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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:14:00 UTC

Update Date

2021-09-14 15:17:59 UTC

HMDB ID

HMDB0061035

Secondary Accession Numbers

HMDB61035

Metabolite Identification

Common Name

hydroxyitraconazole

Description

hydroxyitraconazole belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. hydroxyitraconazole is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07091309132D          

 50 56  0  0  0  0            999 V2000
   13.4978  -12.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8409  -14.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2298  -10.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3859   -9.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148  -11.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708  -10.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   -6.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   -7.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -5.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203   -6.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9062   -1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -8.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600   -9.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311   -7.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7751   -8.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -1.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7652  -12.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8847  -12.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0562  -13.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5654   -9.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6257   -7.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352  -11.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8452  -11.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172   -0.0842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2230   -2.8797    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -2.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.5430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4327  -13.1712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805   -9.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1106   -7.8970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0202  -11.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1001  -12.6863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4431  -14.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3301  -11.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1709   -5.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416   -3.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2765   -3.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 24  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 24  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  2  0  0  0  0
 27  4  2  0  0  0  0
 27  5  1  0  0  0  0
 28  8  2  0  0  0  0
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 29  6  2  0  0  0  0
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 30 10  2  0  0  0  0
 30 11  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 12  1  0  0  0  0
 33 17  1  0  0  0  0
 33 32  2  0  0  0  0
 35 20  1  0  0  0  0
 35 32  1  0  0  0  0
 36 26  1  0  0  0  0
 37 33  1  0  0  0  0
 38 21  1  0  0  0  0
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 41 13  1  0  0  0  0
 41 14  1  0  0  0  0
 41 27  1  0  0  0  0
 42 15  1  0  0  0  0
 42 16  1  0  0  0  0
 42 28  1  0  0  0  0
 43 20  1  0  0  0  0
 43 22  1  0  0  0  0
 43 39  1  0  0  0  0
 44 23  1  0  0  0  0
 44 29  1  0  0  0  0
 44 34  1  0  0  0  0
 45 24  1  0  0  0  0
 45 34  1  0  0  0  0
 45 40  1  0  0  0  0
 46 25  1  0  0  0  0
 47 34  2  0  0  0  0
 48 18  1  0  0  0  0
 48 30  1  0  0  0  0
 49 19  1  0  0  0  0
 49 35  1  0  0  0  0
 50 31  1  0  0  0  0
 50 35  1  0  0  0  0
M  END

HMDB0061035
     RDKit          3D
hydroxyitraconazole
 88 94  0  0  0  0  0  0  0  0999 V2000
   13.3177   -1.7830    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0015   -1.4784    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1482   -2.5335    0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4951   -0.1600    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5788    0.8712    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2566    0.2400    0.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0856    1.2331   -0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    1.3015   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459    0.3114   -0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742    0.0084   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.3976   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    0.1087   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -0.5442   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -0.8190   -0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.3075    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -0.7783    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.6311   -0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    0.1360   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.5042   -2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.2490   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.6803   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693    2.4268   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868    2.9707   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3686    1.9637    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725    2.6418    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2888    1.4964    1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0620    0.5868    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5628   -0.7289    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5243   -1.3092    1.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807   -1.0779    3.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5931   -1.7670    3.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1892   -2.4499    2.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5210   -2.1531    1.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3720    0.4222   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5048    1.0940    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7434    0.9683   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9285    0.1626   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8501   -0.5017   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5885   -0.3694   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2556   -1.2332   -2.2793 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0804    1.0922   -0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    1.3221    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7195   -0.9230    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.6417    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8872   -1.3416    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8431   -0.8370    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9066   -2.5545    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0619   -2.1580    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8501    1.4486    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5959   -0.5383    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3212   -1.4166   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6009   -0.9510    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 48 88  1  0
M  END


  Mrv0541 07091309132D          

 50 56  0  0  0  0            999 V2000
   13.4978  -12.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8409  -14.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2298  -10.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3859   -9.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148  -11.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708  -10.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   -6.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9145   -2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7652  -12.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8847  -12.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5352  -11.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0940   -2.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1001  -12.6863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0061035

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3

> <INCHI_KEY>
ISJVOEOJQLKSJU-UHFFFAOYSA-N

> <FORMULA>
C35H38Cl2N8O5

> <MOLECULAR_WEIGHT>
721.633

> <EXACT_MASS>
720.23422178

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
76.422702188592

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-(3-hydroxybutan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
6.158513782666667

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.834891095205588

> <JCHEM_PKA_STRONGEST_BASIC>
3.9185577877191213

> <JCHEM_POLAR_SURFACE_AREA>
121.02000000000002

> <JCHEM_REFRACTIVITY>
201.83849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061035
     RDKit          3D
hydroxyitraconazole
 88 94  0  0  0  0  0  0  0  0999 V2000
   13.3177   -1.7830    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0015   -1.4784    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1482   -2.5335    0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4951   -0.1600    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5788    0.8712    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2566    0.2400    0.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0856    1.2331   -0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    1.3015   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459    0.3114   -0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742    0.0084   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.3976   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    0.1087   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -0.5442   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -0.8190   -0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.3075    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -0.7783    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.6311   -0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    0.1360   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.5042   -2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.2490   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.6803   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693    2.4268   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868    2.9707   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3686    1.9637    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725    2.6418    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2888    1.4964    1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0620    0.5868    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5628   -0.7289    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5807   -1.0779    3.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5931   -1.7670    3.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5210   -2.1531    1.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3720    0.4222   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5048    1.0940    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7434    0.9683   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9285    0.1626   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5205   -0.0018   -2.4241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8501   -0.5017   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5885   -0.3694   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2556   -1.2332   -2.2793 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0804    1.0922   -0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    1.3221    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    0.5706    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -1.2932   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.5867   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.9230    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.6417    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -0.3447    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872   -1.3416    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0619   -2.1580    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2388   -1.3894   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2156    1.0776    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2501    0.5240   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0883    1.8098    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    2.0085   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092    0.9124   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    0.4021   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.9194    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -2.4242    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -1.4464    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6009   -0.9510    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 32 77  1  0
 35 78  1  0
 36 79  1  0
 39 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 45 84  1  0
 46 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      25.196 -23.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.836 -26.139   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.055  -0.981   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.229 -19.886   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.387 -18.318   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.134 -21.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.292 -19.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.861 -12.088   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.703 -13.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956 -10.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.798 -12.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.025  -2.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.577 -15.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.419 -17.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.671 -14.580   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.514 -16.148   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.038  -2.766   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.145  -8.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.700  -7.105   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.440  -3.591   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.455  -3.650   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.307  -5.318   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.095 -23.681   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.051 -24.157   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.372 -25.663   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.562  -1.302   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.855 -18.479   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.235 -13.495   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.666 -20.971   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.424 -11.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.240  -7.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.501  -3.591   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.007  -3.911   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.111 -22.217   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.470  -4.735   0.000  0.00  0.00           C+0
HETATM   36 Cl   UNK     0      14.592  -0.157   0.000  0.00  0.00          Cl+0
HETATM   37 Cl   UNK     0      13.483  -5.375   0.000  0.00  0.00          Cl+0
HETATM   38  N   UNK     0       5.775  -5.157   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       6.789  -2.880   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      21.341 -24.586   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      16.950 -17.233   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      15.140 -14.741   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       7.934  -3.911   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      20.571 -22.217   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      22.587 -23.681   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      23.227 -26.694   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      23.016 -20.971   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.519  -9.758   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.224  -5.640   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.716  -5.640   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   12   26                                                       
CONECT    4    6   27                                                       
CONECT    5    7   27                                                       
CONECT    6    4   29                                                       
CONECT    7    5   29                                                       
CONECT    8   10   28                                                       
CONECT    9   11   28                                                       
CONECT   10    8   30                                                       
CONECT   11    9   30                                                       
CONECT   12    3   32                                                       
CONECT   13   15   41                                                       
CONECT   14   16   41                                                       
CONECT   15   13   42                                                       
CONECT   16   14   42                                                       
CONECT   17   26   33                                                       
CONECT   18   31   48                                                       
CONECT   19   31   49                                                       
CONECT   20   35   43                                                       
CONECT   21   38   39                                                       
CONECT   22   38   43                                                       
CONECT   23   40   44                                                       
CONECT   24    1   25   45                                                  
CONECT   25    2   24   46                                                  
CONECT   26    3   17   36                                                  
CONECT   27    4    5   41                                                  
CONECT   28    8    9   42                                                  
CONECT   29    6    7   44                                                  
CONECT   30   10   11   48                                                  
CONECT   31   18   19   50                                                  
CONECT   32   12   33   35                                                  
CONECT   33   17   32   37                                                  
CONECT   34   44   45   47                                                  
CONECT   35   20   32   49   50                                             
CONECT   36   26                                                            
CONECT   37   33                                                            
CONECT   38   21   22                                                       
CONECT   39   21   43                                                       
CONECT   40   23   45                                                       
CONECT   41   13   14   27                                                  
CONECT   42   15   16   28                                                  
CONECT   43   20   22   39                                                  
CONECT   44   23   29   34                                                  
CONECT   45   24   34   40                                                  
CONECT   46   25                                                            
CONECT   47   34                                                            
CONECT   48   18   30                                                       
CONECT   49   19   35                                                       
CONECT   50   31   35                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

COMPND    HMDB0061035
HETATM    1  C1  UNL     1      13.318  -1.783   1.257  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.001  -1.478   0.540  1.00  0.00           C  
HETATM    3  O1  UNL     1      11.148  -2.533   0.804  1.00  0.00           O  
HETATM    4  C3  UNL     1      11.495  -0.160   1.110  1.00  0.00           C  
HETATM    5  C4  UNL     1      12.579   0.871   0.806  1.00  0.00           C  
HETATM    6  N1  UNL     1      10.257   0.240   0.507  1.00  0.00           N  
HETATM    7  N2  UNL     1      10.086   1.233  -0.323  1.00  0.00           N  
HETATM    8  C5  UNL     1       8.794   1.302  -0.672  1.00  0.00           C  
HETATM    9  N3  UNL     1       8.146   0.311  -0.031  1.00  0.00           N  
HETATM   10  C6  UNL     1       6.774   0.008  -0.103  1.00  0.00           C  
HETATM   11  C7  UNL     1       6.103   0.398  -1.247  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.749   0.109  -1.340  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.054  -0.544  -0.350  1.00  0.00           C  
HETATM   14  N4  UNL     1       2.674  -0.819  -0.505  1.00  0.00           N  
HETATM   15  C10 UNL     1       1.914  -1.307   0.602  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.499  -0.778   0.571  1.00  0.00           C  
HETATM   17  N5  UNL     1      -0.012  -0.631  -0.795  1.00  0.00           N  
HETATM   18  C12 UNL     1      -1.180   0.136  -0.978  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.679   0.504  -2.216  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.817   1.249  -2.350  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.539   1.680  -1.230  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.669   2.427  -1.397  1.00  0.00           O  
HETATM   23  C16 UNL     1      -5.587   2.971  -0.555  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.369   1.964   0.225  1.00  0.00           C  
HETATM   25  C18 UNL     1      -7.572   2.642   0.920  1.00  0.00           C  
HETATM   26  O3  UNL     1      -8.289   1.496   1.249  1.00  0.00           O  
HETATM   27  C19 UNL     1      -8.062   0.587   0.209  1.00  0.00           C  
HETATM   28  C20 UNL     1      -7.563  -0.729   0.788  1.00  0.00           C  
HETATM   29  N6  UNL     1      -8.524  -1.309   1.695  1.00  0.00           N  
HETATM   30  C21 UNL     1      -8.581  -1.078   3.018  1.00  0.00           C  
HETATM   31  N7  UNL     1      -9.593  -1.767   3.579  1.00  0.00           N  
HETATM   32  C22 UNL     1     -10.189  -2.450   2.584  1.00  0.00           C  
HETATM   33  N8  UNL     1      -9.521  -2.153   1.457  1.00  0.00           N  
HETATM   34  C23 UNL     1      -9.372   0.422  -0.476  1.00  0.00           C  
HETATM   35  C24 UNL     1     -10.505   1.094   0.007  1.00  0.00           C  
HETATM   36  C25 UNL     1     -11.743   0.968  -0.573  1.00  0.00           C  
HETATM   37  C26 UNL     1     -11.929   0.163  -1.673  1.00  0.00           C  
HETATM   38 CL1  UNL     1     -13.521  -0.002  -2.424  1.00  0.00          CL  
HETATM   39  C27 UNL     1     -10.850  -0.502  -2.166  1.00  0.00           C  
HETATM   40  C28 UNL     1      -9.589  -0.369  -1.570  1.00  0.00           C  
HETATM   41 CL2  UNL     1      -8.256  -1.233  -2.279  1.00  0.00          CL  
HETATM   42  O4  UNL     1      -7.080   1.092  -0.615  1.00  0.00           O  
HETATM   43  C29 UNL     1      -3.055   1.322   0.004  1.00  0.00           C  
HETATM   44  C30 UNL     1      -1.907   0.571   0.109  1.00  0.00           C  
HETATM   45  C31 UNL     1       0.741  -1.293  -1.825  1.00  0.00           C  
HETATM   46  C32 UNL     1       2.104  -0.587  -1.842  1.00  0.00           C  
HETATM   47  C33 UNL     1       4.720  -0.923   0.769  1.00  0.00           C  
HETATM   48  C34 UNL     1       6.086  -0.642   0.885  1.00  0.00           C  
HETATM   49  C35 UNL     1       9.068  -0.345   0.701  1.00  0.00           C  
HETATM   50  O5  UNL     1       8.887  -1.342   1.454  1.00  0.00           O  
HETATM   51  H1  UNL     1      13.843  -0.837   1.374  1.00  0.00           H  
HETATM   52  H2  UNL     1      13.907  -2.554   0.718  1.00  0.00           H  
HETATM   53  H3  UNL     1      13.062  -2.158   2.258  1.00  0.00           H  
HETATM   54  H4  UNL     1      12.239  -1.389  -0.532  1.00  0.00           H  
HETATM   55  H5  UNL     1      10.668  -2.864   0.009  1.00  0.00           H  
HETATM   56  H6  UNL     1      11.428  -0.236   2.208  1.00  0.00           H  
HETATM   57  H7  UNL     1      13.216   1.078   1.666  1.00  0.00           H  
HETATM   58  H8  UNL     1      13.250   0.524  -0.026  1.00  0.00           H  
HETATM   59  H9  UNL     1      12.088   1.810   0.452  1.00  0.00           H  
HETATM   60  H10 UNL     1       8.311   2.008  -1.345  1.00  0.00           H  
HETATM   61  H11 UNL     1       6.609   0.912  -2.053  1.00  0.00           H  
HETATM   62  H12 UNL     1       4.188   0.402  -2.228  1.00  0.00           H  
HETATM   63  H13 UNL     1       2.339  -0.919   1.575  1.00  0.00           H  
HETATM   64  H14 UNL     1       1.897  -2.424   0.622  1.00  0.00           H  
HETATM   65  H15 UNL     1      -0.181  -1.446   1.164  1.00  0.00           H  
HETATM   66  H16 UNL     1       0.508   0.237   1.013  1.00  0.00           H  
HETATM   67  H17 UNL     1      -1.105   0.165  -3.080  1.00  0.00           H  
HETATM   68  H18 UNL     1      -3.171   1.514  -3.329  1.00  0.00           H  
HETATM   69  H19 UNL     1      -5.020   3.581   0.215  1.00  0.00           H  
HETATM   70  H20 UNL     1      -6.309   3.662  -1.045  1.00  0.00           H  
HETATM   71  H21 UNL     1      -5.850   1.449   1.017  1.00  0.00           H  
HETATM   72  H22 UNL     1      -8.104   3.222   0.152  1.00  0.00           H  
HETATM   73  H23 UNL     1      -7.246   3.219   1.789  1.00  0.00           H  
HETATM   74  H24 UNL     1      -6.596  -0.538   1.315  1.00  0.00           H  
HETATM   75  H25 UNL     1      -7.321  -1.417  -0.026  1.00  0.00           H  
HETATM   76  H26 UNL     1      -7.890  -0.422   3.527  1.00  0.00           H  
HETATM   77  H27 UNL     1     -11.057  -3.122   2.681  1.00  0.00           H  
HETATM   78  H28 UNL     1     -10.399   1.748   0.881  1.00  0.00           H  
HETATM   79  H29 UNL     1     -12.604   1.494  -0.186  1.00  0.00           H  
HETATM   80  H30 UNL     1     -10.990  -1.136  -3.029  1.00  0.00           H  
HETATM   81  H31 UNL     1      -3.580   1.651   0.919  1.00  0.00           H  
HETATM   82  H32 UNL     1      -1.559   0.306   1.121  1.00  0.00           H  
HETATM   83  H33 UNL     1       1.002  -2.351  -1.530  1.00  0.00           H  
HETATM   84  H34 UNL     1       0.255  -1.253  -2.800  1.00  0.00           H  
HETATM   85  H35 UNL     1       2.749  -1.009  -2.633  1.00  0.00           H  
HETATM   86  H36 UNL     1       1.926   0.491  -1.992  1.00  0.00           H  
HETATM   87  H37 UNL     1       4.252  -1.447   1.594  1.00  0.00           H  
HETATM   88  H38 UNL     1       6.601  -0.951   1.784  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3    4   54
CONECT    3   55
CONECT    4    5    6   56
CONECT    5   57   58   59
CONECT    6    7   49
CONECT    7    8    8
CONECT    8    9   60
CONECT    9   10   49
CONECT   10   11   11   48
CONECT   11   12   61
CONECT   12   13   13   62
CONECT   13   14   47
CONECT   14   15   46
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   45
CONECT   18   19   19   44
CONECT   19   20   67
CONECT   20   21   21   68
CONECT   21   22   43
CONECT   22   23
CONECT   23   24   69   70
CONECT   24   25   42   71
CONECT   25   26   72   73
CONECT   26   27
CONECT   27   28   34   42
CONECT   28   29   74   75
CONECT   29   30   33
CONECT   30   31   31   76
CONECT   31   32
CONECT   32   33   33   77
CONECT   34   35   35   40
CONECT   35   36   78
CONECT   36   37   37   79
CONECT   37   38   39
CONECT   39   40   40   80
CONECT   40   41
CONECT   43   44   44   81
CONECT   44   82
CONECT   45   46   83   84
CONECT   46   85   86
CONECT   47   48   48   87
CONECT   48   88
CONECT   49   50   50
END

HMDB0061035
     RDKit          3D
hydroxyitraconazole
 88 94  0  0  0  0  0  0  0  0999 V2000
   13.3177   -1.7830    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0015   -1.4784    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1482   -2.5335    0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4951   -0.1600    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5788    0.8712    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2566    0.2400    0.5067 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0856    1.2331   -0.3228 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    1.3015   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459    0.3114   -0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742    0.0084   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.3976   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7490    0.1087   -1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -0.5442   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6745   -0.8190   -0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.3075    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -0.7783    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119   -0.6311   -0.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805    0.1360   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.5042   -2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    1.2490   -2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.6803   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693    2.4268   -1.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5868    2.9707   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3686    1.9637    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725    2.6418    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2888    1.4964    1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0620    0.5868    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5628   -0.7289    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5243   -1.3092    1.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807   -1.0779    3.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5931   -1.7670    3.5795 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1892   -2.4499    2.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5210   -2.1531    1.4566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3720    0.4222   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5048    1.0940    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7434    0.9683   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9285    0.1626   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5205   -0.0018   -2.4241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8501   -0.5017   -2.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5885   -0.3694   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2556   -1.2332   -2.2793 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0804    1.0922   -0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552    1.3221    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    0.5706    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -1.2932   -1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -0.5867   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.9230    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.6417    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -0.3447    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872   -1.3416    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8431   -0.8370    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9066   -2.5545    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0619   -2.1580    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2388   -1.3894   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679   -2.8643    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4277   -0.2360    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2156    1.0776    1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2501    0.5240   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0883    1.8098    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    2.0085   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6092    0.9124   -2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    0.4021   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.9194    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -2.4242    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -1.4464    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    0.2375    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    0.1648   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    1.5139   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202    3.5813    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3090    3.6623   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8501    1.4486    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1044    3.2223    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463    3.2187    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5959   -0.5383    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3212   -1.4166   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8903   -0.4221    3.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0571   -3.1222    2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3989    1.7482    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6041    1.4936   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9897   -1.1358   -3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    1.6513    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    0.3064    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0020   -2.3513   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -1.2527   -2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -1.0094   -2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    0.4905   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -1.4472    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009   -0.9510    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 29 30  1  0
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 27 42  1  0
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 17 45  1  0
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 13 47  1  0
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  9 49  1  0
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 48 10  1  0
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  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
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  4 56  1  0
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  5 58  1  0
  5 59  1  0
  8 60  1  0
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 46 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydroxyitraconazole	MeSH

Chemical Formula

C₃₅H₃₈Cl₂N₈O₅

Average Molecular Weight

721.633

Monoisotopic Molecular Weight

720.23422178

IUPAC Name

4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-(3-hydroxybutan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

Traditional Name

4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one

CAS Registry Number

Not Available

SMILES

CC(O)C(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1

InChI Identifier

InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3

InChI Key

ISJVOEOJQLKSJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Phenyltriazole
Phenyl-1,2,4-triazole
Aminophenyl ether
1,3-dichlorobenzene
Phenoxy compound
Phenol ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Alkyl aryl ether
Chlorobenzene
Halobenzene
Ketal
Benzenoid
Aryl chloride
Aryl halide
Monocyclic benzene moiety
1,2,4-triazole
Triazole
Meta-dioxolane
Heteroaromatic compound
Azole
Tertiary amine
Secondary alcohol
Azacycle
Oxacycle
Acetal
Ether
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
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 (HMDB: HMDB0061035)

Organ

Kidney (HMDB: HMDB0061035)
Liver (HMDB: HMDB0061035)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061035)

Cellular substructure

Cytoplasm (HMDB: HMDB0061035)
Membrane (HMDB: HMDB0061035)

Source

Endogenous

Endogenous (HMDB: HMDB0061035)

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
Water Solubility	0.017 g/L	ALOGPS
logP	4.9	ALOGPS
logP	6.16	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	3.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.02 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	201.84 m³·mol⁻¹	ChemAxon
Polarizability	76.42 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	253.735	30932474
DeepCCS	[M-H]-	251.663	30932474
DeepCCS	[M-2H]-	284.903	30932474
DeepCCS	[M+Na]+	259.524	30932474
AllCCS	[M+H]+	256.4	32859911
AllCCS	[M+H-H2O]+	256.1	32859911
AllCCS	[M+NH4]+	256.6	32859911
AllCCS	[M+Na]+	256.6	32859911
AllCCS	[M-H]-	228.4	32859911
AllCCS	[M+Na-2H]-	231.0	32859911
AllCCS	[M+HCOO]-	234.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.72 minutes	32390414
Predicted by Siyang on May 30, 2022	16.1258 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.19 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2957.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	187.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	252.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	133.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	788.3 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	725.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1367.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	670.2 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	1910.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	466.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	515.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	204.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	48.3 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	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
hydroxyitraconazole	CC(O)C(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1	6588.8	Standard polar	33892256
hydroxyitraconazole	CC(O)C(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1	5283.9	Standard non polar	33892256
hydroxyitraconazole	CC(O)C(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1	6546.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - hydroxyitraconazole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hydroxyitraconazole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 10V, Positive-QTOF	splash10-0uk9-0002004900-4fc787871a3e440fec37	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 20V, Positive-QTOF	splash10-03fr-2611029000-f4853d6663cad927266c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 40V, Positive-QTOF	splash10-00dr-9245020000-34d3e471642953c1a17c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 10V, Negative-QTOF	splash10-014i-9012120100-da44fcc857bd40a5cc38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 20V, Negative-QTOF	splash10-014i-9001000000-1c24229326ff84cdf58d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 40V, Negative-QTOF	splash10-017i-9087010000-7e8d672442fc2cc444ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 10V, Positive-QTOF	splash10-00di-0000002900-bffacc6dcd2ae88f332a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 20V, Positive-QTOF	splash10-00dl-0000176900-5f87c75740487bf8229e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 40V, Positive-QTOF	splash10-00dl-4020194100-5a3ef6a079861980767c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 10V, Negative-QTOF	splash10-014i-1000003900-b92e4d73bf72537fe44e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 20V, Negative-QTOF	splash10-0f92-1000019000-c97affb19fbb62e59291	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyitraconazole 40V, Negative-QTOF	splash10-1000-9247316300-f4a924124cbb44f204c0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108222

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

Not Available

Showing metabocard for hydroxyitraconazole (HMDB0061035)

MOL for HMDB0061035 (hydroxyitraconazole)

3D MOL for HMDB0061035 (hydroxyitraconazole)

3D SDF for HMDB0061035 (hydroxyitraconazole)

3D-SDF for HMDB0061035 (hydroxyitraconazole)

PDB for HMDB0061035 (hydroxyitraconazole)

3D PDB for HMDB0061035 (hydroxyitraconazole)

SMILES for HMDB0061035 (hydroxyitraconazole)

INCHI for HMDB0061035 (hydroxyitraconazole)

Structure for HMDB0061035 (hydroxyitraconazole)

3D Structure for HMDB0061035 (hydroxyitraconazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra