Bovine Metabolome Database: Showing metabocard for Hesperetin 7-neohesperidoside (BMDB0109657)

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Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-05-05 15:49:17 UTC

Update Date

2020-05-06 23:01:50 UTC

BMDB ID

BMDB0109657

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hesperetin 7-neohesperidoside

Description

Hesperetin 7-neohesperidoside belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms. Based on a literature review very few articles have been published on Hesperetin 7-neohesperidoside.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hesperetin 7-O-neohesperidoside	HMDB
Neohesperidin	HMDB

Chemical Formula

C₂₈H₃₄O₁₅

Average Molecular Weight

610.5606

Monoisotopic Molecular Weight

610.189770418

IUPAC Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3

InChI Key

ARGKVCXINMKCAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Cyclobutane lignans

Sub Class

Not Available

Direct Parent

Cyclobutane lignans

Alternative Parents

Substituents

Cyclobutane lignan skeleton
Dibenzylbutane lignan skeleton
Stilbene
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.27	ALOGPS
logP	-0.31	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.77 m³·mol⁻¹	ChemAxon
Polarizability	60.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014j-0930000000-e06187b94b91bece73eb	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014j-0930000000-e06187b94b91bece73eb	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0595-7211090000-ad27da094f49ce125ea4	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0lk9-9311018000-7c8542e0ec6068c1b53e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0a4i-0000009000-22f8094c7ada8928b694	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0a4i-0003009000-68522ebdb396405fee53	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0a4i-0000009000-04cc3791b0a80ce12a35	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-TOF , negative	splash10-0udi-0009001000-a784d35122c71c756b90	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-0000009000-f7ccd876e0275858b784	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0009000000-19148a209130a5aa898c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0439501000-9b8f76f75a3bb45c3794	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0w29-0961000000-70b0466bf27ab8ba5460	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0009000000-8d4547c9300481f47b64	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0w29-0961000000-f28f6c5de90993cbc017	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-0000009000-3c9b3e61420c62c3ef5e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-0000009000-5389085d4e4a4c938832	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0009000000-560c9f79f2b1714bb14a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Negative	splash10-0pb9-0006009000-84cd0bf5ac7208a8b6db	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0439501000-3bd1a33265783be93f7b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0w29-0960000000-a8efbff7c5c9972af64c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0pb9-0017009000-97193b5009abc913a2dc	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0pb9-0017009000-de07800bc91724543b91	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0pb9-0006009000-de6a04d7ce700b9463a8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udj-0337932000-4f816481d88bc4dc284a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-0469400000-61a492d660c6ac50cab2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-1945000000-a59da63ead1fe0951214	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0r01-4639756000-940018a6761f4084c98a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w2a-2947520000-9e4e51caf6c79a3d2ddc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9757000000-cad4fecc590b2576b2fb	View in MoNA
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Liver

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details