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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:48 UTC
Update Date2022-03-07 02:49:14 UTC
HMDB IDHMDB0002336
Secondary Accession Numbers
  • HMDB02336
Metabolite Identification
Common NameBiflorin
DescriptionBiflorin is an o-naphthoquinone isolated from Capraria biflora L. (Scrophulariaceae, a perennial shrub widely distributed in several countries of tropical America). Biflorin has cytotoxic and antioxidant potential, strongly inhibiting the growth of five tested tumor cell lines, especially the skin, breast and colon cancer cells with IC50 of 0.40, 0.43 and 0.88 micro/ml for B16, MCF-7 and HCT-8, respectively, while the antioxidant activity was assayed against autoxidation of oleic acid in a water/alcohol system. (PMID: 16042338 ).
Structure
Data?1582752244
Synonyms
ValueSource
6beta-C-Glucopyranosyl-5,7-dihydroxy-2-methylchromoneHMDB
6,9-Dimethyl-3-(4-methyl-3-pentenyl)naphtho(1,8-BC)pyran-7,8-dioneHMDB
Chemical FormulaC16H18O9
Average Molecular Weight354.3087
Monoisotopic Molecular Weight354.095082174
IUPAC Name5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
Traditional Namebiflorin
CAS Registry Number89701-85-9
SMILES
CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O1
InChI Identifier
InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1
InChI KeyXTZWWMZDVUKEDJ-SPEJKDPOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • Hexose monosaccharide
  • C-glycosyl compound
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Benzenoid
  • Pyran
  • Monosaccharide
  • Oxane
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Oxacycle
  • Dialkyl ether
  • Ether
  • Organoheterocyclic compound
  • Polyol
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point688.10 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility50580 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.760 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility13.1 g/LALOGPS
logP-0.72ALOGPS
logP-0.84ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)6.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity84.19 m³·mol⁻¹ChemAxon
Polarizability33.17 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+181.29830932474
DeepCCS[M-H]-178.90330932474
DeepCCS[M-2H]-211.93630932474
DeepCCS[M+Na]+187.21130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BiflorinCC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O14446.4Standard polar33892256
BiflorinCC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O12971.5Standard non polar33892256
BiflorinCC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O13288.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Biflorin,1TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O13179.1Semi standard non polar33892256
Biflorin,1TMS,isomer #2CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O13118.9Semi standard non polar33892256
Biflorin,1TMS,isomer #3CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(O)C=C2O13122.9Semi standard non polar33892256
Biflorin,1TMS,isomer #4CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O)C=C2O13124.2Semi standard non polar33892256
Biflorin,1TMS,isomer #5CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13095.5Semi standard non polar33892256
Biflorin,1TMS,isomer #6CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13187.5Semi standard non polar33892256
Biflorin,2TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O13065.5Semi standard non polar33892256
Biflorin,2TMS,isomer #10CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O)C=C2O13051.0Semi standard non polar33892256
Biflorin,2TMS,isomer #11CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13040.2Semi standard non polar33892256
Biflorin,2TMS,isomer #12CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13099.5Semi standard non polar33892256
Biflorin,2TMS,isomer #13CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13035.6Semi standard non polar33892256
Biflorin,2TMS,isomer #14CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13112.3Semi standard non polar33892256
Biflorin,2TMS,isomer #15CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13095.4Semi standard non polar33892256
Biflorin,2TMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(O)C=C2O13068.7Semi standard non polar33892256
Biflorin,2TMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O)C=C2O13085.6Semi standard non polar33892256
Biflorin,2TMS,isomer #4CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13067.1Semi standard non polar33892256
Biflorin,2TMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13174.0Semi standard non polar33892256
Biflorin,2TMS,isomer #6CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(O)C=C2O13058.5Semi standard non polar33892256
Biflorin,2TMS,isomer #7CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O)C=C2O13045.8Semi standard non polar33892256
Biflorin,2TMS,isomer #8CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13025.2Semi standard non polar33892256
Biflorin,2TMS,isomer #9CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13103.8Semi standard non polar33892256
Biflorin,3TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(O)C=C2O13017.4Semi standard non polar33892256
Biflorin,3TMS,isomer #10CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13098.0Semi standard non polar33892256
Biflorin,3TMS,isomer #11CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O)C=C2O13025.4Semi standard non polar33892256
Biflorin,3TMS,isomer #12CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13025.5Semi standard non polar33892256
Biflorin,3TMS,isomer #13CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13059.3Semi standard non polar33892256
Biflorin,3TMS,isomer #14CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13012.5Semi standard non polar33892256
Biflorin,3TMS,isomer #15CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13066.3Semi standard non polar33892256
Biflorin,3TMS,isomer #16CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13054.1Semi standard non polar33892256
Biflorin,3TMS,isomer #17CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13043.2Semi standard non polar33892256
Biflorin,3TMS,isomer #18CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13096.5Semi standard non polar33892256
Biflorin,3TMS,isomer #19CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13091.0Semi standard non polar33892256
Biflorin,3TMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O)C=C2O13025.8Semi standard non polar33892256
Biflorin,3TMS,isomer #20CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13087.4Semi standard non polar33892256
Biflorin,3TMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13019.7Semi standard non polar33892256
Biflorin,3TMS,isomer #4CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13077.8Semi standard non polar33892256
Biflorin,3TMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O)C=C2O13041.9Semi standard non polar33892256
Biflorin,3TMS,isomer #6CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13043.0Semi standard non polar33892256
Biflorin,3TMS,isomer #7CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13101.2Semi standard non polar33892256
Biflorin,3TMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13051.4Semi standard non polar33892256
Biflorin,3TMS,isomer #9CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13117.1Semi standard non polar33892256
Biflorin,4TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O)C=C2O13036.0Semi standard non polar33892256
Biflorin,4TMS,isomer #10CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13107.8Semi standard non polar33892256
Biflorin,4TMS,isomer #11CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13041.1Semi standard non polar33892256
Biflorin,4TMS,isomer #12CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13066.9Semi standard non polar33892256
Biflorin,4TMS,isomer #13CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13067.9Semi standard non polar33892256
Biflorin,4TMS,isomer #14CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13061.3Semi standard non polar33892256
Biflorin,4TMS,isomer #15CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13092.0Semi standard non polar33892256
Biflorin,4TMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13037.8Semi standard non polar33892256
Biflorin,4TMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13068.2Semi standard non polar33892256
Biflorin,4TMS,isomer #4CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13033.5Semi standard non polar33892256
Biflorin,4TMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13080.3Semi standard non polar33892256
Biflorin,4TMS,isomer #6CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13070.2Semi standard non polar33892256
Biflorin,4TMS,isomer #7CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13061.0Semi standard non polar33892256
Biflorin,4TMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13099.2Semi standard non polar33892256
Biflorin,4TMS,isomer #9CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13096.1Semi standard non polar33892256
Biflorin,5TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O)C=C2O13051.1Semi standard non polar33892256
Biflorin,5TMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(O[Si](C)(C)C)C=C2O13081.2Semi standard non polar33892256
Biflorin,5TMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13076.9Semi standard non polar33892256
Biflorin,5TMS,isomer #4CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13072.3Semi standard non polar33892256
Biflorin,5TMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13101.8Semi standard non polar33892256
Biflorin,5TMS,isomer #6CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13076.0Semi standard non polar33892256
Biflorin,6TMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C2O13095.2Semi standard non polar33892256
Biflorin,1TBDMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O13422.2Semi standard non polar33892256
Biflorin,1TBDMS,isomer #2CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O13381.5Semi standard non polar33892256
Biflorin,1TBDMS,isomer #3CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C(O)C=C2O13365.4Semi standard non polar33892256
Biflorin,1TBDMS,isomer #4CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O)C=C2O13374.0Semi standard non polar33892256
Biflorin,1TBDMS,isomer #5CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13348.6Semi standard non polar33892256
Biflorin,1TBDMS,isomer #6CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13426.9Semi standard non polar33892256
Biflorin,2TBDMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2O13567.9Semi standard non polar33892256
Biflorin,2TBDMS,isomer #10CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O)C=C2O13539.6Semi standard non polar33892256
Biflorin,2TBDMS,isomer #11CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13533.6Semi standard non polar33892256
Biflorin,2TBDMS,isomer #12CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13596.2Semi standard non polar33892256
Biflorin,2TBDMS,isomer #13CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13535.6Semi standard non polar33892256
Biflorin,2TBDMS,isomer #14CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13607.1Semi standard non polar33892256
Biflorin,2TBDMS,isomer #15CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O13589.8Semi standard non polar33892256
Biflorin,2TBDMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C(O)C=C2O13579.1Semi standard non polar33892256
Biflorin,2TBDMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O)C=C2O13588.9Semi standard non polar33892256
Biflorin,2TBDMS,isomer #4CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13571.4Semi standard non polar33892256
Biflorin,2TBDMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13662.4Semi standard non polar33892256
Biflorin,2TBDMS,isomer #6CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C(O)C=C2O13564.8Semi standard non polar33892256
Biflorin,2TBDMS,isomer #7CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O)C=C2O13544.1Semi standard non polar33892256
Biflorin,2TBDMS,isomer #8CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13537.9Semi standard non polar33892256
Biflorin,2TBDMS,isomer #9CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13601.9Semi standard non polar33892256
Biflorin,3TBDMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C(O)C=C2O13748.2Semi standard non polar33892256
Biflorin,3TBDMS,isomer #10CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O13834.1Semi standard non polar33892256
Biflorin,3TBDMS,isomer #11CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O)C=C2O13763.6Semi standard non polar33892256
Biflorin,3TBDMS,isomer #12CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13766.8Semi standard non polar33892256
Biflorin,3TBDMS,isomer #13CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13801.1Semi standard non polar33892256
Biflorin,3TBDMS,isomer #14CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13747.7Semi standard non polar33892256
Biflorin,3TBDMS,isomer #15CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13803.7Semi standard non polar33892256
Biflorin,3TBDMS,isomer #16CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O13796.3Semi standard non polar33892256
Biflorin,3TBDMS,isomer #17CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13753.5Semi standard non polar33892256
Biflorin,3TBDMS,isomer #18CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13800.3Semi standard non polar33892256
Biflorin,3TBDMS,isomer #19CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O13803.0Semi standard non polar33892256
Biflorin,3TBDMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O)C=C2O13753.9Semi standard non polar33892256
Biflorin,3TBDMS,isomer #20CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O13800.9Semi standard non polar33892256
Biflorin,3TBDMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13744.2Semi standard non polar33892256
Biflorin,3TBDMS,isomer #4CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13816.8Semi standard non polar33892256
Biflorin,3TBDMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O)C=C2O13760.7Semi standard non polar33892256
Biflorin,3TBDMS,isomer #6CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13769.8Semi standard non polar33892256
Biflorin,3TBDMS,isomer #7CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13840.1Semi standard non polar33892256
Biflorin,3TBDMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13765.4Semi standard non polar33892256
Biflorin,3TBDMS,isomer #9CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13856.2Semi standard non polar33892256
Biflorin,4TBDMS,isomer #1CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O)C=C2O13916.3Semi standard non polar33892256
Biflorin,4TBDMS,isomer #10CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O13994.1Semi standard non polar33892256
Biflorin,4TBDMS,isomer #11CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13955.7Semi standard non polar33892256
Biflorin,4TBDMS,isomer #12CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13990.2Semi standard non polar33892256
Biflorin,4TBDMS,isomer #13CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O13991.5Semi standard non polar33892256
Biflorin,4TBDMS,isomer #14CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O13981.8Semi standard non polar33892256
Biflorin,4TBDMS,isomer #15CC1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O13996.0Semi standard non polar33892256
Biflorin,4TBDMS,isomer #2CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13918.4Semi standard non polar33892256
Biflorin,4TBDMS,isomer #3CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13972.0Semi standard non polar33892256
Biflorin,4TBDMS,isomer #4CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13914.1Semi standard non polar33892256
Biflorin,4TBDMS,isomer #5CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13990.0Semi standard non polar33892256
Biflorin,4TBDMS,isomer #6CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O13977.6Semi standard non polar33892256
Biflorin,4TBDMS,isomer #7CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O)C=C2O13925.8Semi standard non polar33892256
Biflorin,4TBDMS,isomer #8CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(O[Si](C)(C)C(C)(C)C)C=C2O13992.5Semi standard non polar33892256
Biflorin,4TBDMS,isomer #9CC1=CC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C([C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C2O13993.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Biflorin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kmi-3192000000-e33e8f253345c2343a742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Biflorin GC-MS (4 TMS) - 70eV, Positivesplash10-004i-1419677000-b4a1b6c9dc61bf5c2ab82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Biflorin GC-MS (TBDMS_3_8) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Biflorin GC-MS (TBDMS_4_4) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Biflorin GC-MS (TBDMS_4_7) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Biflorin GC-MS (TBDMS_4_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Biflorin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Biflorin GC-MS ("Biflorin,3TBDMS,#8" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 10V, Positive-QTOFsplash10-0a4r-0009000000-7c5bdd4b83da338563e52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 20V, Positive-QTOFsplash10-052r-2339000000-efa2aee989a1b303bd5d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 40V, Positive-QTOFsplash10-1003-3491000000-bcec539929c90bbb1f982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 10V, Negative-QTOFsplash10-0udi-0119000000-b4342b47a45b898abb772017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 20V, Negative-QTOFsplash10-0fdx-7698000000-8e6d1ffb6b7a82e1ff5a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 40V, Negative-QTOFsplash10-0006-9871000000-9f847b72eada14bbedeb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 10V, Positive-QTOFsplash10-0a4i-0009000000-fa0d0cea9f3a0dddc0922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 20V, Positive-QTOFsplash10-0a4r-0493000000-d885fa6857eddd99f2dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 40V, Positive-QTOFsplash10-0a4i-2190000000-5a9f5c000a1a6f5d8a6d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 10V, Negative-QTOFsplash10-0udi-0097000000-9bf75d857b266986f6292021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 20V, Negative-QTOFsplash10-0k96-1392000000-8519fc20d910122e985d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Biflorin 40V, Negative-QTOFsplash10-0a4l-9761000000-be06594f51c9e872150d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB001390
KNApSAcK IDC00002417
Chemspider ID390528
KEGG Compound IDC08996
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441959
PDB IDNot Available
ChEBI ID563990
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1681211
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Vasconcellos MC, Montenegro RC, Militao GC, Fonseca AM, Pessoa OD, Lemos TL, Pessoa C, Moraes MO, Costa-Lotufo LV: Bioactivity of biflorin, a typical o-naphthoquinone isolated from Capraria biflora L. Z Naturforsch C. 2005 May-Jun;60(5-6):394-8. [PubMed:16042338 ]