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Showing metabocard for Baloxavir (HMDB0248854)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:20:18 UTC
Update Date2021-09-26 22:59:22 UTC
HMDB IDHMDB0248854
Secondary Accession NumbersNone
Metabolite Identification
Common NameBaloxavir
DescriptionBaloxavir belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring. Based on a literature review a significant number of articles have been published on Baloxavir. This compound has been identified in human blood as reported by (PMID: 31557052 ). Baloxavir is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Baloxavir 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248854 (Baloxavir)


  Mrv1652309112104202D          

 34 39  0  0  0  0            999 V2000
    2.3747    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    1.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    3.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    2.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -0.7555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -1.8778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    3.6320    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
  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 17 27  1  0  0  0  0
 22 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248854 (Baloxavir)

HMDB0248854
     RDKit          3D
Baloxavir
 53 58  0  0  0  0  0  0  0  0999 V2000
    4.3038    0.7262    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.5670    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3067   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.1407   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    2.2579   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    2.8547   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    3.6084   -3.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    2.6982   -2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    1.8423   -2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.1463   -1.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.3021   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    0.3589   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.8870   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.1896   -2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -2.3094   -2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -3.2085   -2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -2.9414   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -1.8257   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -1.7882    1.0684 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -0.0686    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    0.7113    1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.8458    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.6661    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    2.2996    2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.1231    3.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    2.7443    4.4986 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    1.3330    2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    1.1520    3.4968 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.5756    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -2.0461    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -2.7101    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -2.4706    1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -0.9788    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.2702    0.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    2.8572   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    3.2652   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.7786   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    1.1303   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064   -0.5790   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -2.5213   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -4.0899   -3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -3.6732   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    0.0478    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.2146    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    1.8744    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    2.9389    3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -0.5070    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -2.2239   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -2.5106   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -2.8918    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -2.9855    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589   -0.9302    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.6094    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
 10  3  1  0
 22 12  1  0
 34 29  1  0
 18 13  1  0
 27 21  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 29 47  1  0
 30 48  1  0
 30 49  1  0
 32 50  1  0
 32 51  1  0
 33 52  1  0
 33 53  1  0
M  END
Download

3D SDF for HMDB0248854 (Baloxavir)


  Mrv1652309112104202D          

 34 39  0  0  0  0            999 V2000
    2.3747    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    1.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    2.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    3.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616    2.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471    1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181    1.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    1.1570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -1.4753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120   -0.7555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -1.8778    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326    3.6320    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
  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 17 27  1  0  0  0  0
 22 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248854

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2N(C=CC1=O)N(C1COCCN1C2=O)C1C2=CC=CC=C2SCC2=C1C=CC(F)=C2F

> <INCHI_IDENTIFIER>
InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2

> <INCHI_KEY>
FIDLLEYNNRGVFR-UHFFFAOYSA-N

> <FORMULA>
C24H19F2N3O4S

> <MOLECULAR_WEIGHT>
483.49

> <EXACT_MASS>
483.106433604

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.81752791752573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.791228073666666

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.245816608995238

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8403983898601729

> <JCHEM_POLAR_SURFACE_AREA>
73.32000000000001

> <JCHEM_REFRACTIVITY>
124.1321

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248854 (Baloxavir)

HMDB0248854
     RDKit          3D
Baloxavir
 53 58  0  0  0  0  0  0  0  0999 V2000
    4.3038    0.7262    0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.5670    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.3067   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    2.1407   -1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    2.2579   -1.3934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    2.8547   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    3.6084   -3.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    2.6982   -2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861    1.8423   -2.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    1.1463   -1.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    0.3021   -0.3754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    0.3589   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.8870   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -1.1896   -2.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -2.3094   -2.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771   -3.2085   -2.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -2.9414   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941   -1.8257   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -1.7882    1.0684 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001   -0.0686    1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    0.7113    1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.8458    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.6661    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    2.2996    2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.1231    3.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    2.7443    4.4986 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    1.3330    2.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    1.1520    3.4968 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.5756    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -2.0461    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -2.7101    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -2.4706    1.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -0.9788    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.2702    0.9194 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    2.8572   -1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8906    3.2652   -3.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.7786   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    1.1303   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064   -0.5790   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -2.5213   -3.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703   -4.0899   -3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -3.6732   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    0.0478    2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4399    0.2146    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    1.8744    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847    2.9389    3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -0.5070    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -2.2239   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -2.5106   -0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210   -2.8918    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -2.9855    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589   -0.9302    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.6094    3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 11 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34  2  1  0
 10  3  1  0
 22 12  1  0
 34 29  1  0
 18 13  1  0
 27 21  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 23 45  1  0
 24 46  1  0
 29 47  1  0
 30 48  1  0
 30 49  1  0
 32 50  1  0
 32 51  1  0
 33 52  1  0
 33 53  1  0
M  END
Download

PDB for HMDB0248854 (Baloxavir)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.433   5.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.099   4.470   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.099   2.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.433   2.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.766   2.930   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.766   4.470   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.100   5.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.100   6.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.434   4.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.768   5.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.101   4.470   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.435   5.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.101   2.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.768   2.160   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.434   2.930   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       7.100   2.160   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.100   0.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.488  -0.048   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.830  -1.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.870  -2.754   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       6.330  -2.754   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       5.370  -1.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.898  -2.004   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.770  -0.956   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.112   0.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.584   0.999   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.713  -0.048   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.302  -2.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.431  -0.956   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.088   0.545   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.617   0.999   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      12.902  -1.410   0.000  0.00  0.00           F+0
HETATM   33  F   UNK     0      10.645  -3.505   0.000  0.00  0.00           F+0
HETATM   34  O   UNK     0       9.768   6.780   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15    5   17                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   17   22                                                  
CONECT   28   19   29   33                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   18                                                       
CONECT   32   29                                                            
CONECT   33   28                                                            
CONECT   34   10                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END
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3D PDB for HMDB0248854 (Baloxavir)

COMPND    HMDB0248854
HETATM    1  O1  UNL     1       4.304   0.726   0.384  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.054   0.567   0.171  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.425   1.307  -0.925  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.208   2.141  -1.678  1.00  0.00           C  
HETATM    5  O2  UNL     1       4.563   2.258  -1.393  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.660   2.855  -2.706  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.399   3.608  -3.376  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.333   2.698  -2.935  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.586   1.842  -2.145  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.111   1.146  -1.146  1.00  0.00           N  
HETATM   11  N2  UNL     1       0.274   0.302  -0.375  1.00  0.00           N  
HETATM   12  C7  UNL     1      -1.153   0.359  -0.480  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.691  -0.887  -0.993  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.215  -1.190  -2.256  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.588  -2.309  -2.971  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.477  -3.209  -2.452  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.975  -2.941  -1.193  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.594  -1.826  -0.497  1.00  0.00           C  
HETATM   19  S1  UNL     1      -3.431  -1.788   1.068  1.00  0.00           S  
HETATM   20  C14 UNL     1      -4.000  -0.069   1.267  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.786   0.711   1.573  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.662   0.846   0.824  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.676   1.666   1.372  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.836   2.300   2.596  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.002   2.123   3.309  1.00  0.00           C  
HETATM   26  F1  UNL     1      -2.144   2.744   4.499  1.00  0.00           F  
HETATM   27  C20 UNL     1      -2.981   1.333   2.808  1.00  0.00           C  
HETATM   28  F2  UNL     1      -4.129   1.152   3.497  1.00  0.00           F  
HETATM   29  C21 UNL     1       0.863  -0.576   0.588  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.939  -2.046   0.246  1.00  0.00           C  
HETATM   31  O4  UNL     1       1.152  -2.710   1.491  1.00  0.00           O  
HETATM   32  C23 UNL     1       2.425  -2.471   1.914  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.753  -0.979   2.075  1.00  0.00           C  
HETATM   34  N3  UNL     1       2.248  -0.270   0.919  1.00  0.00           N  
HETATM   35  H1  UNL     1       5.159   2.857  -1.924  1.00  0.00           H  
HETATM   36  H2  UNL     1       0.891   3.265  -3.753  1.00  0.00           H  
HETATM   37  H3  UNL     1      -0.439   1.779  -2.409  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.582   1.130  -1.148  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.506  -0.579  -2.796  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.197  -2.521  -3.963  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.770  -4.090  -3.015  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.682  -3.673  -0.800  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.780   0.048   2.007  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.440   0.215   0.270  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.274   1.874   0.900  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.085   2.939   3.037  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.342  -0.507   1.585  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.867  -2.224  -0.346  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.068  -2.511  -0.162  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.521  -2.892   2.952  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.203  -2.986   1.314  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.859  -0.930   2.148  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.342  -0.609   3.030  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   34
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   35
CONECT    6    7    7    8
CONECT    8    9    9   36
CONECT    9   10   37
CONECT   10   11
CONECT   11   12   29
CONECT   12   13   22   38
CONECT   13   14   14   18
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19
CONECT   19   20
CONECT   20   21   43   44
CONECT   21   22   22   27
CONECT   22   23
CONECT   23   24   24   45
CONECT   24   25   46
CONECT   25   26   27   27
CONECT   27   28
CONECT   29   30   34   47
CONECT   30   31   48   49
CONECT   31   32
CONECT   32   33   50   51
CONECT   33   34   52   53
END
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SMILES for HMDB0248854 (Baloxavir)

OC1=C2N(C=CC1=O)N(C1COCCN1C2=O)C1C2=CC=CC=C2SCC2=C1C=CC(F)=C2F
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INCHI for HMDB0248854 (Baloxavir)

InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC24H19F2N3O4S
Average Molecular Weight483.49
Monoisotopic Molecular Weight483.106433604
IUPAC Name2-{12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione
Traditional Name2-{12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione
CAS Registry NumberNot Available
SMILES
OC1=C2N(C=CC1=O)N(C1COCCN1C2=O)C1C2=CC=CC=C2SCC2=C1C=CC(F)=C2F
InChI Identifier
InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2
InChI KeyFIDLLEYNNRGVFR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiepins
Sub ClassDibenzothiepins
Direct ParentDibenzothiepins
Alternative Parents
Substituents
  • Dibenzothiepin
  • 2-heteroaryl carboxamide
  • Aryl thioether
  • Hydroxypyridine
  • Alkylarylthioether
  • 1,2,4-triazine
  • Benzenoid
  • Triazine
  • Pyridine
  • Oxazinane
  • Morpholine
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous acid
  • Tertiary carboxylic acid amide
  • Cyclic ketone
  • Lactam
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Thioether
  • Ether
  • Dialkyl ether
  • 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.01ALOGPS
logP2.79ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.25ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area73.32 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity124.13 m³·mol⁻¹ChemAxon
Polarizability44.82 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+191.47930932474
DeepCCS[M-H]-189.12130932474
DeepCCS[M-2H]-222.91930932474
DeepCCS[M+Na]+198.06430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BaloxavirOC1=C2N(C=CC1=O)N(C1COCCN1C2=O)C1C2=CC=CC=C2SCC2=C1C=CC(F)=C2F4691.6Standard polar33892256
BaloxavirOC1=C2N(C=CC1=O)N(C1COCCN1C2=O)C1C2=CC=CC=C2SCC2=C1C=CC(F)=C2F3644.0Standard non polar33892256
BaloxavirOC1=C2N(C=CC1=O)N(C1COCCN1C2=O)C1C2=CC=CC=C2SCC2=C1C=CC(F)=C2F4074.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Baloxavir GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6t-6671900000-be3d695f42e4e7495aa62021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Baloxavir GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Baloxavir GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Baloxavir GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Baloxavir 10V, Negative-QTOFsplash10-001i-0000900000-1f9b16321b512f5e60f82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Baloxavir 20V, Negative-QTOFsplash10-001i-0001900000-549354530b446dd5fb5c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Baloxavir 40V, Negative-QTOFsplash10-0bta-1693100000-ece3287f6e9e12615d032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Baloxavir 10V, Positive-QTOFsplash10-001i-0000900000-22cb9f1378a9c7087f572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Baloxavir 20V, Positive-QTOFsplash10-0002-0090200000-d6b723cdf0955c4db95a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Baloxavir 40V, Positive-QTOFsplash10-0002-0291200000-ef8a8c93e84178975bba2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID64879894
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBaloxavir marboxil
METLIN IDNot Available
PubChem Compound138567123
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]