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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:16:19 UTC

Update Date

2021-09-26 23:09:06 UTC

HMDB ID

HMDB0254816

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate

Description

Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate, also known as amb-fubinaca or fub-amb, 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 very few articles have been published on Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl (1-(4-fluorobenzyl)-1h-indazole-3-carbonyl)-l-valinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate 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


  Mrv1652309112116162D          

 28 30  0  0  0  0            999 V2000
    7.1162    2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    2.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    0.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2989    1.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8509    0.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4384    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1413   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6714    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261   -1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3057   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111   -1.7418    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
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0254816
     RDKit          3D
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.7198    1.1955    2.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499    1.2301    1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.6287    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -0.0259    2.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.7033   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -0.0497   -0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    0.5357   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    1.8076   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.0093   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.5960   -1.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.1387   -1.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    0.2026   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    0.9704   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    0.3806    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.1248    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    2.4846    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    3.2494    1.8536 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147    3.0751    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.3352   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -1.2711   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -2.3570   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -3.4133    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -3.3676    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.2664    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -1.1993   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    0.1015   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.1728   -2.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -1.2896   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435    2.2655    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574    0.7821    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    0.6096    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.7445   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -1.0509    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.8384   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.6870   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -0.7119    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366    0.5922    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    4.1480    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    2.8164   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -2.3921   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -4.2634    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -4.1964    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.2256    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768    0.7249   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.7626   -2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    1.0791   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    0.2212   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -1.5450    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   -1.3810   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -2.0120   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 25  9  1  0
 19 13  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END


  Mrv1652309112116162D          

 28 30  0  0  0  0            999 V2000
    7.1162    2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    2.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    2.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6873    0.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    1.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2989    1.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8509    0.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4384    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933   -0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1413   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343   -1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0794   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6314    0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6714    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1563    0.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261   -1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3057   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8207   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111   -1.7418    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
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254816

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)

> <INCHI_KEY>
FRFFLYJQPCIIQB-UHFFFAOYSA-N

> <FORMULA>
C21H22FN3O3

> <MOLECULAR_WEIGHT>
383.423

> <EXACT_MASS>
383.164519743

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.85609651281885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.827462321333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.665834172656368

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4797506178283798

> <JCHEM_POLAR_SURFACE_AREA>
73.22

> <JCHEM_REFRACTIVITY>
114.0644

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.26e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254816
     RDKit          3D
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.7198    1.1955    2.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499    1.2301    1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.6287    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -0.0259    2.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.7033   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -0.0497   -0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    0.5357   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    1.8076   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.0093   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.5960   -1.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.1387   -1.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    0.2026   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    0.9704   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    0.3806    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.1248    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    2.4846    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    3.2494    1.8536 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147    3.0751    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.3352   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -1.2711   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -2.3570   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -3.4133    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -3.3676    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.2664    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -1.1993   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    0.1015   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.1728   -2.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -1.2896   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435    2.2655    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574    0.7821    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    0.6096    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.7445   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -1.0509    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.8384   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.6870   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -0.7119    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366    0.5922    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    4.1480    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    2.8164   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -2.3921   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -4.2634    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -4.1964    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.2256    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768    0.7249   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.7626   -2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    1.0791   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    0.2212   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -1.5450    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   -1.3810   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -2.0120   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 25  9  1  0
 19 13  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 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      13.284   5.169   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.950   4.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.616   5.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.950   2.859   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.616   2.089   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.616   0.549   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.283   2.859   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.949   2.089   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      13.284   2.089   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.617   2.859   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.617   4.399   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      15.951   2.089   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      17.358   2.716   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      18.388   1.571   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      17.618   0.238   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.094  -1.227   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.064  -2.371   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.557  -2.051   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.082  -0.587   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.112   0.558   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.920   1.732   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.825   0.486   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.357   0.647   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.262  -0.599   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.635  -2.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.104  -2.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.199  -0.920   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0      23.541  -3.251   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   12                                                  
CONECT   21   14   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0254816
HETATM    1  C1  UNL     1      -5.720   1.195   2.959  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.150   1.230   1.687  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.984   0.629   1.300  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.346  -0.026   2.162  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.430   0.703  -0.072  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.172  -0.050  -0.144  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.973   0.536  -0.502  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.041   1.808  -0.781  1.00  0.00           O  
HETATM    9  C5  UNL     1       0.357  -0.009  -0.629  1.00  0.00           C  
HETATM   10  N2  UNL     1       1.412   0.596  -1.249  1.00  0.00           N  
HETATM   11  N3  UNL     1       2.489  -0.139  -1.181  1.00  0.00           N  
HETATM   12  C6  UNL     1       3.787   0.203  -1.726  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.609   0.970  -0.768  1.00  0.00           C  
HETATM   14  C8  UNL     1       5.499   0.381   0.099  1.00  0.00           C  
HETATM   15  C9  UNL     1       6.247   1.125   0.981  1.00  0.00           C  
HETATM   16  C10 UNL     1       6.111   2.485   1.004  1.00  0.00           C  
HETATM   17  F1  UNL     1       6.826   3.249   1.854  1.00  0.00           F  
HETATM   18  C11 UNL     1       5.215   3.075   0.130  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.468   2.335  -0.749  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.221  -1.271  -0.516  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.015  -2.357  -0.179  1.00  0.00           C  
HETATM   22  C15 UNL     1       2.486  -3.413   0.531  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.158  -3.368   0.896  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.379  -2.266   0.545  1.00  0.00           C  
HETATM   25  C18 UNL     1       0.866  -1.199  -0.159  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.460   0.101  -1.010  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.898   0.173  -2.431  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.840  -1.290  -0.619  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.844   2.265   3.289  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.757   0.782   2.963  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.154   0.610   3.702  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.182   1.744  -0.350  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.276  -1.051   0.079  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.666   0.838  -2.652  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.347  -0.687  -2.064  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.628  -0.712   0.098  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.937   0.592   1.644  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.095   4.148   0.135  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.780   2.816  -1.417  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.052  -2.392  -0.469  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.099  -4.263   0.797  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.744  -4.196   1.453  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.653  -2.226   0.844  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.377   0.725  -1.025  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.331  -0.763  -2.649  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.277   1.079  -2.557  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.711   0.221  -3.181  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.335  -1.545   0.334  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.943  -1.381  -0.393  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.638  -2.012  -1.428  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   26   32
CONECT    6    7   33
CONECT    7    8    8    9
CONECT    9   10   10   25
CONECT   10   11
CONECT   11   12   20
CONECT   12   13   34   35
CONECT   13   14   14   19
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   18
CONECT   18   19   19   38
CONECT   19   39
CONECT   20   21   21   25
CONECT   21   22   40
CONECT   22   23   23   41
CONECT   23   24   42
CONECT   24   25   25   43
CONECT   26   27   28   44
CONECT   27   45   46   47
CONECT   28   48   49   50
END

HMDB0254816
     RDKit          3D
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.7198    1.1955    2.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499    1.2301    1.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.6287    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -0.0259    2.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    0.7033   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724   -0.0497   -0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    0.5357   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0414    1.8076   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.0093   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122    0.5960   -1.2487 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.1387   -1.1812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    0.2026   -1.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6090    0.9704   -0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986    0.3806    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.1248    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    2.4846    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    3.2494    1.8536 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147    3.0751    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.3352   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206   -1.2711   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -2.3570   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861   -3.4133    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -3.3676    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.2664    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -1.1993   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4604    0.1015   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.1728   -2.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8402   -1.2896   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8435    2.2655    3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574    0.7821    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1536    0.6096    3.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822    1.7445   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -1.0509    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.8384   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.6870   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -0.7119    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366    0.5922    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0948    4.1480    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    2.8164   -1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -2.3921   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -4.2634    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -4.1964    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533   -2.2256    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3768    0.7249   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.7626   -2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    1.0791   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    0.2212   -3.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -1.5450    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   -1.3810   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381   -2.0120   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 26 28  1  0
 25  9  1  0
 19 13  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
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 26 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinic acid	Generator
AMB-fubinaca	MeSH
FUB-amb	MeSH
Methyl 2-(1-(4-fluorobenzyl)-1H-indazole-3-carboxamido)-3-methylbutanoate	MeSH

Chemical Formula

C₂₁H₂₂FN₃O₃

Average Molecular Weight

383.423

Monoisotopic Molecular Weight

383.164519743

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)

InChI Key

FRFFLYJQPCIIQB-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
Alpha-amino acid ester
Indazole-3-carboxamide
Indazole
Benzopyrazole
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
Halobenzene
Fluorobenzene
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Heteroaromatic compound
Methyl ester
Pyrazole
Azole
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	3.44	ALOGPS
logP	3.83	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.67	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.06 m³·mol⁻¹	ChemAxon
Polarizability	39.86 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]-	222.135	30932474
DeepCCS	[M+Na]+	197.207	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	192.6	32859911
AllCCS	[M+HCOO]-	192.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate	COC(=O)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)C	3889.6	Standard polar	33892256
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate	COC(=O)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)C	2640.3	Standard non polar	33892256
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate	COC(=O)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)C	2899.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate,1TMS,isomer #1	COC(=O)C(C(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	2837.3	Semi standard non polar	33892256
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate,1TMS,isomer #1	COC(=O)C(C(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	2739.8	Standard non polar	33892256
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate,1TMS,isomer #1	COC(=O)C(C(C)C)N(C(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)[Si](C)(C)C	3631.2	Standard polar	33892256
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate,1TBDMS,isomer #1	COC(=O)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	3030.6	Semi standard non polar	33892256
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate,1TBDMS,isomer #1	COC(=O)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	2932.7	Standard non polar	33892256
Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate,1TBDMS,isomer #1	COC(=O)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	3698.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi0-3966000000-2517aac4b052c3b6b00c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate 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 - Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate 10V, Positive-QTOF	splash10-0udi-0149000000-682763d7acf909843cdb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate 20V, Positive-QTOF	splash10-0pdi-0790000000-3a7f09da0a9030d46c6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate 40V, Positive-QTOF	splash10-0a4i-2930000000-fbe4e1e93acaa8311d2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate 10V, Negative-QTOF	splash10-003r-0079000000-e585533d32b72ad34664	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate 20V, Negative-QTOF	splash10-004i-0193000000-05b4406dc5e3efb8cf04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate 40V, Negative-QTOF	splash10-00fs-3972000000-bd3707d883fd92390ec9	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

32055540

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119058044

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 Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate (HMDB0254816)

MOL for HMDB0254816 (Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate)

3D MOL for HMDB0254816 (Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate)

3D SDF for HMDB0254816 (Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate)

3D-SDF for HMDB0254816 (Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate)

PDB for HMDB0254816 (Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate)

3D PDB for HMDB0254816 (Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate)

SMILES for HMDB0254816 (Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate)

INCHI for HMDB0254816 (Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate)

Structure for HMDB0254816 (Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate)

3D Structure for HMDB0254816 (Methyl (1-(4-fluorobenzyl)-1H-indazole-3-carbonyl)-L-valinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra