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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:26 UTC
Update Date2022-03-07 02:52:43 UTC
HMDB IDHMDB0030856
Secondary Accession Numbers
  • HMDB30856
Metabolite Identification
Common NameAurasperone C
DescriptionAurasperone C belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Aurasperone C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Aurasperone C.
Structure
Data?1563862048
Synonyms
ValueSource
2,2',3,3'-Tetrahydro-2,2',5,5',8-pentahydroxy-6,6',8'-trimethoxy-2,2'-dimethyl-7,10'-bi-4H-naphtho[2,3-b]pyran-4,4'-dione, 9ciHMDB
Chemical FormulaC31H28O12
Average Molecular Weight592.5468
Monoisotopic Molecular Weight592.15807636
IUPAC Name2,5-dihydroxy-6,8-dimethoxy-2-methyl-10-{2,5,8-trihydroxy-6-methoxy-2-methyl-4-oxo-2H,3H,4H-naphtho[2,3-b]pyran-7-yl}-2H,3H,4H-naphtho[2,3-b]pyran-4-one
Traditional Name2,5-dihydroxy-6,8-dimethoxy-2-methyl-10-{2,5,8-trihydroxy-6-methoxy-2-methyl-4-oxo-3H-naphtho[2,3-b]pyran-7-yl}-3H-naphtho[2,3-b]pyran-4-one
CAS Registry Number41689-66-1
SMILES
COC1=CC2=C(C3=C(C(=O)CC(C)(O)O3)C(O)=C2C(OC)=C1)C1=C(OC)C2=C(C=C1O)C=C1OC(C)(O)CC(=O)C1=C2O
InChI Identifier
InChI=1S/C31H28O12/c1-30(37)10-16(33)23-19(42-30)7-12-6-15(32)24(28(41-5)20(12)26(23)35)22-14-8-13(39-3)9-18(40-4)21(14)27(36)25-17(34)11-31(2,38)43-29(22)25/h6-9,32,35-38H,10-11H2,1-5H3
InChI KeyBAIJEJFONPISHA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthopyrans
Sub ClassNaphthopyranones
Direct ParentNaphthopyranones
Alternative Parents
Substituents
  • Naphthopyranone
  • Benzochromone
  • 2-naphthol
  • 1-naphthol
  • Chromone
  • Naphthalene
  • Benzopyran
  • 1-benzopyran
  • Chromane
  • Anisole
  • Aryl ketone
  • Aryl alkyl ketone
  • Pyranone
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Hemiacetal
  • Ketone
  • Oxacycle
  • Polyol
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point185 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.042 g/LALOGPS
logP2.94ALOGPS
logP3.96ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.29ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area181.44 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity151.54 m³·mol⁻¹ChemAxon
Polarizability59.42 ųChemAxon
Number of Rings6ChemAxon
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]+237.97631661259
DarkChem[M-H]-233.26231661259
DeepCCS[M+H]+229.45430932474
DeepCCS[M-H]-227.55930932474
DeepCCS[M-2H]-260.79930932474
DeepCCS[M+Na]+235.19230932474
AllCCS[M+H]+235.332859911
AllCCS[M+H-H2O]+233.732859911
AllCCS[M+NH4]+236.732859911
AllCCS[M+Na]+237.132859911
AllCCS[M-H]-241.932859911
AllCCS[M+Na-2H]-243.932859911
AllCCS[M+HCOO]-246.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aurasperone CCOC1=CC2=C(C3=C(C(=O)CC(C)(O)O3)C(O)=C2C(OC)=C1)C1=C(OC)C2=C(C=C1O)C=C1OC(C)(O)CC(=O)C1=C2O5975.1Standard polar33892256
Aurasperone CCOC1=CC2=C(C3=C(C(=O)CC(C)(O)O3)C(O)=C2C(OC)=C1)C1=C(OC)C2=C(C=C1O)C=C1OC(C)(O)CC(=O)C1=C2O4278.2Standard non polar33892256
Aurasperone CCOC1=CC2=C(C3=C(C(=O)CC(C)(O)O3)C(O)=C2C(OC)=C1)C1=C(OC)C2=C(C=C1O)C=C1OC(C)(O)CC(=O)C1=C2O4947.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aurasperone C,1TMS,isomer #1COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14694.9Semi standard non polar33892256
Aurasperone C,1TMS,isomer #2COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14620.1Semi standard non polar33892256
Aurasperone C,1TMS,isomer #3COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14653.5Semi standard non polar33892256
Aurasperone C,1TMS,isomer #4COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14675.9Semi standard non polar33892256
Aurasperone C,1TMS,isomer #5COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14628.7Semi standard non polar33892256
Aurasperone C,2TMS,isomer #1COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14568.3Semi standard non polar33892256
Aurasperone C,2TMS,isomer #10COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14574.1Semi standard non polar33892256
Aurasperone C,2TMS,isomer #2COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14598.1Semi standard non polar33892256
Aurasperone C,2TMS,isomer #3COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14573.9Semi standard non polar33892256
Aurasperone C,2TMS,isomer #4COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14606.8Semi standard non polar33892256
Aurasperone C,2TMS,isomer #5COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14552.1Semi standard non polar33892256
Aurasperone C,2TMS,isomer #6COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14521.3Semi standard non polar33892256
Aurasperone C,2TMS,isomer #7COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14549.9Semi standard non polar33892256
Aurasperone C,2TMS,isomer #8COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14564.9Semi standard non polar33892256
Aurasperone C,2TMS,isomer #9COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14586.2Semi standard non polar33892256
Aurasperone C,3TMS,isomer #1COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14505.9Semi standard non polar33892256
Aurasperone C,3TMS,isomer #10COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14507.4Semi standard non polar33892256
Aurasperone C,3TMS,isomer #2COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14481.4Semi standard non polar33892256
Aurasperone C,3TMS,isomer #3COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14508.0Semi standard non polar33892256
Aurasperone C,3TMS,isomer #4COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14507.5Semi standard non polar33892256
Aurasperone C,3TMS,isomer #5COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14517.7Semi standard non polar33892256
Aurasperone C,3TMS,isomer #6COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14520.8Semi standard non polar33892256
Aurasperone C,3TMS,isomer #7COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14458.6Semi standard non polar33892256
Aurasperone C,3TMS,isomer #8COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14486.2Semi standard non polar33892256
Aurasperone C,3TMS,isomer #9COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14476.9Semi standard non polar33892256
Aurasperone C,4TMS,isomer #1COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14423.1Semi standard non polar33892256
Aurasperone C,4TMS,isomer #2COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14426.9Semi standard non polar33892256
Aurasperone C,4TMS,isomer #3COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14452.3Semi standard non polar33892256
Aurasperone C,4TMS,isomer #4COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14441.6Semi standard non polar33892256
Aurasperone C,4TMS,isomer #5COC1=CC(OC)=C2C(O[Si](C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C)CC(=O)C5=C(O[Si](C)(C)C)C4=C3OC)C2=C14428.7Semi standard non polar33892256
Aurasperone C,1TBDMS,isomer #1COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C(C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14846.2Semi standard non polar33892256
Aurasperone C,1TBDMS,isomer #2COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14800.1Semi standard non polar33892256
Aurasperone C,1TBDMS,isomer #3COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14826.1Semi standard non polar33892256
Aurasperone C,1TBDMS,isomer #4COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14838.4Semi standard non polar33892256
Aurasperone C,1TBDMS,isomer #5COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C14806.3Semi standard non polar33892256
Aurasperone C,2TBDMS,isomer #1COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C)(O[Si](C)(C)C(C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14931.1Semi standard non polar33892256
Aurasperone C,2TBDMS,isomer #10COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C14935.0Semi standard non polar33892256
Aurasperone C,2TBDMS,isomer #2COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C(C)(C)C)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14966.7Semi standard non polar33892256
Aurasperone C,2TBDMS,isomer #3COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C(C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C14925.8Semi standard non polar33892256
Aurasperone C,2TBDMS,isomer #4COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O[Si](C)(C)C(C)(C)C)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14961.5Semi standard non polar33892256
Aurasperone C,2TBDMS,isomer #5COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O)C4=C3OC)C2=C14927.3Semi standard non polar33892256
Aurasperone C,2TBDMS,isomer #6COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C14864.1Semi standard non polar33892256
Aurasperone C,2TBDMS,isomer #7COC1=CC(OC)=C2C(O[Si](C)(C)C(C)(C)C)=C3C(=O)CC(C)(O)OC3=C(C3=C(O)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14915.7Semi standard non polar33892256
Aurasperone C,2TBDMS,isomer #8COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)(O)CC(=O)C5=C(O[Si](C)(C)C(C)(C)C)C4=C3OC)C2=C14930.9Semi standard non polar33892256
Aurasperone C,2TBDMS,isomer #9COC1=CC(OC)=C2C(O)=C3C(=O)CC(C)(O)OC3=C(C3=C(O[Si](C)(C)C(C)(C)C)C=C4C=C5OC(C)(O[Si](C)(C)C(C)(C)C)CC(=O)C5=C(O)C4=C3OC)C2=C14956.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ta-0000090000-21cb8e6ecf81184733942017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (1 TMS) - 70eV, Positivesplash10-002s-9000017000-928ae22129de21ca741f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS ("Aurasperone C,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aurasperone C GC-MS (TMS_3_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 10V, Negative-QTOFsplash10-0a4u-0000490000-fc64efc357f75581fb3d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 20V, Negative-QTOFsplash10-0a4i-0000490000-217b0cbbdcccdf9f140e2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 40V, Negative-QTOFsplash10-05i0-2000950000-0072d38925855f41448a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 10V, Negative-QTOFsplash10-0006-0000090000-32bb06890934fdc3267d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 20V, Negative-QTOFsplash10-000y-0000090000-3885e32376ca3488a6f22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 40V, Negative-QTOFsplash10-0537-1000090000-6393817f018ceb0b7aff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 10V, Positive-QTOFsplash10-004l-0000090000-32a4784156202df1d1652016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 20V, Positive-QTOFsplash10-05r0-0000190000-fa552318dbbac62b5c842016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 40V, Positive-QTOFsplash10-0690-0000980000-8538dd1c631566687b372016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 10V, Positive-QTOFsplash10-0006-0000090000-3c16129475d584035bfa2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 20V, Positive-QTOFsplash10-002o-0000090000-408f4d453b4030324dd42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aurasperone C 40V, Positive-QTOFsplash10-00nr-0000590000-c46672ce9f1c9572c0872021-09-25Wishart 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 IDFDB002816
KNApSAcK IDC00055354
Chemspider ID156260
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound179521
PDB IDNot Available
ChEBI ID133815
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .