Showing Compound Sudachiin B (FDB018589)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:48 UTC

Update date

2019-11-26 03:16:22 UTC

Primary ID

FDB018589

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sudachiin B

Description

Sudachiin B belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Sudachiin B has been detected, but not quantified in, citrus. This could make sudachiin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Sudachiin B.

CAS Number

98891-96-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
5,7,4'-Trihydroxy-6,8,3'-trimethoxyflavone 4'-[6''-(3-hydroxy-3-methylglutaryl)glucoside]	HMDB
Sudachiin B	db_source
{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoic acid	Generator

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	1.32	ALOGPS
logP	-0.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	6.63	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	246.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	155.26 m³·mol⁻¹	ChemAxon
Polarizability	64.31 Å³	ChemAxon
Number of Rings	4	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

C30H34O17

IUPAC name

{6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl}methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

InChI Identifier

InChI=1S/C30H34O17/c1-30(39,11-43-12-31)9-19(33)44-10-18-21(34)23(36)24(37)29(47-18)46-15-6-5-13(7-17(15)40-2)16-8-14(32)20-22(35)27(41-3)25(38)28(42-4)26(20)45-16/h5-8,12,18,21,23-24,29,34-39H,9-11H2,1-4H3

InChI Key

PXSCZWOHLUQPMV-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(OC2OC(COC(=O)CC(C)(O)COC=O)C(O)C(O)C2O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(O)C(OC)=C2O1

Average Molecular Weight

666.5808

Monoisotopic Molecular Weight

666.179599662

Classification

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-4p-o-glycoside
Flavonoid o-glycoside
3p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Saccharolipid
Flavone
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Fatty acid ester
Alkyl aryl ether
Pyranone
Oxane
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Ether
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Organooxygen compound
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

Show entries

Search:

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 54.06%; H 5.14%; O 40.80%	DFC
Melting Point	Mp 190-192°	DFC
Optical Rotation	[a]D -82.1 (MeOH aq.)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sudachiin B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-5342319000-b00df23329d654fb1470	Spectrum
Predicted GC-MS	Sudachiin B, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_3_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_3_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Sudachiin B, TMS_3_3, 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	splash10-03dj-0408029000-8b9185fb9d44cbeefb59	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2309000000-f14b049b17d130dc091e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dj-0319001000-b9b071d1c52ae304aa5f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0hfx-1902002000-39a80e7622c3c16c7f64	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06r6-2906011000-160d273cf082c4b103e0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-2519000000-3b57b3a554a1f045ac07	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000009000-64e48093b0aecd888e4f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000009000-5e2e89b77a6b1d03c2c8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0292-0250934000-334bc6cede011218a4b8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-bc98793c03f31e725a64	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000009000-bc98793c03f31e725a64	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03xr-0091416000-3c4d47fe2ca620a8de05	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

HMDB39087

CRC / DFC (Dictionary of Food Compounds) ID

KQW03-U:LLS61-S

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00004447

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

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

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 Sudachiin B (FDB018589)

Structure for FDB018589 (Sudachiin B)