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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:40:45 UTC

Update Date

2021-09-26 22:59:53 UTC

HMDB ID

HMDB0249186

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bictegravir

Description

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


  Mrv1652309112105412D          

 32 36  0  0  0  0            999 V2000
    5.1519    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    4.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    3.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    4.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    2.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    1.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    4.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    3.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    5.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    6.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    6.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    7.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    7.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    6.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    6.1818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    8.5756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    6.0268    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 25 32  1  0  0  0  0
M  END

HMDB0249186
     RDKit          3D
Bictegravir
 50 54  0  0  0  0  0  0  0  0999 V2000
    2.9491    0.9676    0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.9832   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.2933   -1.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    1.6033   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.5922   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -0.6912   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -1.0697   -1.9998 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503   -1.6102   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -1.2431    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3187   -2.1596    1.1315 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    0.0330    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997    0.9501    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    2.1873    1.1561 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    0.6605   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.6293    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    0.4070    0.2866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.2109   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    0.2227   -2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    0.0229   -3.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.4540   -1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.4424   -2.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    0.1037   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -0.0886   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    0.2157   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513    0.3036   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644   -1.0477   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1141   -1.9512    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -1.1616    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    0.1292    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -0.8269    2.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    0.2407    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.3223    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.3407   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.8783   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.5851   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -2.6088   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.3047    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.7926    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -0.1412   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373    1.1410   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8483   -1.0211   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -1.2338   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -2.0751   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -2.9137    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -1.6527    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372   -0.1641    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    0.9708    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    1.2030    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -0.6538    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    1.1235    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 12  5  1  0
 20 14  1  0
 31 24  1  0
 32 16  1  0
 29 25  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 11 37  1  0
 15 38  1  0
 19 39  1  0
 25 40  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
 29 47  1  0
 31 48  1  0
 32 49  1  0
 32 50  1  0
M  END


  Mrv1652309112105412D          

 32 36  0  0  0  0            999 V2000
    5.1519    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    4.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    3.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    4.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    2.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    1.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    1.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    4.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    3.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    5.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    6.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5085    6.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    7.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    7.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    6.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    6.1818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    8.5756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    6.0268    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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
 17 18  2  0  0  0  0
 15 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 25 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249186

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2N(CC3OC4CCC(C4)N3C2=O)C=C(C(=O)NCC2=C(F)C=C(F)C=C2F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)

> <INCHI_KEY>
SOLUWJRYJLAZCX-UHFFFAOYSA-N

> <FORMULA>
C21H18F3N3O5

> <MOLECULAR_WEIGHT>
449.386

> <EXACT_MASS>
449.119855181

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.0807900000387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.0^{2,11}.0^{4,9}]hexadeca-4,7-diene-7-carboxamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.355710744333333

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.903734273895406

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.810868251334492

> <JCHEM_PKA_STRONGEST_BASIC>
-0.298801294088893

> <JCHEM_POLAR_SURFACE_AREA>
99.18

> <JCHEM_REFRACTIVITY>
105.44429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.0^{2,11}.0^{4,9}]hexadeca-4,7-diene-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249186
     RDKit          3D
Bictegravir
 50 54  0  0  0  0  0  0  0  0999 V2000
    2.9491    0.9676    0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.9832   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.2933   -1.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    1.6033   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.5922   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -0.6912   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -1.0697   -1.9998 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503   -1.6102   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -1.2431    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3187   -2.1596    1.1315 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    0.0330    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997    0.9501    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    2.1873    1.1561 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    0.6605   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.6293    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    0.4070    0.2866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.2109   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    0.2227   -2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    0.0229   -3.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.4540   -1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.4424   -2.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    0.1037   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -0.0886   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    0.2157   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513    0.3036   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644   -1.0477   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1141   -1.9512    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -1.1616    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    0.1292    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -0.8269    2.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    0.2407    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.3223    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.3407   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.8783   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.5851   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -2.6088   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.3047    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.7926    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -0.1412   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373    1.1410   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8483   -1.0211   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -1.2338   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -2.0751   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -2.9137    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -1.6527    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372   -0.1641    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    0.9708    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    1.2030    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -0.6538    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    1.1235    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 12  5  1  0
 20 14  1  0
 31 24  1  0
 32 16  1  0
 29 25  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 11 37  1  0
 15 38  1  0
 19 39  1  0
 25 40  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
 29 47  1  0
 31 48  1  0
 32 49  1  0
 32 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       9.617   5.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.209   6.629   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.466   7.979   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.402   6.548   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.136   4.784   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.882   5.678   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.798   7.215   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.949   8.239   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.425   7.912   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.135   7.071   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.762   7.767   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.472   6.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.555   5.388   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.265   4.547   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.929   4.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.219   5.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.592   4.836   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.675   3.299   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.012   3.154   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.098   7.623   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.192   6.781   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       0.015   9.160   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.359   9.857   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.442  11.395   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.816  12.091   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.899  13.629   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.609  14.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.236  13.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.152  12.236   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0       1.221  11.539   0.000  0.00  0.00           F+0
HETATM   31  F   UNK     0      -1.693  16.008   0.000  0.00  0.00           F+0
HETATM   32  F   UNK     0      -4.106  11.250   0.000  0.00  0.00           F+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   10   17                                                  
CONECT   17   16    6   18                                                  
CONECT   18   17                                                            
CONECT   19   15                                                            
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   27                                                            
CONECT   32   25                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0249186
HETATM    1  O1  UNL     1       2.949   0.968   0.949  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.582   0.983  -0.263  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.489   1.293  -1.266  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.859   1.603  -1.117  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.675   0.592  -0.445  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.783  -0.691  -0.953  1.00  0.00           C  
HETATM    7  F1  UNL     1       4.986  -1.070  -2.000  1.00  0.00           F  
HETATM    8  C5  UNL     1       6.650  -1.610  -0.443  1.00  0.00           C  
HETATM    9  C6  UNL     1       7.463  -1.243   0.628  1.00  0.00           C  
HETATM   10  F2  UNL     1       8.319  -2.160   1.132  1.00  0.00           F  
HETATM   11  C7  UNL     1       7.369   0.033   1.149  1.00  0.00           C  
HETATM   12  C8  UNL     1       6.500   0.950   0.644  1.00  0.00           C  
HETATM   13  F3  UNL     1       6.433   2.187   1.156  1.00  0.00           F  
HETATM   14  C9  UNL     1       1.174   0.661  -0.531  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.249   0.629   0.516  1.00  0.00           C  
HETATM   16  N2  UNL     1      -1.054   0.407   0.287  1.00  0.00           N  
HETATM   17  C11 UNL     1      -1.494   0.211  -0.963  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.648   0.223  -2.024  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.050   0.023  -3.312  1.00  0.00           O  
HETATM   20  C13 UNL     1       0.735   0.454  -1.801  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.466   0.442  -2.828  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.964   0.104  -1.142  1.00  0.00           C  
HETATM   23  O4  UNL     1      -3.398  -0.089  -2.290  1.00  0.00           O  
HETATM   24  N3  UNL     1      -3.830   0.216  -0.035  1.00  0.00           N  
HETATM   25  C15 UNL     1      -5.251   0.304  -0.217  1.00  0.00           C  
HETATM   26  C16 UNL     1      -5.764  -1.048  -0.778  1.00  0.00           C  
HETATM   27  C17 UNL     1      -5.114  -1.951   0.282  1.00  0.00           C  
HETATM   28  C18 UNL     1      -5.145  -1.162   1.576  1.00  0.00           C  
HETATM   29  C19 UNL     1      -5.858   0.129   1.187  1.00  0.00           C  
HETATM   30  O5  UNL     1      -3.876  -0.827   2.049  1.00  0.00           O  
HETATM   31  C20 UNL     1      -3.336   0.241   1.318  1.00  0.00           C  
HETATM   32  C21 UNL     1      -1.877   0.322   1.483  1.00  0.00           C  
HETATM   33  H1  UNL     1       3.110   1.341  -2.290  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.337   1.878  -2.086  1.00  0.00           H  
HETATM   35  H3  UNL     1       4.891   2.585  -0.507  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.687  -2.609  -0.882  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.024   0.305   1.976  1.00  0.00           H  
HETATM   38  H6  UNL     1       0.659   0.793   1.526  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.869  -0.141  -3.787  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.637   1.141  -0.768  1.00  0.00           H  
HETATM   41  H9  UNL     1      -6.848  -1.021  -0.686  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.382  -1.234  -1.779  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.056  -2.075  -0.058  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.649  -2.914   0.361  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.783  -1.653   2.339  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.937  -0.164   1.054  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.725   0.971   1.835  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.757   1.203   1.756  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.554  -0.654   1.968  1.00  0.00           H  
HETATM   50  H18 UNL     1      -1.532   1.123   2.181  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   33
CONECT    4    5   34   35
CONECT    5    6    6   12
CONECT    6    7    8
CONECT    8    9    9   36
CONECT    9   10   11
CONECT   11   12   12   37
CONECT   12   13
CONECT   14   15   15   20
CONECT   15   16   38
CONECT   16   17   32
CONECT   17   18   18   22
CONECT   18   19   20
CONECT   19   39
CONECT   20   21   21
CONECT   22   23   23   24
CONECT   24   25   31
CONECT   25   26   29   40
CONECT   26   27   41   42
CONECT   27   28   43   44
CONECT   28   29   30   45
CONECT   29   46   47
CONECT   30   31
CONECT   31   32   48
CONECT   32   49   50
END

HMDB0249186
     RDKit          3D
Bictegravir
 50 54  0  0  0  0  0  0  0  0999 V2000
    2.9491    0.9676    0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821    0.9832   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4886    1.2933   -1.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590    1.6033   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746    0.5922   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -0.6912   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9863   -1.0697   -1.9998 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503   -1.6102   -0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -1.2431    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3187   -2.1596    1.1315 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694    0.0330    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997    0.9501    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329    2.1873    1.1561 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741    0.6605   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.6293    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    0.4070    0.2866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    0.2109   -0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    0.2227   -2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    0.0229   -3.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    0.4540   -1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.4424   -2.8281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9640    0.1037   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3979   -0.0886   -2.2900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297    0.2157   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513    0.3036   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7644   -1.0477   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1141   -1.9512    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -1.1616    1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8582    0.1292    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -0.8269    2.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    0.2407    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.3223    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1096    1.3407   -2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    1.8783   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.5851   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -2.6088   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241    0.3047    1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    0.7926    1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -0.1412   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373    1.1410   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8483   -1.0211   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -1.2338   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -2.0751   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6492   -2.9137    0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7826   -1.6527    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9372   -0.1641    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    0.9708    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    1.2030    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -0.6538    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5323    1.1235    2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 12  5  1  0
 20 14  1  0
 31 24  1  0
 32 16  1  0
 29 25  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 11 37  1  0
 15 38  1  0
 19 39  1  0
 25 40  1  0
 26 41  1  0
 26 42  1  0
 27 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
 29 47  1  0
 31 48  1  0
 32 49  1  0
 32 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈F₃N₃O₅

Average Molecular Weight

449.386

Monoisotopic Molecular Weight

449.119855181

IUPAC Name

5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.0^{2,11}.0^{4,9}]hexadeca-4,7-diene-7-carboxamide

Traditional Name

5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.0^{2,11}.0^{4,9}]hexadeca-4,7-diene-7-carboxamide

CAS Registry Number

Not Available

SMILES

OC1=C2N(CC3OC4CCC(C4)N3C2=O)C=C(C(=O)NCC2=C(F)C=C(F)C=C2F)C1=O

InChI Identifier

InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)

InChI Key

SOLUWJRYJLAZCX-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
Halobenzene
Fluorobenzene
Meta-oxazepine
Benzenoid
Oxazinane
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
1,3-oxazinane
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Tertiary carboxylic acid amide
Cyclic ketone
Secondary carboxylic acid amide
Lactam
Carboxamide group
Oxacycle
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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)

Source

Exogenous

Exogenous (HMDB: HMDB0249186)

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	1.28	ALOGPS
logP	1.36	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	-0.3	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	105.44 m³·mol⁻¹	ChemAxon
Polarizability	41.08 Å³	ChemAxon
Number of Rings	5	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+H]+	204.222	30932474
DeepCCS	[M-H]-	201.864	30932474
DeepCCS	[M-2H]-	235.452	30932474
DeepCCS	[M+Na]+	210.681	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.9948 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2569.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	175.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	132.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	542.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	677.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1079.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	521.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1671.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	327.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	405.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	266.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	170.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	40.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bictegravir	OC1=C2N(CC3OC4CCC(C4)N3C2=O)C=C(C(=O)NCC2=C(F)C=C(F)C=C2F)C1=O	4037.9	Standard polar	33892256
Bictegravir	OC1=C2N(CC3OC4CCC(C4)N3C2=O)C=C(C(=O)NCC2=C(F)C=C(F)C=C2F)C1=O	3352.8	Standard non polar	33892256
Bictegravir	OC1=C2N(CC3OC4CCC(C4)N3C2=O)C=C(C(=O)NCC2=C(F)C=C(F)C=C2F)C1=O	3662.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bictegravir,2TMS,isomer #1	C[Si](C)(C)OC1=C2C(=O)N3C4CCC(C4)OC3CN2C=C(C(=O)N(CC2=C(F)C=C(F)C=C2F)[Si](C)(C)C)C1=O	3510.0	Semi standard non polar	33892256
Bictegravir,2TMS,isomer #1	C[Si](C)(C)OC1=C2C(=O)N3C4CCC(C4)OC3CN2C=C(C(=O)N(CC2=C(F)C=C(F)C=C2F)[Si](C)(C)C)C1=O	3403.6	Standard non polar	33892256
Bictegravir,2TMS,isomer #1	C[Si](C)(C)OC1=C2C(=O)N3C4CCC(C4)OC3CN2C=C(C(=O)N(CC2=C(F)C=C(F)C=C2F)[Si](C)(C)C)C1=O	4242.2	Standard polar	33892256
Bictegravir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2C(=O)N3C4CCC(C4)OC3CN2C=C(C(=O)N(CC2=C(F)C=C(F)C=C2F)[Si](C)(C)C(C)(C)C)C1=O	3895.1	Semi standard non polar	33892256
Bictegravir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2C(=O)N3C4CCC(C4)OC3CN2C=C(C(=O)N(CC2=C(F)C=C(F)C=C2F)[Si](C)(C)C(C)(C)C)C1=O	3827.5	Standard non polar	33892256
Bictegravir,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2C(=O)N3C4CCC(C4)OC3CN2C=C(C(=O)N(CC2=C(F)C=C(F)C=C2F)[Si](C)(C)C(C)(C)C)C1=O	4336.1	Standard polar	33892256

Spectra

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

71084205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bictegravir

METLIN ID

Not Available

PubChem Compound

129130827

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 Bictegravir (HMDB0249186)

MOL for HMDB0249186 (Bictegravir)

3D MOL for HMDB0249186 (Bictegravir)

3D SDF for HMDB0249186 (Bictegravir)

3D-SDF for HMDB0249186 (Bictegravir)

PDB for HMDB0249186 (Bictegravir)

3D PDB for HMDB0249186 (Bictegravir)

SMILES for HMDB0249186 (Bictegravir)

INCHI for HMDB0249186 (Bictegravir)

Structure for HMDB0249186 (Bictegravir)

3D Structure for HMDB0249186 (Bictegravir)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized