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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:14:48 UTC

Update Date

2021-09-14 15:46:19 UTC

HMDB ID

HMDB0061046

Secondary Accession Numbers

HMDB61046

Metabolite Identification

Common Name

M2 di-hydroxylated metabolite

Description

M2 di-hydroxylated metabolite is a metabolite of saquinavir. Saquinavir is an antiretroviral drug used in HIV therapy. It falls in the protease inhibitor class. Two formulations have been marketed: a hard-gel capsule formulation of the mesylate, with trade name Invirase, which requires combination with ritonavir to increase the saquinavir bioavailability; a soft-gel capsule formulation of saquinavir, with trade name Fortovase. Both formulations are generally used as a component of highly active antiretroviral therapy (HAART). (Wikipedia)

Structure

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

  Mrv0541 07091309142D          

 31 34  0  0  0  0            999 V2000
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -4.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -3.6807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16  4  2  0  0  0  0
 16  6  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  5  2  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26  1  1  4  0  0  0
 26 24  2  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
M  END

HMDB0061046
     RDKit          3D
M2 di-hydroxylated metabolite
 59 62  0  0  0  0  0  0  0  0999 V2000
    7.6094    2.1825   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    2.4800    0.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624    2.1539    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    2.5715    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.3590   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    1.0391   -1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.0819   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -0.8601    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -2.0334    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916   -3.0165    1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.2223    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -3.2577    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -2.9141    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -1.6876    0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102   -1.0096   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -0.7303   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.4433   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    0.5130   -0.8327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.2151   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.1911    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830    0.8492    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377    1.5767   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781    1.2472   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5379    0.1599    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933   -0.5861    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2606   -0.2407    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   -0.9871    1.7013 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    0.5714    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    0.2713    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -1.2629    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.0934   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    2.6264    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    2.5919   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    1.0892   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    2.4794    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    1.9347   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    0.1513   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -0.6499    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -3.8828    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -4.1770    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -3.5838    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -1.6847    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    0.1181   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544   -1.6716   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -1.4117   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.0504   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    0.1844   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.8229   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    1.2094    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    2.1970   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647    2.4449   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9522    1.7977   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6041   -0.0977    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329   -1.4357    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    1.6006    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -0.1150    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    1.1471    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    0.2035    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    0.6903   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 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
 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  2  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 14 30  1  0
 30 31  2  0
 31  7  1  0
 30 11  1  0
 29 15  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 31 59  1  0
M  END

  Mrv0541 07091309142D          

 31 34  0  0  0  0            999 V2000
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351   -4.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -3.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -4.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -2.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -3.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662   -3.6807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -1.4984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16  4  2  0  0  0  0
 16  6  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  5  2  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 26  1  1  4  0  0  0
 26 24  2  0  0  0  0
 27 10  1  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061046

> <DATABASE_NAME>
hmdb

> <SMILES>
CN=C(O)C(O)C1=CC2=C(C=CN2C2CCN(CCC3=CC=CC=C3F)CC2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28FN3O3/c1-26-24(31)23(30)17-14-21-19(22(29)15-17)9-13-28(21)18-7-11-27(12-8-18)10-6-16-4-2-3-5-20(16)25/h2-5,9,13-15,18,23,29-30H,6-8,10-12H2,1H3,(H,26,31)

> <INCHI_KEY>
KMSSEFLPBNDJAH-UHFFFAOYSA-N

> <FORMULA>
C24H28FN3O3

> <MOLECULAR_WEIGHT>
425.4958

> <EXACT_MASS>
425.211469982

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.263448610245035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-{1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}-4-hydroxy-1H-indol-6-yl)-2-hydroxy-N-methylethanimidic acid

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
0.6008435889136245

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.401425845318027

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.723870871202872

> <JCHEM_PKA_STRONGEST_BASIC>
9.141704112302461

> <JCHEM_POLAR_SURFACE_AREA>
81.22000000000001

> <JCHEM_REFRACTIVITY>
118.94359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-{1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}-4-hydroxyindol-6-yl)-2-hydroxy-N-methylethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061046
     RDKit          3D
M2 di-hydroxylated metabolite
 59 62  0  0  0  0  0  0  0  0999 V2000
    7.6094    2.1825   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    2.4800    0.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624    2.1539    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    2.5715    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.3590   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    1.0391   -1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.0819   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -0.8601    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -2.0334    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916   -3.0165    1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.2223    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -3.2577    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -2.9141    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -1.6876    0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102   -1.0096   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -0.7303   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.4433   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    0.5130   -0.8327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.2151   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.1911    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830    0.8492    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377    1.5767   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781    1.2472   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5379    0.1599    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933   -0.5861    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2606   -0.2407    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   -0.9871    1.7013 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    0.5714    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    0.2713    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -1.2629    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.0934   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    2.6264    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    2.5919   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    1.0892   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    2.4794    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    1.9347   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    0.1513   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -0.6499    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -3.8828    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -4.1770    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -3.5838    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -1.6847    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    0.1181   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544   -1.6716   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -1.4117   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.0504   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    0.1844   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.8229   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    1.2094    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    2.1970   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647    2.4449   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9522    1.7977   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6041   -0.0977    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329   -1.4357    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    1.6006    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -0.1150    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    1.1471    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    0.2035    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    0.6903   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 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
 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  2  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 14 30  1  0
 30 31  2  0
 31  7  1  0
 30 11  1  0
 29 15  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 31 59  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       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.136  -7.831   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.106  -8.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.660  -6.367   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.599  -8.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.678  -4.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.250  -0.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.287  -1.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.171  -4.262   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.726  -1.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.189  -2.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.154  -6.046   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.123  -7.191   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0      -1.617  -6.871   0.000  0.00  0.00           F+0
HETATM   26  N   UNK     0       7.865   1.303   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -1.695  -2.797   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.198  -0.237   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.531   3.613   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   16                                                       
CONECT    5    3   20                                                       
CONECT    6   10   16                                                       
CONECT    7   11   18                                                       
CONECT    8   12   18                                                       
CONECT    9   13   19                                                       
CONECT   10    6   27                                                       
CONECT   11    7   27                                                       
CONECT   12    8   27                                                       
CONECT   13    9   28                                                       
CONECT   14   17   21                                                       
CONECT   15   17   22                                                       
CONECT   16    4    6   20                                                  
CONECT   17   14   15   23                                                  
CONECT   18    7    8   28                                                  
CONECT   19    9   21   22                                                  
CONECT   20    5   16   25                                                  
CONECT   21   14   19   28                                                  
CONECT   22   15   19   29                                                  
CONECT   23   17   24   30                                                  
CONECT   24   23   26   31                                                  
CONECT   25   20                                                            
CONECT   26    1   24                                                       
CONECT   27   10   11   12                                                  
CONECT   28   13   18   21                                                  
CONECT   29   22                                                            
CONECT   30   23                                                            
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0061046
HETATM    1  C1  UNL     1       7.609   2.182  -0.359  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.468   2.480   0.449  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.262   2.154   0.261  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.323   2.571   1.207  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.820   1.359  -0.906  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.862   1.039  -1.735  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.268   0.082  -0.363  1.00  0.00           C  
HETATM    8  C5  UNL     1       5.157  -0.860   0.088  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.636  -2.033   0.587  1.00  0.00           C  
HETATM   10  O3  UNL     1       5.492  -3.017   1.054  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.266  -2.222   0.618  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.496  -3.258   1.047  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.202  -2.914   0.846  1.00  0.00           C  
HETATM   14  N2  UNL     1       1.099  -1.688   0.300  1.00  0.00           N  
HETATM   15  C10 UNL     1      -0.110  -1.010  -0.045  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.300  -0.730  -1.513  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.765  -0.443  -1.709  1.00  0.00           C  
HETATM   18  N3  UNL     1      -2.326   0.513  -0.833  1.00  0.00           N  
HETATM   19  C13 UNL     1      -3.768   0.215  -0.735  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.456   1.191   0.180  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.883   0.849   0.244  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.838   1.577  -0.434  1.00  0.00           C  
HETATM   23  C17 UNL     1      -8.178   1.247  -0.368  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.538   0.160   0.404  1.00  0.00           C  
HETATM   25  C19 UNL     1      -7.593  -0.586   1.095  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.261  -0.241   1.015  1.00  0.00           C  
HETATM   27  F1  UNL     1      -5.358  -0.987   1.701  1.00  0.00           F  
HETATM   28  C21 UNL     1      -1.845   0.571   0.497  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.377   0.271   0.676  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.374  -1.263   0.160  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.903  -0.093  -0.338  1.00  0.00           C  
HETATM   32  H1  UNL     1       8.500   2.626   0.173  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.556   2.592  -1.394  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.796   1.089  -0.450  1.00  0.00           H  
HETATM   35  H4  UNL     1       4.554   2.479   2.208  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.030   1.935  -1.437  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.838   0.151  -2.128  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.211  -0.650   0.035  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.153  -3.883   1.424  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.929  -4.177   1.470  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.368  -3.584   1.112  1.00  0.00           H  
HETATM   42  H11 UNL     1      -0.978  -1.685   0.224  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.262   0.118  -1.894  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.054  -1.672  -2.052  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.309  -1.412  -1.711  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.862  -0.050  -2.762  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.243   0.184  -1.726  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.823  -0.823  -0.317  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.990   1.209   1.162  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.359   2.197  -0.294  1.00  0.00           H  
HETATM   51  H20 UNL     1      -6.565   2.445  -1.053  1.00  0.00           H  
HETATM   52  H21 UNL     1      -8.952   1.798  -0.888  1.00  0.00           H  
HETATM   53  H22 UNL     1      -9.604  -0.098   0.454  1.00  0.00           H  
HETATM   54  H23 UNL     1      -7.933  -1.436   1.691  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.008   1.601   0.886  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.397  -0.115   1.158  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.170   1.147   0.329  1.00  0.00           H  
HETATM   58  H27 UNL     1      -0.197   0.203   1.778  1.00  0.00           H  
HETATM   59  H28 UNL     1       2.265   0.690  -0.710  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3
CONECT    3    4    5
CONECT    4   35
CONECT    5    6    7   36
CONECT    6   37
CONECT    7    8    8   31
CONECT    8    9   38
CONECT    9   10   11   11
CONECT   10   39
CONECT   11   12   30
CONECT   12   13   13   40
CONECT   13   14   41
CONECT   14   15   30
CONECT   15   16   29   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   28
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   22   22   26
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   25   53
CONECT   25   26   26   54
CONECT   26   27
CONECT   28   29   55   56
CONECT   29   57   58
CONECT   30   31   31
CONECT   31   59
END

HMDB0061046
     RDKit          3D
M2 di-hydroxylated metabolite
 59 62  0  0  0  0  0  0  0  0999 V2000
    7.6094    2.1825   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675    2.4800    0.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2624    2.1539    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    2.5715    1.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.3590   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    1.0391   -1.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.0819   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -0.8601    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -2.0334    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916   -3.0165    1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665   -2.2223    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -3.2577    1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -2.9141    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0993   -1.6876    0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102   -1.0096   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -0.7303   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -0.4433   -1.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    0.5130   -0.8327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.2151   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.1911    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830    0.8492    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377    1.5767   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781    1.2472   -0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5379    0.1599    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5933   -0.5861    1.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2606   -0.2407    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3583   -0.9871    1.7013 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    0.5714    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    0.2713    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -1.2629    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029   -0.0934   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    2.6264    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5556    2.5919   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    1.0892   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    2.4794    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298    1.9347   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    0.1513   -2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109   -0.6499    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -3.8828    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -4.1770    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -3.5838    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -1.6847    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2620    0.1181   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544   -1.6716   -2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -1.4117   -1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -0.0504   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    0.1844   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.8229   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    1.2094    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    2.1970   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647    2.4449   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9522    1.7977   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6041   -0.0977    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9329   -1.4357    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    1.6006    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967   -0.1150    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    1.1471    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    0.2035    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    0.6903   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 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
 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  2  0
 26 27  1  0
 18 28  1  0
 28 29  1  0
 14 30  1  0
 30 31  2  0
 31  7  1  0
 30 11  1  0
 29 15  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 29 58  1  0
 31 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈FN₃O₃

Average Molecular Weight

425.4958

Monoisotopic Molecular Weight

425.211469982

IUPAC Name

2-(1-{1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}-4-hydroxy-1H-indol-6-yl)-2-hydroxy-N-methylethanimidic acid

Traditional Name

2-(1-{1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}-4-hydroxyindol-6-yl)-2-hydroxy-N-methylethanimidic acid

CAS Registry Number

Not Available

SMILES

CN=C(O)C(O)C1=CC2=C(C=CN2C2CCN(CCC3=CC=CC=C3F)CC2)C(O)=C1

InChI Identifier

InChI=1S/C24H28FN3O3/c1-26-24(31)23(30)17-14-21-19(22(29)15-17)9-13-28(21)18-7-11-27(12-8-18)10-6-16-4-2-3-5-20(16)25/h2-5,9,13-15,18,23,29-30H,6-8,10-12H2,1H3,(H,26,31)

InChI Key

KMSSEFLPBNDJAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Hydroxyindole
Phenethylamine
Indole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Fluorobenzene
Halobenzene
Substituted pyrrole
Piperidine
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Azacycle
Organic 1,3-dipolar compound
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061046)

Organ

Kidney (HMDB: HMDB0061046)
Liver (HMDB: HMDB0061046)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061046)

Cellular substructure

Cytoplasm (HMDB: HMDB0061046)

Source

Endogenous

Endogenous (HMDB: HMDB0061046)

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	0.042 g/L	ALOGPS
logP	3.35	ALOGPS
logP	0.6	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.94 m³·mol⁻¹	ChemAxon
Polarizability	46.26 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]+	203.522	30932474
DeepCCS	[M-H]-	201.165	30932474
DeepCCS	[M-2H]-	234.879	30932474
DeepCCS	[M+Na]+	210.108	30932474
AllCCS	[M+H]+	202.8	32859911
AllCCS	[M+H-H2O]+	200.6	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	200.2	32859911
AllCCS	[M+HCOO]-	201.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
M2 di-hydroxylated metabolite	CN=C(O)C(O)C1=CC2=C(C=CN2C2CCN(CCC3=CC=CC=C3F)CC2)C(O)=C1	4303.9	Standard polar	33892256
M2 di-hydroxylated metabolite	CN=C(O)C(O)C1=CC2=C(C=CN2C2CCN(CCC3=CC=CC=C3F)CC2)C(O)=C1	3228.6	Standard non polar	33892256
M2 di-hydroxylated metabolite	CN=C(O)C(O)C1=CC2=C(C=CN2C2CCN(CCC3=CC=CC=C3F)CC2)C(O)=C1	3846.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
M2 di-hydroxylated metabolite,1TMS,isomer #1	CN=C(O[Si](C)(C)C)C(O)C1=CC(O)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3577.6	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,1TMS,isomer #2	CN=C(O)C(O[Si](C)(C)C)C1=CC(O)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3654.0	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,1TMS,isomer #3	CN=C(O)C(O)C1=CC(O[Si](C)(C)C)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3686.9	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,2TMS,isomer #1	CN=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC(O)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3559.8	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,2TMS,isomer #2	CN=C(O[Si](C)(C)C)C(O)C1=CC(O[Si](C)(C)C)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3535.4	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,2TMS,isomer #3	CN=C(O)C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3599.3	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,3TMS,isomer #1	CN=C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC(O[Si](C)(C)C)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3553.8	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,1TBDMS,isomer #1	CN=C(O[Si](C)(C)C(C)(C)C)C(O)C1=CC(O)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3793.3	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,1TBDMS,isomer #2	CN=C(O)C(O[Si](C)(C)C(C)(C)C)C1=CC(O)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3881.5	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,1TBDMS,isomer #3	CN=C(O)C(O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3907.8	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,2TBDMS,isomer #1	CN=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC(O)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3965.4	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,2TBDMS,isomer #2	CN=C(O[Si](C)(C)C(C)(C)C)C(O)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	3939.8	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,2TBDMS,isomer #3	CN=C(O)C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	4024.5	Semi standard non polar	33892256
M2 di-hydroxylated metabolite,3TBDMS,isomer #1	CN=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC(O[Si](C)(C)C(C)(C)C)=C2C=CN(C3CCN(CCC4=CC=CC=C4F)CC3)C2=C1	4083.7	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 - M2 di-hydroxylated metabolite GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3697100000-f93e3f26464937e3244b	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - M2 di-hydroxylated metabolite GC-MS (3 TMS) - 70eV, Positive	splash10-0a6r-5642496000-fbb1a12821015ae05465	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - M2 di-hydroxylated metabolite GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - M2 di-hydroxylated metabolite GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - M2 di-hydroxylated metabolite 10V, Positive-QTOF	splash10-004i-1105900000-93306f826e43b73ac9ea	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - M2 di-hydroxylated metabolite 20V, Positive-QTOF	splash10-0600-3669300000-da5f9b0df21a13e5276d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - M2 di-hydroxylated metabolite 40V, Positive-QTOF	splash10-00di-1973000000-a6aabefd7f2b5964272c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - M2 di-hydroxylated metabolite 10V, Negative-QTOF	splash10-00di-0003900000-f78729aee1bbb427b94a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - M2 di-hydroxylated metabolite 20V, Negative-QTOF	splash10-00rj-1029200000-29c1d9ab348d33280c64	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - M2 di-hydroxylated metabolite 40V, Negative-QTOF	splash10-052v-3294000000-aef4457830f1135c4ad4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - M2 di-hydroxylated metabolite 10V, Positive-QTOF	splash10-0a4i-0002900000-012e02ec7e405c59be61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - M2 di-hydroxylated metabolite 20V, Positive-QTOF	splash10-0pb9-0009500000-28aae697ee54c0375a7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - M2 di-hydroxylated metabolite 40V, Positive-QTOF	splash10-00di-1922100000-fa4c9f94232a586fd4c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - M2 di-hydroxylated metabolite 10V, Negative-QTOF	splash10-00di-0001900000-33c45f82f16a3c1a02f5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - M2 di-hydroxylated metabolite 20V, Negative-QTOF	splash10-014j-1009100000-06fd1b49f2ea3949c0e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - M2 di-hydroxylated metabolite 40V, Negative-QTOF	splash10-044l-6592200000-ff761f932ac125c71810	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

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

131770012

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 M2 di-hydroxylated metabolite (HMDB0061046)

MOL for HMDB0061046 (M2 di-hydroxylated metabolite)

3D MOL for HMDB0061046 (M2 di-hydroxylated metabolite)

3D SDF for HMDB0061046 (M2 di-hydroxylated metabolite)

3D-SDF for HMDB0061046 (M2 di-hydroxylated metabolite)

PDB for HMDB0061046 (M2 di-hydroxylated metabolite)

3D PDB for HMDB0061046 (M2 di-hydroxylated metabolite)

SMILES for HMDB0061046 (M2 di-hydroxylated metabolite)

INCHI for HMDB0061046 (M2 di-hydroxylated metabolite)

Structure for HMDB0061046 (M2 di-hydroxylated metabolite)

3D Structure for HMDB0061046 (M2 di-hydroxylated metabolite)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra