Showing Compound PL (FDB005293)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:37 UTC

Update date

2019-11-26 03:00:28 UTC

Primary ID

FDB005293

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Description

Pl, 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 Number

18378-89-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
5-O-(4',6'-Dideoxy-3'-C-acetyl-beta-D-xylohexopyranosyl)platenolide-II	MeSH
Bulk-forming laxative	biospider
C:formula capsules	biospider
C:formula powder	biospider
Cigno liquid spray	biospider
Cigno-Tincture Dps 1x	biospider
Ddah-PL-II	biospider
DDAXHPP-II	MeSH
DDH-PL-II	biospider
Easy Lax Pwr 480mg	biospider

Showing 1 to 10 of 72 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.94	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	141.07 m³·mol⁻¹	ChemAxon
Polarizability	58.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C28H46O10

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 Identifier

InChI=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 Key

IZFPDEQYDFAJRK-CDKJVOIVSA-N

Isomeric SMILES

CCC1CC(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 Weight

542.6588

Monoisotopic Molecular Weight

542.309097692

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides 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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uml-0009170000-36e3614c78cdb0252949	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-2119000000-ace259c5f6eb6878110b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfu-9112000000-1c038046ba83fafd8e3e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2606690000-712e6a9dc29e9f4d9047	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxu-5309320000-6a81d4b7423225f0ae16	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mp-9135000000-6ccd4e4f439f51f237bd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056u-0103390000-0e122b89ef3410a0f7b7	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0309050000-3c8d1d808de984b6cbef	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0019-1109000000-9020a973801f2330805a	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0002490000-3dddb06ca304cb63830e	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0904140000-f34fd98ff7ca26053c60	2021-10-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fe0-1609020000-0f1e503a3f1b6032810e	2021-10-21	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C00018

Pubchem Compound ID

5385029

Pubchem Substance ID

Not Available

ChEBI ID

18405

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Cucumber	Expected but not quantified	Not Available	DUKE

Showing 1 to 1 of 1 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound PL (FDB005293)

Structure for FDB005293 (PL)