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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:04 UTC
Update Date2022-03-07 02:52:05 UTC
HMDB IDHMDB0029235
Secondary Accession Numbers
  • HMDB29235
Metabolite Identification
Common NameMulberrofuran P
DescriptionMulberrofuran P belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on Mulberrofuran P.
Structure
Data?1582753390
SynonymsNot Available
Chemical FormulaC34H22O9
Average Molecular Weight574.5331
Monoisotopic Molecular Weight574.126382302
IUPAC Name1-(2,4-dihydroxyphenyl)-17-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,10,15-triol
Traditional Name1-(2,4-dihydroxyphenyl)-17-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0^{3,8}.0^{9,21}.0^{14,19}]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,10,15-triol
CAS Registry Number101365-02-0
SMILES
CC1=C(O)C2=C3C(=C1)C1=C(O)C=C(C=C1OC3(OC1=C2C=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC2=C(O1)C(O)=CC=C2
InChI Identifier
InChI=1S/C34H22O9/c1-15-9-21-29-25(39)10-17(26-11-16-3-2-4-23(37)33(16)41-26)12-28(29)43-34(22-8-6-18(35)13-24(22)38)31(21)30(32(15)40)20-7-5-19(36)14-27(20)42-34/h2-14,35-40H,1H3
InChI KeyFWGPZPDSNMFTHJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Dibenzopyran
  • Benzopyran
  • 2-benzopyran
  • 1-benzopyran
  • Benzofuran
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Ketal
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility3.0e-05 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.077 g/LALOGPS
logP4.92ALOGPS
logP7.24ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)7.84ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area152.98 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity156.08 m³·mol⁻¹ChemAxon
Polarizability60.19 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+228.9831661259
DarkChem[M-H]-228.27431661259
DeepCCS[M+H]+219.5830932474
DeepCCS[M-H]-217.6530932474
DeepCCS[M-2H]-250.89130932474
DeepCCS[M+Na]+225.32130932474
AllCCS[M+H]+239.732859911
AllCCS[M+H-H2O]+238.032859911
AllCCS[M+NH4]+241.332859911
AllCCS[M+Na]+241.832859911
AllCCS[M-H]-202.432859911
AllCCS[M+Na-2H]-202.432859911
AllCCS[M+HCOO]-202.732859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mulberrofuran P,1TMS,isomer #1CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125819.2Semi standard non polar33892256
Mulberrofuran P,1TMS,isomer #2CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125911.4Semi standard non polar33892256
Mulberrofuran P,1TMS,isomer #3CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125913.3Semi standard non polar33892256
Mulberrofuran P,1TMS,isomer #4CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125825.2Semi standard non polar33892256
Mulberrofuran P,1TMS,isomer #5CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125901.5Semi standard non polar33892256
Mulberrofuran P,1TMS,isomer #6CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125810.0Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #1CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125616.7Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #10CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125702.7Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #11CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125628.2Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #12CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125651.2Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #13CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125645.8Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #14CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125562.0Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #15CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125652.8Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #2CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125626.4Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #3CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125554.0Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #4CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125566.7Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #5CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125613.2Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #6CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125684.1Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #7CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125690.3Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #8CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125612.4Semi standard non polar33892256
Mulberrofuran P,2TMS,isomer #9CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C125631.9Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #1CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125441.5Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #10CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C125418.6Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #11CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125469.6Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #12CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125422.9Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #13CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C125461.5Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #14CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125453.8Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #15CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C125479.2Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #16CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C125428.1Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #17CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125456.5Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #18CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125478.8Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #19CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125422.8Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #2CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125392.4Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #20CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125445.2Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #3CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125407.7Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #4CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125430.4Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #5CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125422.7Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #6CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125427.4Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #7CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125455.7Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #8CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125375.3Semi standard non polar33892256
Mulberrofuran P,3TMS,isomer #9CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125409.4Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #1CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C125261.5Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #10CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C125200.9Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #11CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125266.9Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #12CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C125294.6Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #13CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C125240.3Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #14CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C125258.9Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #15CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125271.2Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #2CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125266.8Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #3CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125274.6Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #4CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125215.2Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #5CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125220.6Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #6CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C125245.0Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #7CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O)=C125235.2Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #8CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C)=C125240.5Semi standard non polar33892256
Mulberrofuran P,4TMS,isomer #9CC1=CC2=C3C(=C1O[Si](C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C)=C4O3)=CC(O[Si](C)(C)C)=C125257.0Semi standard non polar33892256
Mulberrofuran P,1TBDMS,isomer #1CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C126049.2Semi standard non polar33892256
Mulberrofuran P,1TBDMS,isomer #2CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C126104.2Semi standard non polar33892256
Mulberrofuran P,1TBDMS,isomer #3CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C126112.2Semi standard non polar33892256
Mulberrofuran P,1TBDMS,isomer #4CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C126050.4Semi standard non polar33892256
Mulberrofuran P,1TBDMS,isomer #5CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C126108.4Semi standard non polar33892256
Mulberrofuran P,1TBDMS,isomer #6CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O)=C126040.2Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #1CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C126115.4Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #10CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C126188.0Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #11CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C126120.5Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #12CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O)=C126160.8Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #13CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C126139.9Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #14CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O)=C126098.8Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #15CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O)=C126177.0Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #2CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C126131.3Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #3CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O)=C126059.1Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #4CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O)=C126089.3Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #5CC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C126094.8Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #6CC1=CC2=C3C(=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C126154.5Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #7CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C126173.2Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #8CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)OC1=CC(C3=CC4=CC=CC(O)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C126103.6Semi standard non polar33892256
Mulberrofuran P,2TBDMS,isomer #9CC1=CC2=C3C(=C1O)C1=CC=C(O)C=C1OC3(C1=CC=C(O)C=C1O)OC1=CC(C3=CC4=CC=CC(O[Si](C)(C)C(C)(C)C)=C4O3)=CC(O[Si](C)(C)C(C)(C)C)=C126135.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (Non-derivatized) - 70eV, Positivesplash10-052n-0000390000-8fc48579725e61dbc4652017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (1 TMS) - 70eV, Positivesplash10-05gi-3301049000-7c86380472fd4df0593b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS ("Mulberrofuran P,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mulberrofuran P GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 10V, Positive-QTOFsplash10-004i-0000090000-85769b40e06ece2034222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 20V, Positive-QTOFsplash10-004i-0000090000-991dd78226e9cec700422016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 40V, Positive-QTOFsplash10-001i-4309830000-60e7d27d87e7f0e12b502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 10V, Negative-QTOFsplash10-00di-0100090000-bbb6f7d26070819f8eed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 20V, Negative-QTOFsplash10-00di-0100090000-e8b242524f5ea1a2dd292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 40V, Negative-QTOFsplash10-0bt9-2132590000-8c992c71cc35a6c6e7c22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 10V, Positive-QTOFsplash10-004i-0000090000-6631cfac6ed0f64bc6a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 20V, Positive-QTOFsplash10-004i-0000090000-009dc6589cd24b5303ca2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 40V, Positive-QTOFsplash10-0aba-0000390000-8b9be2b1c4b37ee7d05a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 10V, Negative-QTOFsplash10-00di-0000090000-33a58d74191eb558979a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 20V, Negative-QTOFsplash10-00di-0000090000-8895fdec40c2c546d0ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mulberrofuran P 40V, Negative-QTOFsplash10-0ab9-1100190000-6c2bf17e9fc4f50550512021-09-22Wishart 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 IDFDB000001
KNApSAcK IDC00051658
Chemspider ID35032842
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72549225
PDB IDNot Available
ChEBI ID176230
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1808061
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.. .