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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:50:29 UTC

Update Date

2021-09-26 22:57:36 UTC

HMDB ID

HMDB0247739

Secondary Accession Numbers

None

Metabolite Identification

Common Name

AB-Fubinaca

Description

AB-Fubinaca 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-Fubinaca. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ab-fubinaca is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically AB-Fubinaca 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

  Mrv1652309112102512D          

 27 29  0  0  0  0            999 V2000
    2.4820    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    1.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    0.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600   -0.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708   -1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148   -2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1202   -2.6979    0.0000 F   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0247739
     RDKit          3D
AB-Fubinaca
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.8733   -0.1536   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -0.0320    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -1.4084    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    0.8837    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883    0.4483   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    0.1249    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    0.2387    2.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -0.3303    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.2595    1.3622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -0.7579    0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.8420    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    0.3854    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    0.5143    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034    1.6815   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999    2.7449    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    3.9037    0.6300 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    2.5988    1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350    1.4480    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -1.1760   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -1.7805   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -2.1539   -2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -1.9019   -2.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.2885   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -0.9179   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    2.2690    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    2.8668    0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    2.9215   -0.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -1.1456   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    0.6075   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -0.0814   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    0.3812    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -1.5616    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -1.5208    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -2.1919   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.8991    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.4195   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -0.9219    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -1.7384    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -0.2942   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    1.8000   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    3.4504    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.3394    2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -1.9864   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -2.6270   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.1966   -3.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -1.1169   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    3.6157   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    2.5841    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  2  0
 24  8  1  0
 18 12  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
M  END

  Mrv1652309112102512D          

 27 29  0  0  0  0            999 V2000
    2.4820    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    1.8131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    0.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080    0.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600   -0.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5885   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1406   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6654   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708   -1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148   -2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3299   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1202   -2.6979    0.0000 F   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247739

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)

> <INCHI_KEY>
AKOOIMKXADOPDA-UHFFFAOYSA-N

> <FORMULA>
C20H21FN4O2

> <MOLECULAR_WEIGHT>
368.412

> <EXACT_MASS>
368.164854095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.067164287489874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({1-[(4-fluorophenyl)methyl]-1H-indazol-3-yl}formamido)-3-methylbutanamide

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.8746256516666673

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.782295663979252

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.645026290265264

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4783897745820075

> <JCHEM_POLAR_SURFACE_AREA>
90.00999999999999

> <JCHEM_REFRACTIVITY>
111.1175

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[(4-fluorophenyl)methyl]indazol-3-yl}formamido)-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247739
     RDKit          3D
AB-Fubinaca
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.8733   -0.1536   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -0.0320    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -1.4084    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    0.8837    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883    0.4483   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    0.1249    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    0.2387    2.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -0.3303    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.2595    1.3622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -0.7579    0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.8420    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    0.3854    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    0.5143    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034    1.6815   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999    2.7449    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    3.9037    0.6300 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    2.5988    1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350    1.4480    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -1.1760   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -1.7805   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -2.1539   -2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -1.9019   -2.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.2885   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -0.9179   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    2.2690    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    2.8668    0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    2.9215   -0.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -1.1456   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    0.6075   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -0.0814   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    0.3812    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -1.5616    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -1.5208    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -2.1919   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.8991    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.4195   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -0.9219    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -1.7384    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -0.2942   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    1.8000   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    3.4504    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.3394    2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -1.9864   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -2.6270   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.1966   -3.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -1.1169   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    3.6157   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    2.5841    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  2  0
 24  8  1  0
 18 12  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  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       4.633   1.075   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.967   0.305   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.967  -1.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.300   1.075   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.300   2.615   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.634   3.385   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       5.967   3.385   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       8.634   0.305   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.968   1.075   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.968   2.615   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.301   0.305   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.708   0.931   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      13.739  -0.214   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.969  -1.547   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.445  -3.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.414  -4.156   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.908  -3.836   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.432  -2.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.462  -1.227   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.270  -0.053   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.175  -1.298   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.707  -1.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.612  -2.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.986  -3.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.454  -3.951   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.549  -2.705   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0      18.891  -5.036   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   11                                                  
CONECT   20   13   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0247739
HETATM    1  C1  UNL     1       4.873  -0.154  -1.429  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.697  -0.032   0.046  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.520  -1.408   0.647  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.578   0.884   0.459  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.288   0.448  -0.047  1.00  0.00           N  
HETATM    6  C5  UNL     1       1.259   0.125   0.842  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.491   0.239   2.127  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.076  -0.330   0.511  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.134  -0.259   1.362  1.00  0.00           N  
HETATM   10  N3  UNL     1      -2.221  -0.758   0.840  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.542  -0.842   1.470  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.347   0.385   1.196  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.181   0.514   0.129  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.903   1.682  -0.074  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.800   2.745   0.795  1.00  0.00           C  
HETATM   16  F1  UNL     1      -6.491   3.904   0.630  1.00  0.00           F  
HETATM   17  C12 UNL     1      -4.949   2.599   1.873  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.235   1.448   2.076  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.904  -1.176  -0.382  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.647  -1.781  -1.352  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.118  -2.154  -2.566  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.791  -1.902  -2.792  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.010  -1.288  -1.825  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.548  -0.918  -0.617  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.876   2.269   0.005  1.00  0.00           C  
HETATM   26  N4  UNL     1       5.098   2.867   0.403  1.00  0.00           N  
HETATM   27  O2  UNL     1       3.071   2.922  -0.723  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.517  -1.146  -1.789  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.341   0.608  -2.016  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.959  -0.081  -1.730  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.635   0.381   0.471  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.178  -1.562   1.531  1.00  0.00           H  
HETATM   33  H6  UNL     1       3.481  -1.521   1.014  1.00  0.00           H  
HETATM   34  H7  UNL     1       4.791  -2.192  -0.082  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.564   0.899   1.569  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.186   0.420  -1.052  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.432  -0.922   2.565  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.076  -1.738   1.094  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.294  -0.294  -0.577  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.571   1.800  -0.917  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.875   3.450   2.558  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.573   1.339   2.919  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.713  -1.986  -1.174  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.745  -2.627  -3.297  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.367  -2.197  -3.752  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.032  -1.117  -2.013  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.496   3.616  -0.183  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.611   2.584   1.259  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32   33   34
CONECT    4    5   25   35
CONECT    5    6   36
CONECT    6    7    7    8
CONECT    8    9    9   24
CONECT    9   10
CONECT   10   11   19
CONECT   11   12   37   38
CONECT   12   13   13   18
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   17
CONECT   17   18   18   41
CONECT   18   42
CONECT   19   20   20   24
CONECT   20   21   43
CONECT   21   22   22   44
CONECT   22   23   45
CONECT   23   24   24   46
CONECT   25   26   27   27
CONECT   26   47   48
END

HMDB0247739
     RDKit          3D
AB-Fubinaca
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.8733   -0.1536   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973   -0.0320    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196   -1.4084    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    0.8837    0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883    0.4483   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    0.1249    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    0.2387    2.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760   -0.3303    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.2595    1.3622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -0.7579    0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.8420    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    0.3854    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    0.5143    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034    1.6815   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7999    2.7449    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4907    3.9037    0.6300 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9489    2.5988    1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350    1.4480    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036   -1.1760   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -1.7805   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -2.1539   -2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -1.9019   -2.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.2885   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -0.9179   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758    2.2690    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    2.8668    0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    2.9215   -0.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171   -1.1456   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407    0.6075   -2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585   -0.0814   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351    0.3812    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -1.5616    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -1.5208    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -2.1919   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.8991    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    0.4195   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -0.9219    2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -1.7384    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -0.2942   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    1.8000   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746    3.4504    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726    1.3394    2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -1.9864   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -2.6270   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.1966   -3.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0315   -1.1169   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    3.6157   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    2.5841    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  2  0
 24  8  1  0
 18 12  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1-Amino-3-methyl-1-oxobutan-2-yl)-1-(4-fluorobenzyl)-1H-indazole-3-carboxamide	MeSH
AB-fubinaca	MeSH

Chemical Formula

C₂₀H₂₁FN₄O₂

Average Molecular Weight

368.412

Monoisotopic Molecular Weight

368.164854095

IUPAC Name

2-({1-[(4-fluorophenyl)methyl]-1H-indazol-3-yl}formamido)-3-methylbutanamide

Traditional Name

2-({1-[(4-fluorophenyl)methyl]indazol-3-yl}formamido)-3-methylbutanamide

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(N)=O

InChI Identifier

InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)

InChI Key

AKOOIMKXADOPDA-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

Valine or derivatives
N-acyl-alpha amino acid or derivatives
Indazole-3-carboxamide
Benzopyrazole
Indazole
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Azole
Heteroaromatic compound
Pyrazole
Secondary carboxylic acid amide
Carboxamide group
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organofluoride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
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	2.44	ALOGPS
logP	2.87	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.65	ChemAxon
pKa (Strongest Basic)	-0.48	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	6	ChemAxon
Refractivity	111.12 m³·mol⁻¹	ChemAxon
Polarizability	38.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	218.292	30932474
DeepCCS	[M+Na]+	193.502	30932474
AllCCS	[M+H]+	186.9	32859911
AllCCS	[M+H-H2O]+	184.2	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	188.5	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
AB-Fubinaca	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(N)=O	4102.1	Standard polar	33892256
AB-Fubinaca	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(N)=O	2879.9	Standard non polar	33892256
AB-Fubinaca	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(N)=O	3184.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
AB-Fubinaca,1TMS,isomer #1	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N[Si](C)(C)C	3021.7	Semi standard non polar	33892256
AB-Fubinaca,1TMS,isomer #1	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N[Si](C)(C)C	2878.4	Standard non polar	33892256
AB-Fubinaca,1TMS,isomer #1	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N[Si](C)(C)C	3981.0	Standard polar	33892256
AB-Fubinaca,1TMS,isomer #2	CC(C)C(C(N)=O)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	3014.1	Semi standard non polar	33892256
AB-Fubinaca,1TMS,isomer #2	CC(C)C(C(N)=O)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	2807.4	Standard non polar	33892256
AB-Fubinaca,1TMS,isomer #2	CC(C)C(C(N)=O)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	4152.7	Standard polar	33892256
AB-Fubinaca,2TMS,isomer #1	CC(C)C(C(=O)N[Si](C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	3002.0	Semi standard non polar	33892256
AB-Fubinaca,2TMS,isomer #1	CC(C)C(C(=O)N[Si](C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	2891.2	Standard non polar	33892256
AB-Fubinaca,2TMS,isomer #1	CC(C)C(C(=O)N[Si](C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	3644.9	Standard polar	33892256
AB-Fubinaca,2TMS,isomer #2	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3088.0	Semi standard non polar	33892256
AB-Fubinaca,2TMS,isomer #2	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N([Si](C)(C)C)[Si](C)(C)C	2975.2	Standard non polar	33892256
AB-Fubinaca,2TMS,isomer #2	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N([Si](C)(C)C)[Si](C)(C)C	3808.1	Standard polar	33892256
AB-Fubinaca,3TMS,isomer #1	CC(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	3124.8	Semi standard non polar	33892256
AB-Fubinaca,3TMS,isomer #1	CC(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	3020.2	Standard non polar	33892256
AB-Fubinaca,3TMS,isomer #1	CC(C)C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	3476.0	Standard polar	33892256
AB-Fubinaca,1TBDMS,isomer #1	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N[Si](C)(C)C(C)(C)C	3234.3	Semi standard non polar	33892256
AB-Fubinaca,1TBDMS,isomer #1	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N[Si](C)(C)C(C)(C)C	3054.8	Standard non polar	33892256
AB-Fubinaca,1TBDMS,isomer #1	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N[Si](C)(C)C(C)(C)C	4037.0	Standard polar	33892256
AB-Fubinaca,1TBDMS,isomer #2	CC(C)C(C(N)=O)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3244.3	Semi standard non polar	33892256
AB-Fubinaca,1TBDMS,isomer #2	CC(C)C(C(N)=O)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2989.2	Standard non polar	33892256
AB-Fubinaca,1TBDMS,isomer #2	CC(C)C(C(N)=O)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	4183.4	Standard polar	33892256
AB-Fubinaca,2TBDMS,isomer #1	CC(C)C(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3381.1	Semi standard non polar	33892256
AB-Fubinaca,2TBDMS,isomer #1	CC(C)C(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3246.4	Standard non polar	33892256
AB-Fubinaca,2TBDMS,isomer #1	CC(C)C(C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3797.5	Standard polar	33892256
AB-Fubinaca,2TBDMS,isomer #2	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.0	Semi standard non polar	33892256
AB-Fubinaca,2TBDMS,isomer #2	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3294.7	Standard non polar	33892256
AB-Fubinaca,2TBDMS,isomer #2	CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3900.5	Standard polar	33892256
AB-Fubinaca,3TBDMS,isomer #1	CC(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3682.1	Semi standard non polar	33892256
AB-Fubinaca,3TBDMS,isomer #1	CC(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3513.9	Standard non polar	33892256
AB-Fubinaca,3TBDMS,isomer #1	CC(C)C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C(C)(C)C	3665.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - AB-Fubinaca GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbc-4963000000-94577bc576d299d85ffa	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AB-Fubinaca 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-Fubinaca 10V, Negative-QTOF	splash10-014i-0049000000-dd8553c2092da01c3b7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-Fubinaca 20V, Negative-QTOF	splash10-004i-2193000000-88fabc012258f032c686	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-Fubinaca 40V, Negative-QTOF	splash10-006y-5930000000-969e16a891cf407731ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-Fubinaca 10V, Positive-QTOF	splash10-0uxr-0139000000-dad6f19a65c39f67874c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-Fubinaca 20V, Positive-QTOF	splash10-0pdi-0790000000-2d08fa6b0a3864debbfb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AB-Fubinaca 40V, Positive-QTOF	splash10-0a4i-2910000000-5b1efd3fe6167d495378	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

52085249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86567357

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-Fubinaca (HMDB0247739)

MOL for HMDB0247739 (AB-Fubinaca)

3D MOL for HMDB0247739 (AB-Fubinaca)

3D SDF for HMDB0247739 (AB-Fubinaca)

3D-SDF for HMDB0247739 (AB-Fubinaca)

PDB for HMDB0247739 (AB-Fubinaca)

3D PDB for HMDB0247739 (AB-Fubinaca)

SMILES for HMDB0247739 (AB-Fubinaca)

INCHI for HMDB0247739 (AB-Fubinaca)

Structure for HMDB0247739 (AB-Fubinaca)

3D Structure for HMDB0247739 (AB-Fubinaca)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra