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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:58:49 UTC
Update Date2022-03-07 02:53:38 UTC
HMDB IDHMDB0033267
Secondary Accession Numbers
  • HMDB33267
Metabolite Identification
Common NameBisnorbadioquinone A
DescriptionBisnorbadioquinone A belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Bisnorbadioquinone A.
Structure
Data?1563862378
Synonyms
ValueSource
2-[(2Z)-4-{8-[(5E)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-5,6-dioxo-5,6-dihydronaphthalen-2-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetateHMDB
Chemical FormulaC34H18O14
Average Molecular Weight650.4983
Monoisotopic Molecular Weight650.069655284
IUPAC Name2-[(2E)-4-{7-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-3,4-dioxo-3,4-dihydronaphthalen-1-yl}-3-hydroxy-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
Traditional Name[(2E)-4-{7-[(5Z)-5-[carboxy(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-3,4-dioxonaphthalen-1-yl}-3-hydroxy-5-oxofuran-2-ylidene](4-hydroxyphenyl)acetic acid
CAS Registry Number90295-70-8
SMILES
OC(=O)C(=C1/OC(=O)C(=C1O)C1=CC2=C(C=C1)C(=O)C(=O)C=C2C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C34H18O14/c35-16-6-1-13(2-7-16)23(31(41)42)29-27(39)22(33(45)47-29)15-5-10-18-19(11-15)20(12-21(37)26(18)38)25-28(40)30(48-34(25)46)24(32(43)44)14-3-8-17(36)9-4-14/h1-12,35-36,39-40H,(H,41,42)(H,43,44)/b29-23-,30-24+
InChI KeyDPDCZWLANAIGKX-UEUMJKGWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Tetracarboxylic acid or derivatives
  • Naphthoquinone
  • Aromatic monoterpenoid
  • Bicyclic monoterpenoid
  • Monoterpenoid
  • Naphthalene
  • Aryl ketone
  • Quinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • 2-furanone
  • Benzenoid
  • Enol ester
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Dihydrofuran
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Ketone
  • Cyclic ketone
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Carboxylic acid
  • Enol
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0028 g/LALOGPS
logP2.56ALOGPS
logP3ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)2.23ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area242.26 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity165.5 m³·mol⁻¹ChemAxon
Polarizability61.72 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+245.61430932474
DeepCCS[M-H]-243.71930932474
DeepCCS[M-2H]-277.71730932474
DeepCCS[M+Na]+251.70230932474
AllCCS[M+H]+251.232859911
AllCCS[M+H-H2O]+249.832859911
AllCCS[M+NH4]+252.432859911
AllCCS[M+Na]+252.732859911
AllCCS[M-H]-248.032859911
AllCCS[M+Na-2H]-250.732859911
AllCCS[M+HCOO]-253.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bisnorbadioquinone AOC(=O)C(=C1/OC(=O)C(=C1O)C1=CC2=C(C=C1)C(=O)C(=O)C=C2C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C18069.7Standard polar33892256
Bisnorbadioquinone AOC(=O)C(=C1/OC(=O)C(=C1O)C1=CC2=C(C=C1)C(=O)C(=O)C=C2C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C13800.7Standard non polar33892256
Bisnorbadioquinone AOC(=O)C(=C1/OC(=O)C(=C1O)C1=CC2=C(C=C1)C(=O)C(=O)C=C2C1=C(O)\C(OC1=O)=C(/C(O)=O)C1=CC=C(O)C=C1)\C1=CC=C(O)C=C16288.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bisnorbadioquinone A,1TMS,isomer #1C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C15770.5Semi standard non polar33892256
Bisnorbadioquinone A,1TMS,isomer #2C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C15773.3Semi standard non polar33892256
Bisnorbadioquinone A,1TMS,isomer #3C[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C15783.6Semi standard non polar33892256
Bisnorbadioquinone A,1TMS,isomer #4C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C15778.2Semi standard non polar33892256
Bisnorbadioquinone A,1TMS,isomer #5C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC(=O)C(=O)C4=CC=C(C5=C(O)/C(=C(/C(=O)O)C6=CC=C(O)C=C6)OC5=O)C=C34)=C2O)C=C15894.5Semi standard non polar33892256
Bisnorbadioquinone A,1TMS,isomer #6C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC=C4C(=O)C(=O)C=C(C5=C(O)/C(=C(\C(=O)O)C6=CC=C(O)C=C6)OC5=O)C4=C3)=C2O)C=C15888.5Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #1C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C15676.8Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #10C[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C15760.5Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #11C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O[Si](C)(C)C)C1=CC=C(O)C=C15685.3Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #12C[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C15759.5Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #13C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C15749.9Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #14C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O[Si](C)(C)C)C=C15750.4Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #15C[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC=C4C(=O)C(=O)C=C(C5=C(O)/C(=C(\C(=O)O)C6=CC=C(O[Si](C)(C)C)C=C6)OC5=O)C4=C3)=C2O)C=C15845.6Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #2C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O[Si](C)(C)C)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C15649.2Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #3C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C15742.1Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #4C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C15667.5Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #5C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C15742.8Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #6C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C15694.2Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #7C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O[Si](C)(C)C)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C15667.2Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #8C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C15750.6Semi standard non polar33892256
Bisnorbadioquinone A,2TMS,isomer #9C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C15749.7Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #1C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O[Si](C)(C)C)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C15610.1Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #10C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C15658.3Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #11C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O[Si](C)(C)C)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O[Si](C)(C)C)C1=CC=C(O)C=C15622.1Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #12C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C15673.7Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #13C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C15674.0Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #14C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O[Si](C)(C)C)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C15656.2Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #15C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O[Si](C)(C)C)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O[Si](C)(C)C)C=C15660.2Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #16C[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C15745.8Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #17C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)=C1O[Si](C)(C)C)C1=CC=C(O)C=C15674.9Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #18C[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O[Si](C)(C)C)C=C15751.6Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #19C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C15673.6Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #2C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C15663.5Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #20C[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O[Si](C)(C)C)C=C15740.0Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #3C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C15620.5Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #4C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C15667.4Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #5C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O[Si](C)(C)C)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C15647.8Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #6C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O[Si](C)(C)C)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C15598.6Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #7C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O[Si](C)(C)C)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C15647.4Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #8C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C)C1=CC=C(O)C=C15659.7Semi standard non polar33892256
Bisnorbadioquinone A,3TMS,isomer #9C[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O[Si](C)(C)C)C=C15732.0Semi standard non polar33892256
Bisnorbadioquinone A,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C16005.7Semi standard non polar33892256
Bisnorbadioquinone A,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C16050.5Semi standard non polar33892256
Bisnorbadioquinone A,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C16060.8Semi standard non polar33892256
Bisnorbadioquinone A,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C16011.5Semi standard non polar33892256
Bisnorbadioquinone A,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2\OC(=O)C(C3=CC(=O)C(=O)C4=CC=C(C5=C(O)/C(=C(/C(=O)O)C6=CC=C(O)C=C6)OC5=O)C=C34)=C2O)C=C16090.4Semi standard non polar33892256
Bisnorbadioquinone A,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC=C4C(=O)C(=O)C=C(C5=C(O)/C(=C(\C(=O)O)C6=CC=C(O)C=C6)OC5=O)C4=C3)=C2O)C=C16086.6Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C16184.1Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O)C=C16231.5Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C16190.2Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1=C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)C(=O)O/C1=C(/C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C16230.0Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C16199.8Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C16202.2Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OC1=CC=C(/C(C(=O)O)=C2/OC(=O)C(C3=CC=C4C(=O)C(=O)C=C(C5=C(O)/C(=C(\C(=O)O)C6=CC=C(O[Si](C)(C)C(C)(C)C)C=C6)OC5=O)C4=C3)=C2O)C=C16277.3Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O[Si](C)(C)C(C)(C)C)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C16142.5Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O)C=C16195.6Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C16176.6Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)/C(=C1\OC(=O)C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C16197.3Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O[Si](C)(C)C(C)(C)C)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C16222.8Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)/C(=C1/OC(=O)C(C2=CC(=O)C(=O)C3=CC=C(C4=C(O[Si](C)(C)C(C)(C)C)/C(=C(/C(=O)O)C5=CC=C(O)C=C5)OC4=O)C=C23)=C1O)C1=CC=C(O)C=C16169.9Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O[Si](C)(C)C(C)(C)C)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O)C=C16223.4Semi standard non polar33892256
Bisnorbadioquinone A,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C3C(=O)C(=O)C=C(C4=C(O)/C(=C(\C(=O)O)C5=CC=C(O)C=C5)OC4=O)C3=C2)C(=O)O/C1=C(\C(=O)O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C16222.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bc-0020905000-ef3327564f215b3e41232017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bisnorbadioquinone A GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 10V, Positive-QTOFsplash10-0zfr-0100019000-4cf3f9ac34a8bc81635e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 20V, Positive-QTOFsplash10-0a4i-0001059000-15469fa05ec795319ec52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 40V, Positive-QTOFsplash10-004i-0920151000-691a09202ddf754893bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 10V, Negative-QTOFsplash10-0a4j-0000019000-de03bc5d503f25cfa5f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 20V, Negative-QTOFsplash10-0a4i-0110198000-f7bfd4b23b23838331122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 40V, Negative-QTOFsplash10-0bw9-0902271000-ba62879bd41cd6affe632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 10V, Positive-QTOFsplash10-001i-0000009000-800a9586241adc1c0a802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 20V, Positive-QTOFsplash10-052r-0400090000-6b2507a88b3581431c062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 40V, Positive-QTOFsplash10-0600-0905563000-3d15c7fec7e865ff9a892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 10V, Negative-QTOFsplash10-0bt9-0000079000-4180c94e9eb5a3d47b642021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 20V, Negative-QTOFsplash10-0a4j-0000049000-977308f8cab4ce409f842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bisnorbadioquinone A 40V, Negative-QTOFsplash10-06wa-0200290000-efda7fffa49830e707f22021-09-23Wishart 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 IDFDB011290
KNApSAcK IDC00055304
Chemspider ID30776990
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751403
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.