AFCDB: Phaseoloside E (FDB018988)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:04 UTC

Update date

2019-11-26 03:16:58 UTC

Primary ID

FDB018988

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Phaseoloside E

Description

Isolated from Phaseolus vulgaris (kidney bean). Phaseoloside E is found in pulses, yellow wax bean, and green bean.

CAS Number

30915-09-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Not Available

Chemical Formula

C77H124O41

IUPAC name

InChI Identifier

InChI=1S/C77H124O41/c1-27-39(84)43(88)49(94)64(105-27)104-25-35-42(87)45(90)62(118-68-52(97)47(92)57(33(22-80)108-68)113-66-51(96)46(91)56(32(21-79)107-66)112-65-50(95)44(89)41(86)31(20-78)106-65)71(110-35)114-58-34(23-81)109-67(53(98)48(58)93)117-61-40(85)30(83)24-103-70(61)115-59-54(99)60(63(101)102)116-69(55(59)100)111-38-12-13-74(5)36(75(38,6)26-82)11-14-77(8)37(74)10-9-28-29-19-72(2,3)15-16-73(29,4)17-18-76(28,77)7/h9-10,17-18,27-62,64-71,78-100H,11-16,19-26H2,1-8H3,(H,101,102)

InChI Key

PZPHULADDDWLGC-UHFFFAOYSA-N

Isomeric SMILES

CC1OC(OCC2OC(OC3C(O)C(O)C(OC4C(O)C(O)COC4OC4C(O)C(OC5CCC6(C)C(CCC7(C)C6C=CC6C8CC(C)(C)CCC8(C)C=CC76C)C5(C)CO)OC(C4O)C(O)=O)OC3CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O

Average Molecular Weight

1705.7839

Monoisotopic Molecular Weight

1704.76180347

Classification

Not classified

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Plant:

Fabaceae

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 54.22%; H 7.33%; O 38.46%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-0022549310-0c810d2b28b5001a88db	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00r7-0021936411-a373c3a3f30df6756d44	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0297-0122926302-ef80407248ad128d61ae	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2201439311-cb36da6994f29e079010	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2411639212-7f9a10aba1447900b23b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05p9-1512935202-3e5643eb0f08522fa7ed	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0101034900-05c5ba78096060992771	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udl-4100067911-9ef16e1f1f1155a8ef06	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f8a-4300079801-b762799f2daafeb20935	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4s-0303056900-8c2bace2d352a2ed1441	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aos-0913246600-e3e2d777a0f320af64b7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052s-2900000200-50521f361ff0acd2cbe7	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

6093231

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39411

CRC / DFC (Dictionary of Food Compounds) ID

LNN94-T:LNN97-W

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

Food	Content Range	Average	Reference
Food			Reference

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

Phaseoloside E (FDB018988)

Structure for FDB018988 (Phaseoloside E)