Showing Compound (10S,11R)-Pterosin C 4-glucoside (FDB018125)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:31 UTC

Update date

2019-11-26 03:15:44 UTC

Primary ID

FDB018125

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(10S,11R)-Pterosin C 4-glucoside

Description

(10S,11R)-Pterosin C 4-glucoside 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 (10S,11R)-Pterosin C 4-glucoside has been detected, but not quantified in, green vegetables and root vegetables. This could make (10S,11R)-pterosin C 4-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (10S,11R)-Pterosin C 4-glucoside.

CAS Number

71-30-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.97 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	0.082	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.73 m³·mol⁻¹	ChemAxon
Polarizability	41.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H28O8

IUPAC name

3-hydroxy-2,5,7-trimethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one

InChI Identifier

InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3

InChI Key

VKDMMOFAMUXTQZ-UHFFFAOYSA-N

Isomeric SMILES

CC1C(O)C2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(C)=C2

Average Molecular Weight

396.4315

Monoisotopic Molecular Weight

396.178417872

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-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
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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 60.59%; H 7.12%; O 32.29%	DFC
Melting Point	Mp 174-176°	DFC
Optical Rotation	[a]D -46.6	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(10S,11R)-Pterosin C 4-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05di-7329000000-9ae93d13e67509af4145	Spectrum
Predicted GC-MS	(10S,11R)-Pterosin C 4-glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01di-1272039000-27e26824817ad2cdbb5b	Spectrum
Predicted GC-MS	(10S,11R)-Pterosin C 4-glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	(10S,11R)-Pterosin C 4-glucoside, non-derivatized, 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	splash10-004j-0229000000-817c2479b57df5718abb	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0594000000-93f74f23033d87e16072	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02td-8984000000-357502c477f26f0c5439	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0229000000-817c2479b57df5718abb	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0594000000-93f74f23033d87e16072	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-02td-8984000000-357502c477f26f0c5439	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-1349000000-425f1257eb3b0f7c6a59	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-5943000000-b8e2b603ed0fa0f19ae0	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9230000000-2fa1e40dfef35184aa3c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-1349000000-425f1257eb3b0f7c6a59	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-5943000000-b8e2b603ed0fa0f19ae0	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9230000000-2fa1e40dfef35184aa3c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-0159000000-8b726dd66d95cf939fed	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-1194000000-97bdcf926f78f378bc45	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2290000000-dce1579a16bb648c60b0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0019000000-3a1e2842befdbff8faf9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-4095000000-0253d039c86bbafe980c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9123000000-a236a125e9c0159bbcb5	2021-09-24	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

HMDB38717

CRC / DFC (Dictionary of Food Compounds) ID

CNC75-Q:LFW25-O

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

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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 (10S,11R)-Pterosin C 4-glucoside (FDB018125)

Structure for FDB018125 ((10S,11R)-Pterosin C 4-glucoside)