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Showing metabocard for Vasicinone (HMDB0259770)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 22:38:26 UTC
Update Date2022-11-23 22:29:21 UTC
HMDB IDHMDB0259770
Secondary Accession NumbersNone
Metabolite Identification
Common NameVasicinone
Description3-hydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review very few articles have been published on 3-hydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Vasicinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Vasicinone 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 HMDB0259770 (Vasicinone)


  Mrv1533004161519342D          

 15 17  0  0  0  0            999 V2000
    1.5983   -3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0259770 (Vasicinone)

HMDB0259770
     RDKit          3D
VASICINONE
 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0602   -2.5831   -0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -1.3581   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -0.7865   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.5031   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.9300   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    0.4146   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    1.1365    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    0.5654    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    1.2657    0.2418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    0.7158    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -0.5949   -0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -0.9614   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.3498   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    1.3321    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    1.4713    1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -2.5572   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223   -1.5356   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559    0.8714    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    2.2035    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -1.4845    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -1.6470   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    0.3700    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    0.5334   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    2.3298   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    2.3818    1.8607 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11  2  1  0
  8  3  1  0
 14 10  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 12 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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3D SDF for HMDB0259770 (Vasicinone)


  Mrv1533004161519342D          

 15 17  0  0  0  0            999 V2000
    1.5983   -3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259770

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCN2C1=NC1=CC=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2

> <INCHI_KEY>
SDIVYZXRQHWCKF-UHFFFAOYSA-N

> <FORMULA>
C11H10N2O2

> <MOLECULAR_WEIGHT>
202.213

> <EXACT_MASS>
202.07422757

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.5872671590348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.2802596043333333

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.698010015330905

> <JCHEM_PKA_STRONGEST_BASIC>
2.790299477977619

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
56.63050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0259770 (Vasicinone)

HMDB0259770
     RDKit          3D
VASICINONE
 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0602   -2.5831   -0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -1.3581   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -0.7865   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.5031   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.9300   -0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8686    0.4146   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    1.1365    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    0.5654    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    1.2657    0.2418 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    0.7158    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -0.5949   -0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495   -0.9614   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1761    0.3498   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    1.3321    0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    1.4713    1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -2.5572   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6223   -1.5356   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8559    0.8714    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    2.2035    0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635   -1.4845    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -1.6470   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    0.3700    0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    0.5334   -1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    2.3298   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    2.3818    1.8607 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11  2  1  0
  8  3  1  0
 14 10  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
 12 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
 15 25  1  0
M  END
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PDB for HMDB0259770 (Vasicinone)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       2.983  -6.323   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.459  -4.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.554  -3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.459  -2.367   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.258  -0.533   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.258  -5.153   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0259770 (Vasicinone)

COMPND    HMDB0259770
HETATM    1  O1  UNL     1       0.060  -2.583  -0.534  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.060  -1.358  -0.287  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.314  -0.787  -0.210  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.473  -1.503  -0.394  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.726  -0.930  -0.317  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.869   0.415  -0.046  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.708   1.136   0.139  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.450   0.565   0.062  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.318   1.266   0.242  1.00  0.00           N  
HETATM   10  C8  UNL     1       0.910   0.716   0.169  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.045  -0.595  -0.095  1.00  0.00           N  
HETATM   12  C9  UNL     1       2.449  -0.961  -0.126  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.176   0.350  -0.306  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.260   1.332   0.338  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.589   1.471   1.694  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.369  -2.557  -0.607  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.622  -1.536  -0.469  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.856   0.871   0.016  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.785   2.204   0.355  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.764  -1.485   0.803  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.583  -1.647  -0.989  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.143   0.370   0.247  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.315   0.533  -1.393  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.270   2.330  -0.153  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.986   2.382   1.861  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   10
CONECT   10   11   14
CONECT   11   12
CONECT   12   13   20   21
CONECT   13   14   22   23
CONECT   14   15   24
CONECT   15   25
END
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SMILES for HMDB0259770 (Vasicinone)

OC1CCN2C1=NC1=CC=CC=C1C2=O
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INCHI for HMDB0259770 (Vasicinone)

InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H10N2O2
Average Molecular Weight202.213
Monoisotopic Molecular Weight202.07422757
IUPAC Name3-hydroxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one
Traditional Name3-hydroxy-1H,2H,3H-pyrrolo[2,1-b]quinazolin-9-one
CAS Registry NumberNot Available
SMILES
OC1CCN2C1=NC1=CC=CC=C1C2=O
InChI Identifier
InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2
InChI KeySDIVYZXRQHWCKF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • Quinazoline
  • Pyrimidone
  • Pyrimidine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Secondary alcohol
  • Azacycle
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.16ALOGPS
logP0.28ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.7ChemAxon
pKa (Strongest Basic)2.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.9 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.63 m³·mol⁻¹ChemAxon
Polarizability20.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+144.52732859911
AllCCS[M+H-H2O]+140.33232859911
AllCCS[M+Na]+149.55932859911
AllCCS[M+NH4]+148.43332859911
AllCCS[M-H]-146.05632859911
AllCCS[M+Na-2H]-145.87732859911
AllCCS[M+HCOO]-145.7732859911
DeepCCS[M+H]+137.31430932474
DeepCCS[M-H]-134.67330932474
DeepCCS[M-2H]-170.74130932474
DeepCCS[M+Na]+146.27930932474

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, 2022.3.26 minutes32390414
Predicted by Siyang on May 30, 20229.6093 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.57 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1239.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid281.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid113.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid170.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid289.4 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 Acid415.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)91.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid689.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid262.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1128.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid205.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid255.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate380.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA182.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water105.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
VASICINONEOC1CCN2C1=NC1=CC=CC=C1C2=O2866.2Standard polar33892256
VASICINONEOC1CCN2C1=NC1=CC=CC=C1C2=O2090.2Standard non polar33892256
VASICINONEOC1CCN2C1=NC1=CC=CC=C1C2=O2019.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Vasicinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0600-2900000000-f3ccfdc6a39ca808d4222021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vasicinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vasicinone GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Vasicinone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-0udi-0190000000-08cf84e49eb4fb8a6cc52021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-001i-1900000000-e2c31042fbc84b2148c22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-0udr-0970000000-46f91581a08cf8a6f8cd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-0019-1900000000-4079f45aae10e1d7e5072021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-0f79-0970000000-fe6f60687aa16b93c91e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-0f79-0970000000-e34e5bb637adbe7a73192021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-0udi-0190000000-719a1274f1ebfb96a5162021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-0f89-2900000000-babd15784f69d1d5ec922021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 10V, Positive-QTOFsplash10-0udr-0790000000-2756bc677632f96b6f3a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-0f89-2900000000-c2b4dbdfb07750c92b162021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 20V, Positive-QTOFsplash10-000i-0900000000-c5c7527e136e0a5d59ac2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-0019-0900000000-0b8147715dc4d55add132021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 40V, Positive-QTOFsplash10-0f89-0900000000-b059b24f0690494ad3892021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-0019-1900000000-a7e03d8ec9143e66d6712021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Vasicinone 6V, Positive-QTOFsplash10-0udi-0190000000-d2e8299bc7f857d602892021-09-20HMDB team, MONAView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID9825
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10242
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 ]