1c038046ba83fafd8e3e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2606690000-712e6a9dc29e9f4d90472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uxu-5309320000-6a81d4b7423225f0ae162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mp-9135000000-6ccd4e4f439f51f237bd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056u-0103390000-0e122b89ef3410a0f7b72021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0309050000-3c8d1d808de984b6cbef2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-1109000000-9020a973801f2330805a2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0002490000-3dddb06ca304cb63830e2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0904140000-f34fd98ff7ca26053c602021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fe0-1609020000-0f1e503a3f1b6032810e2021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC00018
Pubchem Compound ID5385029
Pubchem Substance IDNot Available
ChEBI ID18405
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDPL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDPL
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
CucumberExpected but not quantifiedNot AvailableDUKE
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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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).