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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:52:15 UTC

Update Date

2021-09-26 22:57:36 UTC

HMDB ID

HMDB0247743

Secondary Accession Numbers

None

Metabolite Identification

Common Name

AB-Pinaca

Description

AB-Pinaca belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on AB-Pinaca. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ab-pinaca is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically AB-Pinaca 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0247743
     RDKit          3D
AB-Pinaca
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.8801    2.5611    1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    1.6674    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    1.1958   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.4128    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    0.0021   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.7693   -0.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -0.2836   -0.7474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.2494   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.1009   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -2.1285   -0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    0.1615   -0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.2575   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    0.8784   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    1.0971   -1.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771    1.2297   -2.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    1.0456    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    1.2046    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    2.3830    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -2.4364   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -3.7505   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -4.7702   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -4.4381   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -3.1306   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -2.1060   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    3.0069    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    2.0162    2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257    3.4297    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0241    0.7432    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    2.2323    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.5581   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    2.1051   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    1.0377    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.5158    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426   -0.5328   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    0.9632   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    1.0286   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -0.7376    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    2.0663   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102    0.2991   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    0.4469    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    0.3712    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    1.1554    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413    2.1974    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    3.0959    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    2.2717    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810    2.7756    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -3.9870   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -5.7764   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -5.2805   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -2.9033   -1.0406 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
M  END

  Mrv1652309112102522D          

 24 25  0  0  0  0            999 V2000
   -2.0504    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299    1.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384    2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    2.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    2.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329   -0.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    0.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -1.4061    0.0000 N   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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247743

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCN1N=C(C(=O)NC(C(C)C)C(N)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N4O2/c1-4-5-8-11-22-14-10-7-6-9-13(14)16(21-22)18(24)20-15(12(2)3)17(19)23/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H2,19,23)(H,20,24)

> <INCHI_KEY>
GIMHPAQOAAZSHS-UHFFFAOYSA-N

> <FORMULA>
C18H26N4O2

> <MOLECULAR_WEIGHT>
330.432

> <EXACT_MASS>
330.205576093

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.65347172826864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-2-[(1-pentyl-1H-indazol-3-yl)formamido]butanamide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.7759182776666664

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.88136678984974

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.658282980687186

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43308429128365666

> <JCHEM_POLAR_SURFACE_AREA>
90.01

> <JCHEM_REFRACTIVITY>
104.76309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-[(1-pentylindazol-3-yl)formamido]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247743
     RDKit          3D
AB-Pinaca
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.8801    2.5611    1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    1.6674    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    1.1958   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.4128    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    0.0021   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.7693   -0.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -0.2836   -0.7474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.2494   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.1009   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -2.1285   -0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    0.1615   -0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.2575   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    0.8784   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    1.0971   -1.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771    1.2297   -2.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    1.0456    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    1.2046    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    2.3830    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -2.4364   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -3.7505   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -4.7702   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -4.4381   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -3.1306   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -2.1060   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    3.0069    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    2.0162    2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257    3.4297    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0241    0.7432    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    2.2323    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.5581   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    2.1051   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    1.0377    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.5158    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426   -0.5328   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    0.9632   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    1.0286   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -0.7376    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    2.0663   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102    0.2991   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    0.4469    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    0.3712    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    1.1554    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413    2.1974    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    3.0959    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    2.2717    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810    2.7756    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -3.9870   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -5.7764   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -5.2805   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -2.9033   -1.0406 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.827   2.982   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.296   3.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.391   1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.141   2.058   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.046   0.812   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.578   0.973   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.348   2.307   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.872   3.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.902   4.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.409   4.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.884   3.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.854   1.987   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.015   0.455   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.608  -0.171   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.349  -0.315   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.682   0.455   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       6.349  -1.855   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.682  -2.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.016  -4.935   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.349  -4.935   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.016  -0.315   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      10.350  -2.625   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    6                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0247743
HETATM    1  C1  UNL     1       4.880   2.561   1.809  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.666   1.667   0.906  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.886   1.196  -0.297  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.653   0.413   0.100  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.967   0.002  -1.198  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.750  -0.769  -0.914  1.00  0.00           N  
HETATM    7  N2  UNL     1       0.533  -0.284  -0.747  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.357  -1.249  -0.503  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.809  -1.101  -0.264  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.490  -2.129  -0.049  1.00  0.00           O  
HETATM   11  N3  UNL     1      -2.435   0.162  -0.273  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.853   0.257  -0.035  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.570   0.878  -1.176  1.00  0.00           C  
HETATM   14  N4  UNL     1      -5.948   1.097  -1.222  1.00  0.00           N  
HETATM   15  O2  UNL     1      -3.877   1.230  -2.170  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.043   1.046   1.242  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.511   1.205   1.584  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.372   2.383   1.217  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.344  -2.436  -0.514  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.035  -3.751  -0.325  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.892  -4.770  -0.392  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.220  -4.438  -0.654  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.599  -3.131  -0.842  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.680  -2.106  -0.777  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.025   3.007   1.269  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.544   2.016   2.728  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.526   3.430   2.132  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.024   0.743   1.441  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.542   2.232   0.514  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.533   0.558  -0.906  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.534   2.105  -0.829  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.962   1.038   0.678  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.954  -0.516   0.629  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.643  -0.533  -1.868  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.705   0.963  -1.712  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.879   1.029  -0.450  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.258  -0.738   0.129  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.315   2.066  -1.268  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.610   0.299  -1.210  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.594   0.447   2.061  1.00  0.00           H  
HETATM   41  H17 UNL     1      -6.086   0.371   1.131  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.690   1.155   2.682  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.841   2.197   1.176  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.895   3.096   1.892  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.345   2.272   1.622  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.281   2.776   0.184  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.071  -3.987  -0.123  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.579  -5.776  -0.243  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.903  -5.281  -0.694  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.620  -2.903  -1.041  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   24
CONECT    7    8    8
CONECT    8    9   19
CONECT    9   10   10   11
CONECT   11   12   36
CONECT   12   13   16   37
CONECT   13   14   15   15
CONECT   14   38   39
CONECT   16   17   18   40
CONECT   17   41   42   43
CONECT   18   44   45   46
CONECT   19   20   20   24
CONECT   20   21   47
CONECT   21   22   22   48
CONECT   22   23   49
CONECT   23   24   24   50
END

HMDB0247743
     RDKit          3D
AB-Pinaca
 50 51  0  0  0  0  0  0  0  0999 V2000
    4.8801    2.5611    1.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656    1.6674    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    1.1958   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.4128    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    0.0021   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501   -0.7693   -0.9140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -0.2836   -0.7474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.2494   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091   -1.1009   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4899   -2.1285   -0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    0.1615   -0.2726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    0.2575   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696    0.8784   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9479    1.0971   -1.2221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771    1.2297   -2.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431    1.0456    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5110    1.2046    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3721    2.3830    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -2.4364   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -3.7505   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -4.7702   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -4.4381   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -3.1306   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -2.1060   -0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    3.0069    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5445    2.0162    2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257    3.4297    2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0241    0.7432    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    2.2323    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.5581   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    2.1051   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    1.0377    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.5158    0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426   -0.5328   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051    0.9632   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    1.0286   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582   -0.7376    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    2.0663   -1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102    0.2991   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    0.4469    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859    0.3712    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    1.1554    2.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8413    2.1974    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    3.0959    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    2.2717    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810    2.7756    0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -3.9870   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786   -5.7764   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -5.2805   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -2.9033   -1.0406 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24  6  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₆N₄O₂

Average Molecular Weight

330.432

Monoisotopic Molecular Weight

330.205576093

IUPAC Name

3-methyl-2-[(1-pentyl-1H-indazol-3-yl)formamido]butanamide

Traditional Name

3-methyl-2-[(1-pentylindazol-3-yl)formamido]butanamide

CAS Registry Number

Not Available

SMILES

CCCCCN1N=C(C(=O)NC(C(C)C)C(N)=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C18H26N4O2/c1-4-5-8-11-22-14-10-7-6-9-13(14)16(21-22)18(24)20-15(12(2)3)17(19)23/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H2,19,23)(H,20,24)

InChI Key

GIMHPAQOAAZSHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Valine or derivatives
Indazole-3-carboxamide
Benzopyrazole
Indazole
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
Fatty amide
Fatty acyl
Benzenoid
Azole
Heteroaromatic compound
Pyrazole
Carboxamide group
Primary carboxylic acid amide
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.88	ALOGPS
logP	2.78	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.66	ChemAxon
pKa (Strongest Basic)	-0.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.01 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	104.76 m³·mol⁻¹	ChemAxon
Polarizability	37.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	216.685	30932474
DeepCCS	[M+Na]+	192.013	30932474
AllCCS	[M+H]+	180.3	32859911
AllCCS	[M+H-H2O]+	177.5	32859911
AllCCS	[M+NH4]+	182.8	32859911
AllCCS	[M+Na]+	183.6	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	181.3	32859911
AllCCS	[M+HCOO]-	181.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
AB-Pinaca	CCCCCN1N=C(C(=O)NC(C(C)C)C(N)=O)C2=CC=CC=C12	3688.4	Standard polar	33892256
AB-Pinaca	CCCCCN1N=C(C(=O)NC(C(C)C)C(N)=O)C2=CC=CC=C12	2665.0	Standard non polar	33892256
AB-Pinaca	CCCCCN1N=C(C(=O)NC(C(C)C)C(N)=O)C2=CC=CC=C12	2840.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
AB-Pinaca,1TMS,isomer #1	CCCCCN1N=C(C(=O)NC(C(=O)N[Si](C)(C)C)C(C)C)C2=CC=CC=C21	2754.8	Semi standard non polar	33892256
AB-Pinaca,1TMS,isomer #1	CCCCCN1N=C(C(=O)NC(C(=O)N[Si](C)(C)C)C(C)C)C2=CC=CC=C21	2666.8	Standard non polar	33892256
AB-Pinaca,1TMS,isomer #1	CCCCCN1N=C(C(=O)NC(C(=O)N[Si](C)(C)C)C(C)C)C2=CC=CC=C21	3716.8	Standard polar	33892256
AB-Pinaca,1TMS,isomer #2	CCCCCN1N=C(C(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C)C2=CC=CC=C21	2745.7	Semi standard non polar	33892256
AB-Pinaca,1TMS,isomer #2	CCCCCN1N=C(C(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C)C2=CC=CC=C21	2614.5	Standard non polar	33892256
AB-Pinaca,1TMS,isomer #2	CCCCCN1N=C(C(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C)C2=CC=CC=C21	3888.5	Standard polar	33892256
AB-Pinaca,2TMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2=CC=CC=C21	2702.5	Semi standard non polar	33892256
AB-Pinaca,2TMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2=CC=CC=C21	2711.6	Standard non polar	33892256
AB-Pinaca,2TMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2=CC=CC=C21	3354.2	Standard polar	33892256
AB-Pinaca,2TMS,isomer #2	CCCCCN1N=C(C(=O)NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C2=CC=CC=C21	2804.7	Semi standard non polar	33892256
AB-Pinaca,2TMS,isomer #2	CCCCCN1N=C(C(=O)NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C2=CC=CC=C21	2771.8	Standard non polar	33892256
AB-Pinaca,2TMS,isomer #2	CCCCCN1N=C(C(=O)NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)C2=CC=CC=C21	3538.4	Standard polar	33892256
AB-Pinaca,3TMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2=CC=CC=C21	2834.4	Semi standard non polar	33892256
AB-Pinaca,3TMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2=CC=CC=C21	2847.2	Standard non polar	33892256
AB-Pinaca,3TMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)C2=CC=CC=C21	3215.4	Standard polar	33892256
AB-Pinaca,1TBDMS,isomer #1	CCCCCN1N=C(C(=O)NC(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C2=CC=CC=C21	2956.0	Semi standard non polar	33892256
AB-Pinaca,1TBDMS,isomer #1	CCCCCN1N=C(C(=O)NC(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C2=CC=CC=C21	2848.2	Standard non polar	33892256
AB-Pinaca,1TBDMS,isomer #1	CCCCCN1N=C(C(=O)NC(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)C2=CC=CC=C21	3753.5	Standard polar	33892256
AB-Pinaca,1TBDMS,isomer #2	CCCCCN1N=C(C(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	2968.4	Semi standard non polar	33892256
AB-Pinaca,1TBDMS,isomer #2	CCCCCN1N=C(C(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	2797.1	Standard non polar	33892256
AB-Pinaca,1TBDMS,isomer #2	CCCCCN1N=C(C(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3913.5	Standard polar	33892256
AB-Pinaca,2TBDMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3079.3	Semi standard non polar	33892256
AB-Pinaca,2TBDMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3063.9	Standard non polar	33892256
AB-Pinaca,2TBDMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3516.9	Standard polar	33892256
AB-Pinaca,2TBDMS,isomer #2	CCCCCN1N=C(C(=O)NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C2=CC=CC=C21	3239.4	Semi standard non polar	33892256
AB-Pinaca,2TBDMS,isomer #2	CCCCCN1N=C(C(=O)NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C2=CC=CC=C21	3098.1	Standard non polar	33892256
AB-Pinaca,2TBDMS,isomer #2	CCCCCN1N=C(C(=O)NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)C2=CC=CC=C21	3630.6	Standard polar	33892256
AB-Pinaca,3TBDMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3393.6	Semi standard non polar	33892256
AB-Pinaca,3TBDMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3348.9	Standard non polar	33892256
AB-Pinaca,3TBDMS,isomer #1	CCCCCN1N=C(C(=O)N(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3441.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - AB-Pinaca GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n3-7491000000-d861aeff7a222abc9bae	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AB-Pinaca GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-Pinaca 10V, Positive-QTOF	splash10-001i-0039000000-367318d05b3f76099554	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-Pinaca 20V, Positive-QTOF	splash10-014r-1983000000-4f5f5deb8191d8d22c0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-Pinaca 40V, Positive-QTOF	splash10-0007-8900000000-c4fdd891d392f7fb65f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-Pinaca 10V, Negative-QTOF	splash10-004i-0009000000-fccd281b34c07dfdda85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-Pinaca 20V, Negative-QTOF	splash10-016u-3497000000-89d204cca9e03a595aa3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-Pinaca 40V, Negative-QTOF	splash10-0006-4900000000-091e9bcb4f88c102ba67	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52084446

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86567422

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for AB-Pinaca (HMDB0247743)

MOL for HMDB0247743 (AB-Pinaca)

3D MOL for HMDB0247743 (AB-Pinaca)

3D SDF for HMDB0247743 (AB-Pinaca)

3D-SDF for HMDB0247743 (AB-Pinaca)

PDB for HMDB0247743 (AB-Pinaca)

3D PDB for HMDB0247743 (AB-Pinaca)

SMILES for HMDB0247743 (AB-Pinaca)

INCHI for HMDB0247743 (AB-Pinaca)

Structure for HMDB0247743 (AB-Pinaca)

3D Structure for HMDB0247743 (AB-Pinaca)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra