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Showing metabocard for Anabaseine (HMDB0248374)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:40:38 UTC
Update Date2021-09-26 22:58:37 UTC
HMDB IDHMDB0248374
Secondary Accession NumbersNone
Metabolite Identification
Common NameAnabaseine
DescriptionAnabaseine belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Based on a literature review a significant number of articles have been published on Anabaseine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anabaseine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anabaseine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248374 (Anabaseine)


  Mrv0541 05041400012D          

 12 13  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0248374 (Anabaseine)

HMDB0248374
     RDKit          3D
Anabaseine
 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.4059    0.0664   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -0.5891    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.0514    1.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.8750    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -0.2201    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -0.0590    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -0.5052    1.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -0.4298    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.5165    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    0.2586   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.6250   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.2457   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    0.4475   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611   -0.7343   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -1.2360    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.4595    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -0.0489    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    0.3775    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    1.5453    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.7792   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.9260   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    1.7320   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.4886   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.7584   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  2  0
 12  1  1  0
 11  6  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0248374 (Anabaseine)


  Mrv0541 05041400012D          

 12 13  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248374

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCC(=NC1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2

> <INCHI_KEY>
AUBPMADJYNSPOA-UHFFFAOYSA-N

> <FORMULA>
C10H12N2

> <MOLECULAR_WEIGHT>
160.2157

> <EXACT_MASS>
160.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.136309449624264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4,5,6-tetrahydropyridin-2-yl)pyridine

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.2211301156666667

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.14236043007412

> <JCHEM_POLAR_SURFACE_AREA>
25.25

> <JCHEM_REFRACTIVITY>
48.754000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4,5,6-tetrahydropyridin-2-yl)pyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248374 (Anabaseine)

HMDB0248374
     RDKit          3D
Anabaseine
 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.4059    0.0664   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -0.5891    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876   -1.0514    1.0673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -0.8750    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -0.2201    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -0.0590    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -0.5052    1.2083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069   -0.4298    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.5165    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    0.2586   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.6250   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.2457   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    0.4475   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0611   -0.7343   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -1.2360    1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.4595    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -0.0489    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971    0.3775    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    1.5453    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.7792   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.9260   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    1.7320   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.4886   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    0.7584   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  2  0
 12  1  1  0
 11  6  1  0
  1 13  1  0
  2 14  1  0
  4 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0248374 (Anabaseine)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    7                                                       
CONECT    3    4    6                                                       
CONECT    4    3    9                                                       
CONECT    5    1   10                                                       
CONECT    6    3   11                                                       
CONECT    7    2   12                                                       
CONECT    8    9   11                                                       
CONECT    9    4    8   10                                                  
CONECT   10    5    9   12                                                  
CONECT   11    6    8                                                       
CONECT   12    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0248374 (Anabaseine)

COMPND    HMDB0248374
HETATM    1  C1  UNL     1      -3.406   0.066  -1.040  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.988  -0.589   0.014  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.288  -1.051   1.067  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.956  -0.875   1.111  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.294  -0.220   0.080  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.170  -0.059   0.193  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.809  -0.505   1.208  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.207  -0.430   1.464  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.908   0.517   0.537  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.379   0.259  -0.869  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.932   0.625  -0.874  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.018   0.246  -0.987  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.932   0.447  -1.894  1.00  0.00           H  
HETATM   14  H2  UNL     1      -5.061  -0.734  -0.015  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.352  -1.236   1.949  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.630  -1.459   1.344  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.356  -0.049   2.500  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.997   0.378   0.510  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.594   1.545   0.799  1.00  0.00           H  
HETATM   20  H8  UNL     1       2.571  -0.779  -1.195  1.00  0.00           H  
HETATM   21  H9  UNL     1       2.918   0.926  -1.560  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.879   1.732  -0.655  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.470   0.489  -1.890  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.525   0.758  -1.798  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4    4
CONECT    4    5   15
CONECT    5    6   12   12
CONECT    6    7    7   11
CONECT    7    8
CONECT    8    9   16   17
CONECT    9   10   18   19
CONECT   10   11   20   21
CONECT   11   22   23
CONECT   12   24
END
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SMILES for HMDB0248374 (Anabaseine)

C1CCC(=NC1)C1=CN=CC=C1
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INCHI for HMDB0248374 (Anabaseine)

InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Anabaseine dihydrochlorideHMDB
Anabaseine hydrochlorideHMDB
Chemical FormulaC10H12N2
Average Molecular Weight160.2157
Monoisotopic Molecular Weight160.100048394
IUPAC Name3-(3,4,5,6-tetrahydropyridin-2-yl)pyridine
Traditional Name3-(3,4,5,6-tetrahydropyridin-2-yl)pyridine
CAS Registry NumberNot Available
SMILES
C1CCC(=NC1)C1=CN=CC=C1
InChI Identifier
InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2
InChI KeyAUBPMADJYNSPOA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Heteroaromatic compound
  • Ketimine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.02ALOGPS
logP1.22ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)6.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.75 m³·mol⁻¹ChemAxon
Polarizability18.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+136.31530932474
DeepCCS[M-H]-133.3230932474
DeepCCS[M-2H]-170.12730932474
DeepCCS[M+Na]+145.66630932474
AllCCS[M+H]+134.432859911
AllCCS[M+H-H2O]+129.632859911
AllCCS[M+NH4]+138.832859911
AllCCS[M+Na]+140.132859911
AllCCS[M-H]-139.032859911
AllCCS[M+Na-2H]-139.732859911
AllCCS[M+HCOO]-140.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AnabaseineC1CCC(=NC1)C1=CN=CC=C12223.9Standard polar33892256
AnabaseineC1CCC(=NC1)C1=CN=CC=C11528.3Standard non polar33892256
AnabaseineC1CCC(=NC1)C1=CN=CC=C11514.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Anabaseine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-2900000000-fd52b9a7ec119459ccff2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Anabaseine 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 - Anabaseine 10V, Positive-QTOFsplash10-03di-0900000000-a59d3c6259914d2b6b362019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anabaseine 20V, Positive-QTOFsplash10-03e9-1900000000-5235fdf37282ecdfb0122019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anabaseine 40V, Positive-QTOFsplash10-0pbc-9300000000-0a84d96b572311a5688c2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anabaseine 10V, Negative-QTOFsplash10-0a4i-0900000000-f3a5d6f7bdd98367c2f02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anabaseine 20V, Negative-QTOFsplash10-0a4i-1900000000-8527957a90a24776dc5e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anabaseine 40V, Negative-QTOFsplash10-002f-7900000000-97a0e5b2d4ecaed8ce3e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anabaseine 10V, Positive-QTOFsplash10-03di-0900000000-ec9dd3a4861a20c6f98c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anabaseine 20V, Positive-QTOFsplash10-03di-0900000000-2257443463de74700e5d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anabaseine 40V, Positive-QTOFsplash10-055f-8900000000-9050cf9092ba4c02f2722021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anabaseine 10V, Negative-QTOFsplash10-0a4i-0900000000-af8dccf6654d8703148a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anabaseine 20V, Negative-QTOFsplash10-0a4i-1900000000-938a114d9caf833a533e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Anabaseine 40V, Negative-QTOFsplash10-056r-5900000000-7537e7f21623d1d8457d2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17923
KEGG Compound IDC16906
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnabaseine
METLIN IDNot Available
PubChem Compound18985
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]