Showing Compound (S)-Multifidol 2-[apiosyl-(1->6)-glucoside] (FDB019592)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:27 UTC

Update date

2019-11-26 03:17:40 UTC

Primary ID

FDB019592

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(S)-Multifidol 2-[apiosyl-(1->6)-glucoside]

Description

(S)-Multifidol 2-[apiosyl-(1->6)-glucoside] belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose (S)-Multifidol 2-[apiosyl-(1->6)-glucoside] has been detected, but not quantified in, fruits. This could make (S)-multifidol 2-[apiosyl-(1->6)-glucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Multifidol 2-[apiosyl-(1->6)-glucoside].

CAS Number

467437-62-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(S)-(2-Methylbutyryl)phloroglucinol 2-O-[b-D-apiofuranosyl-(1->6)-b-D-glucopyranoside]	manual
(S)-2-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone 2-O-[b-D-apiofuranosyl-(1->6)-b-D-glucopyranoside]	manual
(S)-Multifidol 2-[apiosyl-(1->6)-glucoside]	manual
(S)-Multifidol 2-O-[b-D-apiofuranosyl-(1->6)-b-D-glucopyranoside]	manual
(S)-Multifidol 2-O-[b-D-apiosyl-(1->6)-b-D-glucoside]	manual

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	8.89 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-0.59	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	115.02 m³·mol⁻¹	ChemAxon
Polarizability	49.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C22H32O13

IUPAC name

1-(2-{[6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-4,6-dihydroxyphenyl)-2-methylbutan-1-one

InChI Identifier

InChI=1S/C22H32O13/c1-3-9(2)15(26)14-11(25)4-10(24)5-12(14)34-20-18(29)17(28)16(27)13(35-20)6-32-21-19(30)22(31,7-23)8-33-21/h4-5,9,13,16-21,23-25,27-31H,3,6-8H2,1-2H3

InChI Key

MXXCYHQPSVRPOP-UHFFFAOYSA-N

Isomeric SMILES

CCC(C)C(=O)C1=C(O)C=C(O)C=C1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

Average Molecular Weight

504.4817

Monoisotopic Molecular Weight

504.18429111

Classification

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Alkyl-phenylketone
O-glycosyl compound
Disaccharide
Butyrophenone
Phenylpropane
Phenylketone
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
Resorcinol
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monocyclic benzene moiety
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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	C 52.38%; H 6.39%; O 41.23%	DFC
Melting Point	Not Available
Optical Rotation	[a]18D -60.3 (c, 0.3 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0079-6131900000-c2a41721f1ae1517e6ea	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-4531239000-1e623491b334580b9714	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TMS_3_33, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TMS_4_42, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TMS_4_48, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TMS_4_53, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TMS_4_54, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TMS_5_38, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TMS_5_43, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TMS_5_44, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TMS_5_47, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TMS_5_48, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TMS_5_50, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TBDMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TBDMS_3_26, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TBDMS_3_30, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TBDMS_3_33, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TBDMS_3_35, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TBDMS_3_36, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], TBDMS_3_55, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(S)-Multifidol 2-[apiosyl-(1->6)-glucoside], "(S)-Multifidol 2-[apiosyl-(1->6)-glucoside],3TMS,#33" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08g0-1491730000-80a6bb6c8a2261327ff2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2982100000-9a0233b7a8acc8c20e92	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-9750000000-4f66931582f86ebff64a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pi0-0692850000-94706bfdccf320e1f274	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2961400000-d17f4fbedafddbd30522	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-2930000000-f2f59f9cb157761cf07a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000190000-9b4d46633b4358184d12	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ul0-4938620000-7944d105cd1c3cd1ebee	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-6900000000-5be4596e1f79dc84e700	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0431290000-5fc4beedb68836298ae4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2319540000-b796c7f2abeb5a8da531	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1921200000-a292ebcdd5b81cd5d6a4	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39930

CRC / DFC (Dictionary of Food Compounds) ID

HRB53-I:MCK01-M

EAFUS ID

Not Available

Dr. Duke ID

Not Available

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

Not Available

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

No data available in table

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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

Showing Compound (S)-Multifidol 2-[apiosyl-(1->6)-glucoside] (FDB019592)

Structure for FDB019592 ((S)-Multifidol 2-[apiosyl-(1->6)-glucoside])