Showing Compound Luteolinidin (FDB000078)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:25 UTC

Update date

2020-02-24 19:10:06 UTC

Primary ID

FDB000078

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Luteolinidin

Description

Luteolinidin belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Luteolinidin has been detected, but not quantified in, corns (Zea mays). This could make luteolinidin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Luteolinidin.

CAS Number

1154-78-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium(1+), 9ci	HMDB
5,7,3',4'-Tetrahydroxyflavylium	HMDB
Luteolidin	HMDB
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-1-benzopyrylium(1+), 9CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.043 g/L	ALOGPS
logP	2.5	ALOGPS
logP	3.33	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.58	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	94.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	82.13 m³·mol⁻¹	ChemAxon
Polarizability	27.28 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

C15H11O5

IUPAC name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

InChI Identifier

InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)/p+1

InChI Key

GDNIGMNXEKGFIP-UHFFFAOYSA-O

Isomeric SMILES

OC1=CC2=[O+]C(=CC=C2C(O)=C1)C1=CC=C(O)C(O)=C1

Average Molecular Weight

271.2448

Monoisotopic Molecular Weight

271.060648462

Classification

Description

Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Hydroxyflavonoids

Direct Parent

7-hydroxyflavonoids

Alternative Parents

Substituents

3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
1-benzopyran
Benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

anthocyanidin cation (CHEBI:6584 )
Anthocyanidins and anthocyanins (C08652 )
a small molecule (CPD-11945 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Poaceae

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
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

Type	Description	Splash Key	View
Predicted GC-MS	Luteolinidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00ec-0890000000-39a215c2e421ac366d6b	Spectrum
Predicted GC-MS	Luteolinidin, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-007c-3130940000-2337039991f5aedf3f5b	Spectrum
Predicted GC-MS	Luteolinidin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Luteolinidin, 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	splash10-00di-0090000000-4ca843fa557b4e5602f0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-0d4dc591b81def0597ae	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pxr-1590000000-529391b3d7461665724a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-cc14a178d02a4cd44172	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-d8ab9373bf4d9f8f1f1c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-3390000000-9939bf4fbca150268bca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0090000000-2639037899901ff16f82	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0090000000-34da4908e7deb405bec5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w4j-0590000000-f49ed09118da0a74f7be	2021-09-23	View Spectrum