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Showing metabocard for Physoperuvine (HMDB0030338)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:13 UTC
Update Date2023-02-21 17:19:32 UTC
HMDB IDHMDB0030338
Secondary Accession Numbers
  • HMDB30338
Metabolite Identification
Common NamePhysoperuvine
DescriptionPhysoperuvine, also known as 1-hydroxytropane or 1-tropanol, belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Based on a literature review very few articles have been published on Physoperuvine.
Structure
Data?1676999972
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030338 (Physoperuvine)


  Mrv0541 02081302082D          

 10 11  0  0  0  0            999 V2000
   -2.6057    0.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1214    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    1.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    2.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  2  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  8  1  0  0  0  0
  4  3  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1  5  1  1  0  0  0
M  END
Download

3D MOL for HMDB0030338 (Physoperuvine)

HMDB0030338
     RDKit          3D
Physoperuvine
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.5495    1.5968   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    0.9199   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.3455   -1.1610 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7334   -0.0602   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    0.1674    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -0.4992    1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -0.2275    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -0.0048    1.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -1.3188   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.9053   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    2.2091    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    0.8897   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    2.2383   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    1.0036   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -1.1267   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.5466   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -0.2959    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    1.2670    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.5533    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    0.0330    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.8122    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.3253    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -1.3205   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -0.6947   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -1.6969   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  7  2  1  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  6
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
M  END
Download

3D SDF for HMDB0030338 (Physoperuvine)


  Mrv0541 02081302082D          

 10 11  0  0  0  0            999 V2000
   -2.6057    0.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1214    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    1.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    0.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    2.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031    2.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  2  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  8  1  0  0  0  0
  4  3  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  1  5  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0030338

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1[C@@H]2CCC1(O)CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3/t7-,8?/m0/s1

> <INCHI_KEY>
BKWVNPXVPQOROM-JAMMHHFISA-N

> <FORMULA>
C8H15NO

> <MOLECULAR_WEIGHT>
141.2108

> <EXACT_MASS>
141.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.0250461212512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-8-methyl-8-azabicyclo[3.2.1]octan-1-ol

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.9187802303333327

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.212127692903628

> <JCHEM_PKA_STRONGEST_BASIC>
9.013518361442477

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
40.6996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-8-methyl-8-azabicyclo[3.2.1]octan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030338 (Physoperuvine)

HMDB0030338
     RDKit          3D
Physoperuvine
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.5495    1.5968   -0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    0.9199   -0.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.3455   -1.1610 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7334   -0.0602   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105    0.1674    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -0.4992    1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -0.2275    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5561   -0.0048    1.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -1.3188   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.9053   -1.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    2.2091    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    0.8897   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    2.2383   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    1.0036   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -1.1267   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    0.5466   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -0.2959    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    1.2670    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.5533    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    0.0330    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981    0.8122    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.3253    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -1.3205   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -0.6947   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176   -1.6969   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  7  2  1  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  6
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
M  END
Download

PDB for HMDB0030338 (Physoperuvine)

HEADER    PROTEIN                                 08-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-FEB-13         0                                  
HETATM    1  C   UNK     0      -4.864   1.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.093   0.904   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.351   2.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.080   2.398   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.124   3.217   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.055   1.703   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.677   1.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.832   0.376   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.911   4.536   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.486   3.879   0.000  0.00  0.00           O+0
CONECT    1    6    8    5                                                  
CONECT    2    3    6                                                       
CONECT    3    2    4                                                       
CONECT    4    5    7    3   10                                             
CONECT    5    4    9    1                                                  
CONECT    6    1    2                                                       
CONECT    7    4    8                                                       
CONECT    8    1    7                                                       
CONECT    9    5                                                            
CONECT   10    4                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0030338 (Physoperuvine)

COMPND    HMDB0030338
HETATM    1  C1  UNL     1      -1.550   1.597  -0.375  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.334   0.920  -0.037  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.355   0.345  -1.161  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.733  -0.060  -0.698  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.910   0.167   0.791  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.758  -0.499   1.539  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.539  -0.227   0.821  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.556  -0.005   1.742  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.943  -1.319  -0.117  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.428  -0.905  -1.467  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.852   2.209   0.499  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.367   0.890  -0.577  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.412   2.238  -1.251  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.374   1.004  -2.038  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.964  -1.127  -0.929  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.507   0.547  -1.228  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.863  -0.296   1.093  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.889   1.267   0.958  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.948  -1.553   1.740  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.696   0.033   2.519  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.298   0.812   2.247  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.643  -2.325   0.188  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.060  -1.321  -0.165  1.00  0.00           H  
HETATM   24  H14 UNL     1      -1.234  -0.695  -2.190  1.00  0.00           H  
HETATM   25  H15 UNL     1       0.218  -1.697  -1.903  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    7
CONECT    3    4   10   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8    9
CONECT    8   21
CONECT    9   10   22   23
CONECT   10   24   25
END
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SMILES for HMDB0030338 (Physoperuvine)

CN1[C@@H]2CCC1(O)CCC2
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INCHI for HMDB0030338 (Physoperuvine)

InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3/t7-,8?/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-HydroxytropaneHMDB
1-TropanolHMDB
4-(Methylamino)cycloheptanone, 9ciHMDB
8-Methyl-8-azabicyclo[3.2.1]octan-1-ol, 9ciHMDB
Chemical FormulaC8H15NO
Average Molecular Weight141.2108
Monoisotopic Molecular Weight141.115364107
IUPAC Name(5S)-8-methyl-8-azabicyclo[3.2.1]octan-1-ol
Traditional Name(5S)-8-methyl-8-azabicyclo[3.2.1]octan-1-ol
CAS Registry Number60723-27-5
SMILES
CN1[C@@H]2CCC1(O)CCC2
InChI Identifier
InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3/t7-,8?/m0/s1
InChI KeyBKWVNPXVPQOROM-JAMMHHFISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassTropane alkaloids
Sub ClassNot Available
Direct ParentTropane alkaloids
Alternative Parents
Substituents
  • Tropane alkaloid
  • Piperidine
  • N-alkylpyrrolidine
  • Cyclic alcohol
  • Pyrrolidine
  • Hemiaminal
  • Alkanolamine
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point68 - 70 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility381 g/LALOGPS
logP0.68ALOGPS
logP0.92ChemAxon
logS0.43ALOGPS
pKa (Strongest Acidic)13.21ChemAxon
pKa (Strongest Basic)9.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.7 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+130.07131661259
DarkChem[M-H]-126.80131661259
DeepCCS[M+H]+133.30830932474
DeepCCS[M-H]-130.75830932474
DeepCCS[M-2H]-166.50530932474
DeepCCS[M+Na]+141.54430932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.232859911
AllCCS[M+NH4]+136.932859911
AllCCS[M+Na]+138.132859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-133.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.73 minutes32390414
Predicted by Siyang on May 30, 20228.9206 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.62 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid252.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid762.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid266.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid98.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid167.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid63.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid250.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid278.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)642.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid635.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid71.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid750.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid166.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid195.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate821.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA427.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water296.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhysoperuvineCN1[C@@H]2CCC1(O)CCC21750.0Standard polar33892256
PhysoperuvineCN1[C@@H]2CCC1(O)CCC21139.3Standard non polar33892256
PhysoperuvineCN1[C@@H]2CCC1(O)CCC21160.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Physoperuvine,1TMS,isomer #1CN1[C@H]2CCCC1(O[Si](C)(C)C)CC21238.5Semi standard non polar33892256
Physoperuvine,1TBDMS,isomer #1CN1[C@H]2CCCC1(O[Si](C)(C)C(C)(C)C)CC21487.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Physoperuvine GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-8900000000-408bc43d7054230582282017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Physoperuvine GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-9800000000-9a528efbbc61d254b15e2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Physoperuvine 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 - Physoperuvine 10V, Positive-QTOFsplash10-0006-0900000000-a7aeacd0a6bd0788af032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Physoperuvine 20V, Positive-QTOFsplash10-0006-0900000000-558abbcaa9bf3dc73f682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Physoperuvine 40V, Positive-QTOFsplash10-00dl-7900000000-9b8c102a40188f11be132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Physoperuvine 10V, Negative-QTOFsplash10-0006-0900000000-33df86cd7b27fb6075ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Physoperuvine 20V, Negative-QTOFsplash10-0006-0900000000-f9e3c04b71033674ac8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Physoperuvine 40V, Negative-QTOFsplash10-01vo-7900000000-c551ce53dccda1176c272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Physoperuvine 10V, Negative-QTOFsplash10-0006-0900000000-39ea8955072ab63c5d292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Physoperuvine 20V, Negative-QTOFsplash10-0006-0900000000-39ea8955072ab63c5d292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Physoperuvine 40V, Negative-QTOFsplash10-00di-0900000000-854b262a4ae2d1a46a0f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Physoperuvine 10V, Positive-QTOFsplash10-00di-0900000000-9efdee6e16eab0917aef2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Physoperuvine 20V, Positive-QTOFsplash10-00di-1900000000-d92e4223457fb2daf7792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Physoperuvine 40V, Positive-QTOFsplash10-0a4i-9400000000-7aa34102b89c31cc33ce2021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB002181
KNApSAcK IDC00002299
Chemspider ID35013179
KEGG Compound IDC10864
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751003
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .