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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:56:48 UTC

Update Date

2021-09-26 23:03:39 UTC

HMDB ID

HMDB0251580

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dolutegravir

Description

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


  Mrv1652309112110572D          

 30 33  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 23 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END

HMDB0251580
     RDKit          3D
Dolutegravir
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.6984   -1.8215    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797   -0.7469   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    0.1871   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115    1.5610   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943    2.0058   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    1.3468   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    1.0749   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    0.2433   -0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    0.3088   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.3196   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.0090   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    0.2675   -1.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.0325    0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    0.3722   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.2234   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537    0.7939    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388    0.6894    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -0.0003   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733   -0.0824   -0.3114 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605   -0.6003   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.4894   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -1.1241   -2.1286 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.9731    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -1.5614    1.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -1.0286    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -1.6865    2.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -0.4121    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -0.5678    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -1.1203    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -0.0055    0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -2.2051    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -1.5314    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -2.7201    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.2971   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2143   -0.1330   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    0.3669   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    1.3409    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    2.2593   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    1.9834    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.0896   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.6563   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    0.7446   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -0.1772    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    0.8417   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    1.6251    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    1.3758    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419    1.1786    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -1.1605   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -1.7953    3.1972 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30  2  1  0
 30  6  1  0
 27  8  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 26 49  1  0
M  END


  Mrv1652309112110572D          

 30 33  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 23 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251580

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCOC2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)

> <INCHI_KEY>
RHWKPHLQXYSBKR-UHFFFAOYSA-N

> <FORMULA>
C20H19F2N3O5

> <MOLECULAR_WEIGHT>
419.385

> <EXACT_MASS>
419.12927705

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.00132442327086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.1042522260000007

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.440544382385298

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.097333973505116

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5056467645498385

> <JCHEM_POLAR_SURFACE_AREA>
99.18

> <JCHEM_REFRACTIVITY>
102.7653

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251580
     RDKit          3D
Dolutegravir
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.6984   -1.8215    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797   -0.7469   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    0.1871   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115    1.5610   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943    2.0058   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    1.3468   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    1.0749   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    0.2433   -0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    0.3088   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.3196   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.0090   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    0.2675   -1.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.0325    0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    0.3722   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.2234   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537    0.7939    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388    0.6894    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -0.0003   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733   -0.0824   -0.3114 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605   -0.6003   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.4894   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -1.1241   -2.1286 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.9731    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -1.5614    1.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -1.0286    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -1.6865    2.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -0.4121    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -0.5678    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -1.1203    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -0.0055    0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -2.2051    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -1.5314    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -2.7201    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.2971   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2143   -0.1330   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    0.3669   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    1.3409    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    2.2593   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    1.9834    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.0896   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.6563   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    0.7446   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -0.1772    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    0.8417   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    1.6251    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    1.3758    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419    1.1786    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -1.1605   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -1.7953    3.1972 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30  2  1  0
 30  6  1  0
 27  8  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 26 49  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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0      -2.667  10.780   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0      -5.335   6.160   0.000  0.00  0.00           F+0
HETATM   30  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16    6                                                       
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
CONECT   29   23                                                            
CONECT   30   11                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0251580
HETATM    1  C1  UNL     1      -5.698  -1.821   0.460  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.180  -0.747  -0.401  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.170   0.187  -1.005  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.911   1.561  -0.375  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.694   2.006  -0.955  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.712   1.347  -0.226  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.484   1.075  -1.063  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.582   0.243  -0.293  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.296   0.309  -0.806  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.733  -0.320  -0.066  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.045  -0.009  -0.520  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.194   0.268  -1.777  1.00  0.00           O  
HETATM   13  N2  UNL     1       3.263   0.032   0.267  1.00  0.00           N  
HETATM   14  C10 UNL     1       4.398   0.372  -0.470  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.804   0.223  -0.177  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.554   0.794   0.767  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.939   0.689   0.736  1.00  0.00           C  
HETATM   18  C14 UNL     1       8.609  -0.000  -0.261  1.00  0.00           C  
HETATM   19  F1  UNL     1       9.973  -0.082  -0.311  1.00  0.00           F  
HETATM   20  C15 UNL     1       7.861  -0.600  -1.259  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.527  -0.489  -1.209  1.00  0.00           C  
HETATM   22  F2  UNL     1       5.729  -1.124  -2.129  1.00  0.00           F  
HETATM   23  C17 UNL     1       0.505  -0.973   1.086  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.391  -1.561   1.765  1.00  0.00           O  
HETATM   25  C18 UNL     1      -0.843  -1.029   1.591  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.091  -1.687   2.760  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.843  -0.412   0.866  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.256  -0.568   1.203  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.675  -1.120   2.197  1.00  0.00           O  
HETATM   30  N3  UNL     1      -4.100  -0.006   0.198  1.00  0.00           N  
HETATM   31  H1  UNL     1      -6.661  -2.205   0.002  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.850  -1.531   1.493  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.010  -2.720   0.332  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.736  -1.297  -1.335  1.00  0.00           H  
HETATM   35  H5  UNL     1      -7.214  -0.133  -0.939  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.919   0.367  -2.105  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.727   1.341   0.706  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.715   2.259  -0.550  1.00  0.00           H  
HETATM   39  H9  UNL     1      -3.425   1.983   0.588  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.960   2.090  -1.190  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.631   0.656  -2.045  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.038   0.745  -1.733  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.181  -0.177   1.272  1.00  0.00           H  
HETATM   44  H14 UNL     1       4.227   0.842  -1.508  1.00  0.00           H  
HETATM   45  H15 UNL     1       4.352   1.625   0.053  1.00  0.00           H  
HETATM   46  H16 UNL     1       6.136   1.376   1.586  1.00  0.00           H  
HETATM   47  H17 UNL     1       8.542   1.179   1.488  1.00  0.00           H  
HETATM   48  H18 UNL     1       8.403  -1.161  -2.007  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.941  -1.795   3.197  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   30   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6
CONECT    6    7   30   39
CONECT    7    8   40   41
CONECT    8    9   27
CONECT    9   10   10   42
CONECT   10   11   23
CONECT   11   12   12   13
CONECT   13   14   43
CONECT   14   15   44   45
CONECT   15   16   16   21
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19   20
CONECT   20   21   21   48
CONECT   21   22
CONECT   23   24   24   25
CONECT   25   26   27   27
CONECT   26   49
CONECT   27   28
CONECT   28   29   29   30
END

HMDB0251580
     RDKit          3D
Dolutegravir
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.6984   -1.8215    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1797   -0.7469   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    0.1871   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115    1.5610   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6943    2.0058   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    1.3468   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841    1.0749   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    0.2433   -0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961    0.3088   -0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -0.3196   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.0090   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938    0.2675   -1.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    0.0325    0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    0.3722   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8043    0.2234   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5537    0.7939    0.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388    0.6894    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -0.0003   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9733   -0.0824   -0.3114 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605   -0.6003   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.4894   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -1.1241   -2.1286 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.9731    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -1.5614    1.7646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -1.0286    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -1.6865    2.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -0.4121    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -0.5678    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -1.1203    2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -0.0055    0.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6610   -2.2051    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -1.5314    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096   -2.7201    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.2971   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2143   -0.1330   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195    0.3669   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271    1.3409    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7152    2.2593   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    1.9834    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.0896   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309    0.6563   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    0.7446   -1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -0.1772    1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    0.8417   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    1.6251    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    1.3758    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5419    1.1786    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026   -1.1605   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -1.7953    3.1972 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30  2  1  0
 30  6  1  0
 27  8  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 17 47  1  0
 20 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉F₂N₃O₅

Average Molecular Weight

419.385

Monoisotopic Molecular Weight

419.12927705

IUPAC Name

N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

Traditional Name

N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

CAS Registry Number

Not Available

SMILES

CC1CCOC2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12

InChI Identifier

InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)

InChI Key

RHWKPHLQXYSBKR-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
Halobenzene
Hydroxypyridine
Fluorobenzene
1,3-oxazinane
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Oxazinane
Benzenoid
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Vinylogous acid
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary amine
Lactam
Cyclic ketone
Carboxamide group
Oxacycle
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organofluoride
Organohalogen 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)

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	0.98	ALOGPS
logP	1.1	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.1	ChemAxon
pKa (Strongest Basic)	-0.51	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	102.77 m³·mol⁻¹	ChemAxon
Polarizability	40 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]-	225.542	30932474
DeepCCS	[M+Na]+	201.201	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dolutegravir	CC1CCOC2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12	4146.7	Standard polar	33892256
Dolutegravir	CC1CCOC2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12	3260.7	Standard non polar	33892256
Dolutegravir	CC1CCOC2CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N12	3576.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dolutegravir,2TMS,isomer #1	CC1CCOC2CN3C=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	3306.2	Semi standard non polar	33892256
Dolutegravir,2TMS,isomer #1	CC1CCOC2CN3C=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	3282.7	Standard non polar	33892256
Dolutegravir,2TMS,isomer #1	CC1CCOC2CN3C=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	4019.4	Standard polar	33892256
Dolutegravir,2TBDMS,isomer #1	CC1CCOC2CN3C=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	3677.2	Semi standard non polar	33892256
Dolutegravir,2TBDMS,isomer #1	CC1CCOC2CN3C=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	3674.4	Standard non polar	33892256
Dolutegravir,2TBDMS,isomer #1	CC1CCOC2CN3C=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	4143.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dolutegravir GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9826300000-e97f3e046e7a76cef2c3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dolutegravir GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dolutegravir GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dolutegravir GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dolutegravir GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dolutegravir GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Dolutegravir 10V, Positive-QTOF	splash10-00di-0000900000-b90f199dc655f8492667	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolutegravir 20V, Positive-QTOF	splash10-004i-0090200000-bfeb2c73b9cc785b0081	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolutegravir 40V, Positive-QTOF	splash10-004i-0692000000-1761b017b2e4556fc207	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolutegravir 10V, Negative-QTOF	splash10-014i-0031900000-d5c156a37f60f3c092aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolutegravir 20V, Negative-QTOF	splash10-00kg-1579400000-1d3c659affed5dc4a4cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dolutegravir 40V, Negative-QTOF	splash10-0006-4963100000-621355069efcdf99de8b	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

29394246

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dolutegravir

METLIN ID

Not Available

PubChem Compound

57414794

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 Dolutegravir (HMDB0251580)

MOL for HMDB0251580 (Dolutegravir)

3D MOL for HMDB0251580 (Dolutegravir)

3D SDF for HMDB0251580 (Dolutegravir)

3D-SDF for HMDB0251580 (Dolutegravir)

PDB for HMDB0251580 (Dolutegravir)

3D PDB for HMDB0251580 (Dolutegravir)

SMILES for HMDB0251580 (Dolutegravir)

INCHI for HMDB0251580 (Dolutegravir)

Structure for HMDB0251580 (Dolutegravir)

3D Structure for HMDB0251580 (Dolutegravir)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra