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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:49 UTC
Update Date2022-03-07 02:52:25 UTC
HMDB IDHMDB0030106
Secondary Accession Numbers
  • HMDB30106
Metabolite Identification
Common NameNeosilyhermin A
DescriptionNeosilyhermin A belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Neosilyhermin A 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 neosilyhermin a a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Neosilyhermin A.
Structure
Data?1563861938
SynonymsNot Available
Chemical FormulaC25H22O9
Average Molecular Weight466.4368
Monoisotopic Molecular Weight466.126382302
IUPAC Name5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydro-1-benzopyran-4-one
CAS Registry Number96291-04-2
SMILES
COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO
InChI Identifier
InChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3
InChI KeyODFCTVKAFKIYJI-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
  • Flavonolignan
  • Furanoflavonoid or dihydroflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Flavanone
  • Hydroxyflavonoid
  • Flavan
  • Chromone
  • Benzopyran
  • Chromane
  • 1-benzopyran
  • Methoxyphenol
  • Coumaran
  • Phenol ether
  • Phenoxy compound
  • Anisole
  • Aryl ketone
  • Aryl alkyl ketone
  • Methoxybenzene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Organooxygen compound
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility35.11 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP2.95ALOGPS
logP3.01ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.91ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area145.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity120.09 m³·mol⁻¹ChemAxon
Polarizability46.09 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+204.7431661259
DarkChem[M-H]-205.5331661259
DeepCCS[M+H]+203.96930932474
DeepCCS[M-H]-201.57330932474
DeepCCS[M-2H]-234.45730932474
DeepCCS[M+Na]+209.88230932474
AllCCS[M+H]+212.632859911
AllCCS[M+H-H2O]+210.232859911
AllCCS[M+NH4]+214.832859911
AllCCS[M+Na]+215.532859911
AllCCS[M-H]-210.932859911
AllCCS[M+Na-2H]-211.432859911
AllCCS[M+HCOO]-212.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Neosilyhermin ACOC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO5476.0Standard polar33892256
Neosilyhermin ACOC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO3998.8Standard non polar33892256
Neosilyhermin ACOC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1CO4505.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Neosilyhermin A,1TMS,isomer #1COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C4437.2Semi standard non polar33892256
Neosilyhermin A,1TMS,isomer #2COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O4458.7Semi standard non polar33892256
Neosilyhermin A,1TMS,isomer #3COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O4439.0Semi standard non polar33892256
Neosilyhermin A,1TMS,isomer #4COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO)=CC=C1O4468.1Semi standard non polar33892256
Neosilyhermin A,1TMS,isomer #5COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O4439.4Semi standard non polar33892256
Neosilyhermin A,2TMS,isomer #1COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C4335.5Semi standard non polar33892256
Neosilyhermin A,2TMS,isomer #10COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O4338.7Semi standard non polar33892256
Neosilyhermin A,2TMS,isomer #2COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C4318.6Semi standard non polar33892256
Neosilyhermin A,2TMS,isomer #3COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C4359.5Semi standard non polar33892256
Neosilyhermin A,2TMS,isomer #4COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4286.6Semi standard non polar33892256
Neosilyhermin A,2TMS,isomer #5COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O4342.8Semi standard non polar33892256
Neosilyhermin A,2TMS,isomer #6COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO)=CC=C1O4379.8Semi standard non polar33892256
Neosilyhermin A,2TMS,isomer #7COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O4304.3Semi standard non polar33892256
Neosilyhermin A,2TMS,isomer #8COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O4349.6Semi standard non polar33892256
Neosilyhermin A,2TMS,isomer #9COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O4294.8Semi standard non polar33892256
Neosilyhermin A,3TMS,isomer #1COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C4270.1Semi standard non polar33892256
Neosilyhermin A,3TMS,isomer #10COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O4224.3Semi standard non polar33892256
Neosilyhermin A,3TMS,isomer #2COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C4278.6Semi standard non polar33892256
Neosilyhermin A,3TMS,isomer #3COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4200.0Semi standard non polar33892256
Neosilyhermin A,3TMS,isomer #4COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C4276.3Semi standard non polar33892256
Neosilyhermin A,3TMS,isomer #5COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4180.9Semi standard non polar33892256
Neosilyhermin A,3TMS,isomer #6COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4225.1Semi standard non polar33892256
Neosilyhermin A,3TMS,isomer #7COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O4276.2Semi standard non polar33892256
Neosilyhermin A,3TMS,isomer #8COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O4200.6Semi standard non polar33892256
Neosilyhermin A,3TMS,isomer #9COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O4233.9Semi standard non polar33892256
Neosilyhermin A,4TMS,isomer #1COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C4230.1Semi standard non polar33892256
Neosilyhermin A,4TMS,isomer #2COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4140.0Semi standard non polar33892256
Neosilyhermin A,4TMS,isomer #3COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4160.9Semi standard non polar33892256
Neosilyhermin A,4TMS,isomer #4COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4156.5Semi standard non polar33892256
Neosilyhermin A,4TMS,isomer #5COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O4158.4Semi standard non polar33892256
Neosilyhermin A,5TMS,isomer #1COC1=CC(C2OC3=C(O[Si](C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C)C=C5O[Si](C)(C)C)O4)=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C4108.6Semi standard non polar33892256
Neosilyhermin A,1TBDMS,isomer #1COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C4714.1Semi standard non polar33892256
Neosilyhermin A,1TBDMS,isomer #2COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O4731.9Semi standard non polar33892256
Neosilyhermin A,1TBDMS,isomer #3COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O4708.0Semi standard non polar33892256
Neosilyhermin A,1TBDMS,isomer #4COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO)=CC=C1O4716.7Semi standard non polar33892256
Neosilyhermin A,1TBDMS,isomer #5COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O4705.6Semi standard non polar33892256
Neosilyhermin A,2TBDMS,isomer #1COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C4882.2Semi standard non polar33892256
Neosilyhermin A,2TBDMS,isomer #10COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O4834.4Semi standard non polar33892256
Neosilyhermin A,2TBDMS,isomer #2COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C4852.5Semi standard non polar33892256
Neosilyhermin A,2TBDMS,isomer #3COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C4856.0Semi standard non polar33892256
Neosilyhermin A,2TBDMS,isomer #4COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4828.5Semi standard non polar33892256
Neosilyhermin A,2TBDMS,isomer #5COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O4873.5Semi standard non polar33892256
Neosilyhermin A,2TBDMS,isomer #6COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO)=CC=C1O4869.6Semi standard non polar33892256
Neosilyhermin A,2TBDMS,isomer #7COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O4849.3Semi standard non polar33892256
Neosilyhermin A,2TBDMS,isomer #8COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O4844.8Semi standard non polar33892256
Neosilyhermin A,2TBDMS,isomer #9COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O4824.6Semi standard non polar33892256
Neosilyhermin A,3TBDMS,isomer #1COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C4996.7Semi standard non polar33892256
Neosilyhermin A,3TBDMS,isomer #10COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O4906.1Semi standard non polar33892256
Neosilyhermin A,3TBDMS,isomer #2COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C4991.4Semi standard non polar33892256
Neosilyhermin A,3TBDMS,isomer #3COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4945.3Semi standard non polar33892256
Neosilyhermin A,3TBDMS,isomer #4COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C4961.9Semi standard non polar33892256
Neosilyhermin A,3TBDMS,isomer #5COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4903.9Semi standard non polar33892256
Neosilyhermin A,3TBDMS,isomer #6COC1=CC(C2OC3=C(O)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C4929.7Semi standard non polar33892256
Neosilyhermin A,3TBDMS,isomer #7COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O[Si](C)(C)C(C)(C)C)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO)=CC=C1O4956.6Semi standard non polar33892256
Neosilyhermin A,3TBDMS,isomer #8COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(C=C(O)C=C5O[Si](C)(C)C(C)(C)C)O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O4913.0Semi standard non polar33892256
Neosilyhermin A,3TBDMS,isomer #9COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(C4CC(=O)C5=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C5O4)=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O4934.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Neosilyhermin A GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0210900000-71279f8d4b8af588a89d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neosilyhermin A GC-MS (3 TMS) - 70eV, Positivesplash10-014i-0000009000-0bbffaac18b54392d2d82017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neosilyhermin A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neosilyhermin A 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 - Neosilyhermin A 10V, Positive-QTOFsplash10-00kb-0111900000-e6cb3ba19ea785dace622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosilyhermin A 20V, Positive-QTOFsplash10-0f6t-0541900000-318b018b60ba7b0aaaf72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosilyhermin A 40V, Positive-QTOFsplash10-0udi-0900000000-ab156e42a1afbcd77af22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosilyhermin A 10V, Negative-QTOFsplash10-014i-0000900000-d26e10204dc8c28ac3c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosilyhermin A 20V, Negative-QTOFsplash10-014s-0100900000-139b0224d82c4eb2d6682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosilyhermin A 40V, Negative-QTOFsplash10-0avi-1931700000-0f25b257d9c40de07bea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosilyhermin A 10V, Positive-QTOFsplash10-014i-0000900000-af171f020e0ab7e8b3a12021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosilyhermin A 20V, Positive-QTOFsplash10-0uxs-0900400000-8ae36505e4fc33de9de02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosilyhermin A 40V, Positive-QTOFsplash10-0udi-0902000000-a766d15b5b6d889d5d802021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosilyhermin A 10V, Negative-QTOFsplash10-014i-0000900000-c82bf1faf99b96e0d0782021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosilyhermin A 20V, Negative-QTOFsplash10-0gb9-0900800000-34ffbc03e2aaf5bcfd012021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neosilyhermin A 40V, Negative-QTOFsplash10-03di-0409000000-fddf021b0ae1d503ce682021-09-25Wishart 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 IDFDB001905
KNApSAcK IDC00008378
Chemspider ID35013131
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74819401
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1817091
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.. .