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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:22:02 UTC

Update Date

2021-09-26 23:06:54 UTC

HMDB ID

HMDB0253593

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isavuconazole

Description

Isavuconazole belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a significant number of articles have been published on Isavuconazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isavuconazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isavuconazole 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


  Mrv1652309112114222D          

 31 34  0  0  0  0            999 V2000
    3.0173   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -2.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -3.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -3.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -2.3429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -3.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -5.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -4.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -5.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400   -6.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -0.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    0.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.3349    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END

HMDB0253593
     RDKit          3D
Isavuconazole
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.6866   -2.5847   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -1.2676   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.7836   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.4629   -0.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.0620   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    0.3189   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    0.2612    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.6047    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.0256    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    1.3923    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266    1.6907    2.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    1.0937   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.7379   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.0015   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.5241   -3.0310 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -0.3010   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -0.1804    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    1.0601   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    1.9093    0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399    2.7189    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    3.3430    1.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    2.8891    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    2.0166    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -0.8994    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -1.2130    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -1.7591    2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -2.0567    3.3488 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603   -1.9910    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -1.6848   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398   -1.1289   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -0.8598   -1.9682 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -3.2221   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.3486    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -3.1646   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -1.4306   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.0780    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730    0.5536    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752    1.4177   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    0.7988   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.3075   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    0.5977    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    1.5234   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    0.9921   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.8995    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764    3.1495    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -1.0077    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875   -2.4180    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247   -1.8715   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  2  0
  5 14  2  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 15  3  1  0
 23 19  1  0
 30 24  1  0
 13  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  7 36  1  0
  8 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
M  END


  Mrv1652309112114222D          

 31 34  0  0  0  0            999 V2000
    3.0173   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -2.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -3.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -3.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -2.3429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -3.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -4.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -5.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -4.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -5.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400   -6.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -0.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634    0.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.3349    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  3  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253593

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1=NC(=CS1)C1=CC=C(C=C1)C#N)C(O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3

> <INCHI_KEY>
DDFOUSQFMYRUQK-UHFFFAOYSA-N

> <FORMULA>
C22H17F2N5OS

> <MOLECULAR_WEIGHT>
437.47

> <EXACT_MASS>
437.112187687

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.71373424151583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
4.143500234

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.606709666433154

> <JCHEM_PKA_STRONGEST_BASIC>
2.461493598529337

> <JCHEM_POLAR_SURFACE_AREA>
87.62

> <JCHEM_REFRACTIVITY>
123.94069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253593
     RDKit          3D
Isavuconazole
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.6866   -2.5847   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -1.2676   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.7836   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.4629   -0.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.0620   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    0.3189   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    0.2612    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.6047    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.0256    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    1.3923    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266    1.6907    2.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    1.0937   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.7379   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.0015   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.5241   -3.0310 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -0.3010   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -0.1804    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    1.0601   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    1.9093    0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399    2.7189    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    3.3430    1.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    2.8891    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    2.0166    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -0.8994    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -1.2130    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -1.7591    2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -2.0567    3.3488 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603   -1.9910    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -1.6848   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398   -1.1289   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -0.8598   -1.9682 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -3.2221   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.3486    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -3.1646   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -1.4306   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.0780    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730    0.5536    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752    1.4177   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    0.7988   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.3075   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    0.5977    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    1.5234   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    0.9921   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.8995    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764    3.1495    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -1.0077    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875   -2.4180    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247   -1.8715   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  2  0
  5 14  2  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 15  3  1  0
 23 19  1  0
 30 24  1  0
 13  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  7 36  1  0
  8 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  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       5.632  -1.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.299  -1.928   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.299  -3.468   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       5.545  -4.373   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.069  -5.838   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.529  -5.838   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       3.053  -4.373   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       5.974  -7.084   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.505  -6.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.411  -8.169   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.784  -9.576   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.253  -9.737   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.347  -8.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.689 -10.822   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.595 -12.067   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.965  -1.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.631  -0.388   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.298  -1.158   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.137  -2.690   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.370  -3.010   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -2.140  -1.676   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.109  -0.532   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.735   0.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.965   1.509   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.735   2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.275   2.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.045   1.509   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.275   0.176   0.000  0.00  0.00           C+0
HETATM   29  F   UNK     0       7.585   1.509   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       1.425   1.509   0.000  0.00  0.00           F+0
HETATM   31  O   UNK     0       2.195  -2.492   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14                                                            
CONECT   16    2   17   23   31                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   16   24   28                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   24                                                            
CONECT   31   16                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0253593
HETATM    1  C1  UNL     1      -0.687  -2.585  -0.304  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.805  -1.268  -1.035  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.569  -0.784  -1.447  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.592  -0.463  -0.704  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.707  -0.062  -1.250  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.913   0.319  -0.460  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.906   0.261   0.917  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.996   0.605   1.669  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.151   1.026   1.058  1.00  0.00           C  
HETATM   10  C9  UNL     1       7.313   1.392   1.851  1.00  0.00           C  
HETATM   11  N2  UNL     1       8.227   1.691   2.498  1.00  0.00           N  
HETATM   12  C10 UNL     1       6.189   1.094  -0.313  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.064   0.738  -1.058  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.733  -0.001  -2.625  1.00  0.00           C  
HETATM   15  S1  UNL     1       1.156  -0.524  -3.031  1.00  0.00           S  
HETATM   16  C13 UNL     1      -1.490  -0.301  -0.139  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.688  -0.180   1.011  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.739   1.060  -0.747  1.00  0.00           C  
HETATM   19  N3  UNL     1      -2.408   1.909   0.207  1.00  0.00           N  
HETATM   20  C15 UNL     1      -1.840   2.719   1.104  1.00  0.00           C  
HETATM   21  N4  UNL     1      -2.798   3.343   1.810  1.00  0.00           N  
HETATM   22  C16 UNL     1      -3.966   2.889   1.317  1.00  0.00           C  
HETATM   23  N5  UNL     1      -3.712   2.017   0.341  1.00  0.00           N  
HETATM   24  C17 UNL     1      -2.776  -0.899   0.300  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.998  -1.213   1.644  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.189  -1.759   2.043  1.00  0.00           C  
HETATM   27  F1  UNL     1      -4.388  -2.057   3.349  1.00  0.00           F  
HETATM   28  C20 UNL     1      -5.160  -1.991   1.088  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.951  -1.685  -0.243  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.740  -1.129  -0.653  1.00  0.00           C  
HETATM   31  F2  UNL     1      -3.600  -0.860  -1.968  1.00  0.00           F  
HETATM   32  H1  UNL     1       0.114  -3.222  -0.734  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.371  -2.349   0.739  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.616  -3.165  -0.329  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.397  -1.431  -1.941  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.972  -0.078   1.387  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.973   0.554   2.737  1.00  0.00           H  
HETATM   38  H7  UNL     1       7.075   1.418  -0.811  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.115   0.799  -2.138  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.566   0.307  -3.286  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.088   0.598   0.886  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.784   1.523  -1.108  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.373   0.992  -1.647  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.781   2.900   1.294  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.976   3.149   1.618  1.00  0.00           H  
HETATM   46  H15 UNL     1      -2.197  -1.008   2.348  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.087  -2.418   1.411  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.725  -1.872  -0.992  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   16   35
CONECT    3    4    4   15
CONECT    4    5
CONECT    5    6   14   14
CONECT    6    7    7   13
CONECT    7    8   36
CONECT    8    9    9   37
CONECT    9   10   12
CONECT   10   11   11   11
CONECT   12   13   13   38
CONECT   13   39
CONECT   14   15   40
CONECT   16   17   18   24
CONECT   17   41
CONECT   18   19   42   43
CONECT   19   20   23
CONECT   20   21   21   44
CONECT   21   22
CONECT   22   23   23   45
CONECT   24   25   25   30
CONECT   25   26   46
CONECT   26   27   28   28
CONECT   28   29   47
CONECT   29   30   30   48
CONECT   30   31
END

HMDB0253593
     RDKit          3D
Isavuconazole
 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.6866   -2.5847   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8053   -1.2676   -1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -0.7836   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -0.4629   -0.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.0620   -1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127    0.3189   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    0.2612    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.6047    1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.0256    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    1.3923    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266    1.6907    2.4985 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889    1.0937   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0641    0.7379   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -0.0015   -2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -0.5241   -3.0310 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -0.3010   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -0.1804    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    1.0601   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    1.9093    0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399    2.7189    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    3.3430    1.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658    2.8891    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122    2.0166    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7759   -0.8994    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -1.2130    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892   -1.7591    2.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -2.0567    3.3488 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1603   -1.9910    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -1.6848   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7398   -1.1289   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -0.8598   -1.9682 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -3.2221   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -2.3486    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160   -3.1646   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -1.4306   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.0780    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9730    0.5536    2.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0752    1.4177   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    0.7988   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656    0.3075   -3.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    0.5977    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839    1.5234   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    0.9921   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.8995    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764    3.1495    1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -1.0077    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875   -2.4180    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247   -1.8715   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  9 12  1  0
 12 13  2  0
  5 14  2  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 15  3  1  0
 23 19  1  0
 30 24  1  0
 13  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  7 36  1  0
  8 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 25 46  1  0
 28 47  1  0
 29 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₁₇F₂N₅OS

Average Molecular Weight

437.47

Monoisotopic Molecular Weight

437.112187687

IUPAC Name

4-{2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile

Traditional Name

4-{2-[3-(2,5-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile

CAS Registry Number

Not Available

SMILES

CC(C1=NC(=CS1)C1=CC=C(C=C1)C#N)C(O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1

InChI Identifier

InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3

InChI Key

DDFOUSQFMYRUQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Benzonitrile
2,4-disubstituted 1,3-thiazole
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Azole
Heteroaromatic compound
1,2,4-triazole
Thiazole
Tertiary alcohol
Azacycle
Organoheterocyclic compound
Carbonitrile
Nitrile
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic alcohol
Hydrocarbon derivative
Cyanide
Organic oxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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: HMDB0253593)

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	3.46	ALOGPS
logP	4.14	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	2.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	87.62 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.94 m³·mol⁻¹	ChemAxon
Polarizability	42.71 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.822	30932474
DeepCCS	[M-H]-	194.427	30932474
DeepCCS	[M-2H]-	227.325	30932474
DeepCCS	[M+Na]+	202.735	30932474
AllCCS	[M+H]+	200.6	32859911
AllCCS	[M+H-H2O]+	198.4	32859911
AllCCS	[M+NH4]+	202.7	32859911
AllCCS	[M+Na]+	203.3	32859911
AllCCS	[M-H]-	191.4	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.595 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2400.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	341.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	191.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	195.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	245.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	674.0 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	791.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1330.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	537.4 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	1518.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	409.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	465.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	199.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	246.5 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	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isavuconazole	CC(C1=NC(=CS1)C1=CC=C(C=C1)C#N)C(O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1	4267.2	Standard polar	33892256
Isavuconazole	CC(C1=NC(=CS1)C1=CC=C(C=C1)C#N)C(O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1	3521.0	Standard non polar	33892256
Isavuconazole	CC(C1=NC(=CS1)C1=CC=C(C=C1)C#N)C(O)(CN1C=NC=N1)C1=C(F)C=CC(F)=C1	3363.9	Semi standard non 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

10692466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isavuconazonium

METLIN ID

Not Available

PubChem Compound

21937662

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 Isavuconazole (HMDB0253593)

MOL for HMDB0253593 (Isavuconazole)

3D MOL for HMDB0253593 (Isavuconazole)

3D SDF for HMDB0253593 (Isavuconazole)

3D-SDF for HMDB0253593 (Isavuconazole)

PDB for HMDB0253593 (Isavuconazole)

3D PDB for HMDB0253593 (Isavuconazole)

SMILES for HMDB0253593 (Isavuconazole)

INCHI for HMDB0253593 (Isavuconazole)

Structure for HMDB0253593 (Isavuconazole)

3D Structure for HMDB0253593 (Isavuconazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized