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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:02:04 UTC

Update Date

2021-09-26 23:00:28 UTC

HMDB ID

HMDB0249523

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cabotegravir

Description

Cabotegravir belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof. Based on a literature review a significant number of articles have been published on Cabotegravir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cabotegravir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cabotegravir 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

  Mrv1652309112106022D          

 29 32  0  0  0  0            999 V2000
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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
 22 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END

HMDB0249523
     RDKit          3D
Cabotegravir
 46 49  0  0  0  0  0  0  0  0999 V2000
   -6.2538    0.6440    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298    0.4982   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731    1.7428   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450    1.6651   -1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    1.3301   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.7102   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.0665   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.2713   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -1.0018    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -1.1462   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.7464   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.6922    0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -1.7635   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -0.4138   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    0.7449    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.9892   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    2.0964   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    3.3157   -0.8633 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    0.9407   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968   -0.2910   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455   -1.4300   -1.1768 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -1.5232    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -2.1824    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.2924    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -1.8002    2.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -0.5667    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -0.3380    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -0.7847    2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.4182    0.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    1.1640    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268   -0.4004    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485    1.1534    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553   -0.3978   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904    1.6155   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    2.6396   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    2.2751   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    1.4621   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -0.0127   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    0.1271   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -2.0385    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -2.3650    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -2.3324   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    0.7242    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    2.9054    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    1.0088   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.3382    3.4182 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29  2  1  0
 29  5  1  0
 26  7  1  0
 20 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 25 46  1  0
M  END

  Mrv1652309112106022D          

 29 32  0  0  0  0            999 V2000
    3.8974   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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
 22 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249523

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)

> <INCHI_KEY>
WCWSTNLSLKSJPK-UHFFFAOYSA-N

> <FORMULA>
C19H17F2N3O5

> <MOLECULAR_WEIGHT>
405.358

> <EXACT_MASS>
405.113626985

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.91111215077412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0^{3,7}]trideca-9,12-diene-12-carboxamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.0442924870000003

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.372902003858755

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.041146857169709

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7048375191210202

> <JCHEM_POLAR_SURFACE_AREA>
99.18

> <JCHEM_REFRACTIVITY>
97.8999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0^{3,7}]trideca-9,12-diene-12-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249523
     RDKit          3D
Cabotegravir
 46 49  0  0  0  0  0  0  0  0999 V2000
   -6.2538    0.6440    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298    0.4982   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731    1.7428   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450    1.6651   -1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    1.3301   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.7102   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.0665   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.2713   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -1.0018    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -1.1462   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.7464   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.6922    0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -1.7635   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -0.4138   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    0.7449    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.9892   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    2.0964   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    3.3157   -0.8633 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    0.9407   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968   -0.2910   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455   -1.4300   -1.1768 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -1.5232    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -2.1824    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.2924    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -1.8002    2.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -0.5667    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -0.3380    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -0.7847    2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.4182    0.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    1.1640    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268   -0.4004    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485    1.1534    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553   -0.3978   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904    1.6155   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    2.6396   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    2.2751   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    1.4621   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -0.0127   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    0.1271   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -2.0385    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -2.3650    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -2.3324   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    0.7242    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    2.9054    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    1.0088   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.3382    3.4182 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29  2  1  0
 29  5  1  0
 26  7  1  0
 20 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 25 46  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       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.799   2.016   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.335   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0      -2.667  10.780   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0      -5.335   6.160   0.000  0.00  0.00           F+0
HETATM   29  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15    5                                                       
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28   22                                                            
CONECT   29   10                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0249523
HETATM    1  C1  UNL     1      -6.254   0.644   1.104  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.530   0.498  -0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.573   1.743  -1.052  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.345   1.665  -1.743  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.405   1.330  -0.770  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.170   0.710  -1.370  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.421  -0.067  -0.398  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.125  -0.271  -0.691  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.741  -1.002   0.142  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.130  -1.146  -0.277  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.453  -0.746  -1.450  1.00  0.00           O  
HETATM   12  N2  UNL     1       3.149  -1.692   0.512  1.00  0.00           N  
HETATM   13  C9  UNL     1       4.499  -1.763  -0.048  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.036  -0.414  -0.249  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.398   0.745   0.105  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.007   1.989  -0.107  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.253   2.096  -0.671  1.00  0.00           C  
HETATM   18  F1  UNL     1       6.815   3.316  -0.863  1.00  0.00           F  
HETATM   19  C14 UNL     1       6.905   0.941  -1.031  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.297  -0.291  -0.819  1.00  0.00           C  
HETATM   21  F2  UNL     1       6.946  -1.430  -1.177  1.00  0.00           F  
HETATM   22  C16 UNL     1       0.230  -1.523   1.301  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.938  -2.182   2.086  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.124  -1.292   1.578  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.662  -1.800   2.727  1.00  0.00           O  
HETATM   26  C18 UNL     1      -1.920  -0.567   0.719  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.326  -0.338   1.026  1.00  0.00           C  
HETATM   28  O5  UNL     1      -3.868  -0.785   2.071  1.00  0.00           O  
HETATM   29  N3  UNL     1      -4.100   0.418   0.103  1.00  0.00           N  
HETATM   30  H1  UNL     1      -7.229   1.164   1.025  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.427  -0.400   1.498  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.649   1.153   1.887  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.855  -0.398  -0.759  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.390   1.615  -1.784  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.639   2.640  -0.438  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.138   2.275  -0.245  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.532   1.462  -1.833  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.521  -0.013  -2.145  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.322   0.127  -1.603  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.981  -2.038   1.471  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.108  -2.365   0.664  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.387  -2.332  -0.997  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.417   0.724   0.570  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.480   2.905   0.182  1.00  0.00           H  
HETATM   45  H16 UNL     1       7.892   1.009  -1.478  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.180  -2.338   3.418  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   29   33
CONECT    3    4   34   35
CONECT    4    5
CONECT    5    6   29   36
CONECT    6    7   37   38
CONECT    7    8   26
CONECT    8    9    9   39
CONECT    9   10   22
CONECT   10   11   11   12
CONECT   12   13   40
CONECT   13   14   41   42
CONECT   14   15   15   20
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   19
CONECT   19   20   20   45
CONECT   20   21
CONECT   22   23   23   24
CONECT   24   25   26   26
CONECT   25   46
CONECT   26   27
CONECT   27   28   28   29
END

HMDB0249523
     RDKit          3D
Cabotegravir
 46 49  0  0  0  0  0  0  0  0999 V2000
   -6.2538    0.6440    1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5298    0.4982   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731    1.7428   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450    1.6651   -1.7429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    1.3301   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.7102   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.0665   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.2713   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407   -1.0018    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -1.1462   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.7464   -1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.6922    0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -1.7635   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -0.4138   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    0.7449    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    1.9892   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531    2.0964   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    3.3157   -0.8633 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    0.9407   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2968   -0.2910   -0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455   -1.4300   -1.1768 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299   -1.5232    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -2.1824    2.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -1.2924    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -1.8002    2.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -0.5667    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3259   -0.3380    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -0.7847    2.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.4182    0.1031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2291    1.1640    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268   -0.4004    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6485    1.1534    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553   -0.3978   -0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3904    1.6155   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    2.6396   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385    2.2751   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5320    1.4621   -1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -0.0127   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3218    0.1271   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807   -2.0385    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -2.3650    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870   -2.3324   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    0.7242    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804    2.9054    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    1.0088   -1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.3382    3.4182 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29  2  1  0
 29  5  1  0
 26  7  1  0
 20 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  8 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(2,4-Difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0,]trideca-9,12-diene-12-carboximidate	HMDB

Chemical Formula

C₁₉H₁₇F₂N₃O₅

Average Molecular Weight

405.358

Monoisotopic Molecular Weight

405.113626985

IUPAC Name

N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0^{3,7}]trideca-9,12-diene-12-carboxamide

Traditional Name

N-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0^{3,7}]trideca-9,12-diene-12-carboxamide

CAS Registry Number

Not Available

SMILES

CC1COC2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12

InChI Identifier

InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)

InChI Key

WCWSTNLSLKSJPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Pyridine carboxylic acid or derivatives
2-heteroaryl carboxamide
Hydroxypyridine
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Oxazolidine
Vinylogous amide
Vinylogous acid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Cyclic ketone
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid derivative
Azacycle
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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 (HMDB: HMDB0249523)

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	0.76	ALOGPS
logP	1.04	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.04	ChemAxon
pKa (Strongest Basic)	-0.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.18 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.9 m³·mol⁻¹	ChemAxon
Polarizability	37.91 Å³	ChemAxon
Number of Rings	4	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]-	221.696	30932474
DeepCCS	[M+Na]+	197.357	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cabotegravir	CC1COC2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12	4134.3	Standard polar	33892256
Cabotegravir	CC1COC2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12	3147.2	Standard non polar	33892256
Cabotegravir	CC1COC2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12	3452.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cabotegravir,2TMS,isomer #1	CC1COC2CN3C=C(C(=O)N(CC4=CC=C(F)C=C4F)[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)=C3C(=O)N12	3224.7	Semi standard non polar	33892256
Cabotegravir,2TMS,isomer #1	CC1COC2CN3C=C(C(=O)N(CC4=CC=C(F)C=C4F)[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)=C3C(=O)N12	3175.9	Standard non polar	33892256
Cabotegravir,2TMS,isomer #1	CC1COC2CN3C=C(C(=O)N(CC4=CC=C(F)C=C4F)[Si](C)(C)C)C(=O)C(O[Si](C)(C)C)=C3C(=O)N12	3930.4	Standard polar	33892256
Cabotegravir,2TBDMS,isomer #1	CC1COC2CN3C=C(C(=O)N(CC4=CC=C(F)C=C4F)[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)N12	3610.0	Semi standard non polar	33892256
Cabotegravir,2TBDMS,isomer #1	CC1COC2CN3C=C(C(=O)N(CC4=CC=C(F)C=C4F)[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)N12	3581.0	Standard non polar	33892256
Cabotegravir,2TBDMS,isomer #1	CC1COC2CN3C=C(C(=O)N(CC4=CC=C(F)C=C4F)[Si](C)(C)C(C)(C)C)C(=O)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)N12	4054.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cabotegravir GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-8529000000-e35d2d88087b04e3b7ac	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cabotegravir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cabotegravir GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cabotegravir GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cabotegravir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cabotegravir GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Cabotegravir 10V, Positive-QTOF	splash10-0a4i-0220900000-97c18152af4dcf4e605d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabotegravir 20V, Positive-QTOF	splash10-03di-0090100000-edd4030c30b95d981483	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabotegravir 40V, Positive-QTOF	splash10-005a-1591000000-f0851d2d480c38c354cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabotegravir 10V, Negative-QTOF	splash10-0udi-0031900000-a4051d9d953bf880b6a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabotegravir 20V, Negative-QTOF	splash10-0fc0-0359300000-23d870e5eb7989bfba4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cabotegravir 40V, Negative-QTOF	splash10-004i-2449000000-e75a44c9797eea0ddf01	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

30922979

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cabotegravir

METLIN ID

Not Available

PubChem Compound

66799609

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 Cabotegravir (HMDB0249523)

MOL for HMDB0249523 (Cabotegravir)

3D MOL for HMDB0249523 (Cabotegravir)

3D SDF for HMDB0249523 (Cabotegravir)

3D-SDF for HMDB0249523 (Cabotegravir)

PDB for HMDB0249523 (Cabotegravir)

3D PDB for HMDB0249523 (Cabotegravir)

SMILES for HMDB0249523 (Cabotegravir)

INCHI for HMDB0249523 (Cabotegravir)

Structure for HMDB0249523 (Cabotegravir)

3D Structure for HMDB0249523 (Cabotegravir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra