Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:04:10 UTC
Update Date2022-03-07 02:56:37 UTC
HMDB IDHMDB0040513
Secondary Accession Numbers
  • HMDB40513
Metabolite Identification
Common Name2,3-Dehydrosilybin
Description2,3-Dehydrosilybin belongs to the class of organic compounds known as flavonolignans. These are non-conventional lignans that derived from flavonoids. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to the B-ring of the 2-phenylchromene moiety. 2,3-Dehydrosilybin has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, green vegetables, and robusta coffees (Coffea canephora). This could make 2,3-dehydrosilybin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2,3-Dehydrosilybin.
Structure
Data?1563863558
Synonyms
ValueSource
DehydrosilybinChEMBL, HMDB
23-DehydrosilybinChEMBL, HMDB
Hepa-merz silMeSH, HMDB
HepatosMeSH, HMDB
LagosaMeSH, HMDB
DurasilymarinMeSH, HMDB
HeplantMeSH, HMDB
Legalon forteMeSH, HMDB
SilibinMeSH, HMDB
SilibininMeSH, HMDB
SilybininMeSH, HMDB
SilybinMeSH, HMDB
Alepa-forteMeSH, HMDB
ArdeyhepanMeSH, HMDB
CefasilymarinMeSH, HMDB
HepaBeschMeSH, HMDB
Hepar-pascMeSH, HMDB
HeparsyxMeSH, HMDB
Hepa-logesMeSH, HMDB
Silybin bMeSH
2,3-DehydrosilybinMeSH
Silybin aMeSH
Hepar pascMeSH
Silibinin aMeSH
2,3 DehydrosilybinMeSH
Alepa forteMeSH
Hepa merz silMeSH
Hepa logesMeSH
Silibinin bMeSH
Chemical FormulaC25H20O10
Average Molecular Weight480.4203
Monoisotopic Molecular Weight480.10564686
IUPAC Name3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one
Traditional Name3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
CAS Registry Number25166-14-7
SMILES
COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI Identifier
InChI=1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3
InChI KeyBVKQRAYKLBRNIK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonolignans. These are non-conventional lignans that derived from flavonoids. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to the B-ring of the 2-phenylchromene moiety.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassFlavonolignans
Sub ClassNot Available
Direct ParentFlavonolignans
Alternative Parents
Substituents
  • Flavonolignan
  • 3-hydroxyflavone
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavone
  • Hydroxyflavonoid
  • 2-phenylbenzo-1,4-dioxane
  • Phenylbenzodioxane
  • Chromone
  • Benzo-1,4-dioxane
  • Benzodioxane
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Phenol
  • Pyranone
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Para-dioxin
  • Pyran
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Heteroaromatic compound
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Ether
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point254 - 255 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility45.29 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP2.8ALOGPS
logP2.97ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)6.44ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity122.55 m³·mol⁻¹ChemAxon
Polarizability47.84 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+202.74430932474
DeepCCS[M-H]-200.34930932474
DeepCCS[M-2H]-233.23330932474
DeepCCS[M+Na]+208.65730932474
AllCCS[M+H]+211.932859911
AllCCS[M+H-H2O]+209.632859911
AllCCS[M+NH4]+213.932859911
AllCCS[M+Na]+214.532859911
AllCCS[M-H]-207.532859911
AllCCS[M+Na-2H]-207.532859911
AllCCS[M+HCOO]-207.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3-DehydrosilybinCOC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O15979.8Standard polar33892256
2,3-DehydrosilybinCOC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O14144.4Standard non polar33892256
2,3-DehydrosilybinCOC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O14809.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,3-Dehydrosilybin,1TMS,isomer #1COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C4672.9Semi standard non polar33892256
2,3-Dehydrosilybin,1TMS,isomer #2COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O4682.2Semi standard non polar33892256
2,3-Dehydrosilybin,1TMS,isomer #3COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O4653.6Semi standard non polar33892256
2,3-Dehydrosilybin,1TMS,isomer #4COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O4673.2Semi standard non polar33892256
2,3-Dehydrosilybin,1TMS,isomer #5COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O4716.8Semi standard non polar33892256
2,3-Dehydrosilybin,2TMS,isomer #1COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C4539.9Semi standard non polar33892256
2,3-Dehydrosilybin,2TMS,isomer #10COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O4580.0Semi standard non polar33892256
2,3-Dehydrosilybin,2TMS,isomer #2COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C4512.2Semi standard non polar33892256
2,3-Dehydrosilybin,2TMS,isomer #3COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C4500.3Semi standard non polar33892256
2,3-Dehydrosilybin,2TMS,isomer #4COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4515.2Semi standard non polar33892256
2,3-Dehydrosilybin,2TMS,isomer #5COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O4520.7Semi standard non polar33892256
2,3-Dehydrosilybin,2TMS,isomer #6COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O4492.4Semi standard non polar33892256
2,3-Dehydrosilybin,2TMS,isomer #7COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O4459.4Semi standard non polar33892256
2,3-Dehydrosilybin,2TMS,isomer #8COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O4525.2Semi standard non polar33892256
2,3-Dehydrosilybin,2TMS,isomer #9COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O4512.6Semi standard non polar33892256
2,3-Dehydrosilybin,3TMS,isomer #1COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C4454.6Semi standard non polar33892256
2,3-Dehydrosilybin,3TMS,isomer #10COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O4442.6Semi standard non polar33892256
2,3-Dehydrosilybin,3TMS,isomer #2COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C4383.7Semi standard non polar33892256
2,3-Dehydrosilybin,3TMS,isomer #3COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4353.6Semi standard non polar33892256
2,3-Dehydrosilybin,3TMS,isomer #4COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C4359.8Semi standard non polar33892256
2,3-Dehydrosilybin,3TMS,isomer #5COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4319.4Semi standard non polar33892256
2,3-Dehydrosilybin,3TMS,isomer #6COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4331.1Semi standard non polar33892256
2,3-Dehydrosilybin,3TMS,isomer #7COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O4360.2Semi standard non polar33892256
2,3-Dehydrosilybin,3TMS,isomer #8COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O4298.7Semi standard non polar33892256
2,3-Dehydrosilybin,3TMS,isomer #9COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O4286.1Semi standard non polar33892256
2,3-Dehydrosilybin,4TMS,isomer #1COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C4359.3Semi standard non polar33892256
2,3-Dehydrosilybin,4TMS,isomer #2COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4272.4Semi standard non polar33892256
2,3-Dehydrosilybin,4TMS,isomer #3COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4217.6Semi standard non polar33892256
2,3-Dehydrosilybin,4TMS,isomer #4COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4200.8Semi standard non polar33892256
2,3-Dehydrosilybin,4TMS,isomer #5COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O4249.7Semi standard non polar33892256
2,3-Dehydrosilybin,5TMS,isomer #1COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C)C(=O)C5=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4202.5Semi standard non polar33892256
2,3-Dehydrosilybin,1TBDMS,isomer #1COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C(C)(C)C4957.5Semi standard non polar33892256
2,3-Dehydrosilybin,1TBDMS,isomer #2COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C(C)(C)C)=CC=C1O4972.6Semi standard non polar33892256
2,3-Dehydrosilybin,1TBDMS,isomer #3COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O4943.4Semi standard non polar33892256
2,3-Dehydrosilybin,1TBDMS,isomer #4COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O4957.8Semi standard non polar33892256
2,3-Dehydrosilybin,1TBDMS,isomer #5COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O4985.0Semi standard non polar33892256
2,3-Dehydrosilybin,2TBDMS,isomer #1COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C(C)(C)C5110.9Semi standard non polar33892256
2,3-Dehydrosilybin,2TBDMS,isomer #10COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O5117.5Semi standard non polar33892256
2,3-Dehydrosilybin,2TBDMS,isomer #2COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C(C)(C)C5079.9Semi standard non polar33892256
2,3-Dehydrosilybin,2TBDMS,isomer #3COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C(C)(C)C5056.1Semi standard non polar33892256
2,3-Dehydrosilybin,2TBDMS,isomer #4COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C5063.0Semi standard non polar33892256
2,3-Dehydrosilybin,2TBDMS,isomer #5COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C(C)(C)C)=CC=C1O5078.7Semi standard non polar33892256
2,3-Dehydrosilybin,2TBDMS,isomer #6COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C(C)(C)C)=CC=C1O5045.1Semi standard non polar33892256
2,3-Dehydrosilybin,2TBDMS,isomer #7COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C(C)(C)C)=CC=C1O5007.6Semi standard non polar33892256
2,3-Dehydrosilybin,2TBDMS,isomer #8COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O5071.6Semi standard non polar33892256
2,3-Dehydrosilybin,2TBDMS,isomer #9COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O5065.1Semi standard non polar33892256
2,3-Dehydrosilybin,3TBDMS,isomer #1COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C(C)(C)C5232.3Semi standard non polar33892256
2,3-Dehydrosilybin,3TBDMS,isomer #10COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O5168.7Semi standard non polar33892256
2,3-Dehydrosilybin,3TBDMS,isomer #2COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C(C)(C)C5157.6Semi standard non polar33892256
2,3-Dehydrosilybin,3TBDMS,isomer #3COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C5151.3Semi standard non polar33892256
2,3-Dehydrosilybin,3TBDMS,isomer #4COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO)=CC=C1O[Si](C)(C)C(C)(C)C5141.6Semi standard non polar33892256
2,3-Dehydrosilybin,3TBDMS,isomer #5COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C5112.3Semi standard non polar33892256
2,3-Dehydrosilybin,3TBDMS,isomer #6COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C5069.5Semi standard non polar33892256
2,3-Dehydrosilybin,3TBDMS,isomer #7COC1=CC(C2OC3=CC(C4=C(O)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C(C)(C)C)=CC=C1O5165.7Semi standard non polar33892256
2,3-Dehydrosilybin,3TBDMS,isomer #8COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=CC=C3OC2CO[Si](C)(C)C(C)(C)C)=CC=C1O5052.1Semi standard non polar33892256
2,3-Dehydrosilybin,3TBDMS,isomer #9COC1=CC(C2OC3=CC(C4=C(O[Si](C)(C)C(C)(C)C)C(=O)C5=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C5O4)=CC=C3OC2CO[Si](C)(C)C(C)(C)C)=CC=C1O5041.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dehydrosilybin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uds-0500900000-56c1ffdd487032e6550d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dehydrosilybin GC-MS (3 TMS) - 70eV, Positivesplash10-001i-0000009000-7578df2242c1dfa9bfd42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dehydrosilybin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 10V, Positive-QTOFsplash10-001i-0120900000-de60f08d2a03d1a527cd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 20V, Positive-QTOFsplash10-000i-0210900000-ff9d1c5d560f401da1c52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 40V, Positive-QTOFsplash10-0uy0-0950100000-4effdc8a32bf2e4e1e532015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 10V, Negative-QTOFsplash10-004i-0000900000-e6f80131ca3aa2d3119b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 20V, Negative-QTOFsplash10-01t9-0210900000-e3ed41ab7917edead8502015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 40V, Negative-QTOFsplash10-001i-2890200000-2e4a737ea62863bdea052015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 10V, Negative-QTOFsplash10-004i-0000900000-f2c2d8b84dce71fc94862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 20V, Negative-QTOFsplash10-004i-0500900000-74cd390bce1dd7dabf642021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 40V, Negative-QTOFsplash10-0uy0-2923500000-1bed6f66ddab2b045fa32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 10V, Positive-QTOFsplash10-001i-0000900000-3724d7f1c090543b5c7e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 20V, Positive-QTOFsplash10-001i-0000900000-448dd11750c5e850cab62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3-Dehydrosilybin 40V, Positive-QTOFsplash10-0uyi-2910200000-24cf0a0fe0c4d789d0822021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020279
KNApSAcK IDC00054112
Chemspider ID4578204
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5467200
PDB IDNot Available
ChEBI ID172705
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1884031
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .