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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:00:52 UTC

Update Date

2021-09-14 15:45:06 UTC

HMDB ID

HMDB0060809

Secondary Accession Numbers

HMDB60809

Metabolite Identification

Common Name

CD 1790

Description

CD 1790 belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Linagliptin (once-daily) was approved by the US FDA on 2 May 2011 for treatment of type II diabetes. CD 1790 is a moderately basic compound (based on its pKa). CD 1790 is a metabolite of linagliptin. Linagliptin (BI-1356, trade names Tradjenta and Trajenta) is a DPP-4 inhibitor developed by Boehringer Ingelheim for treatment of type II diabetes. It is being marketed by Boehringer Ingelheim and Lilly.

Structure

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


  Mrv0541 07041312002D          

 35 39  0  0  0  0            999 V2000
   -5.6039    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8880   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4755   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 35  1  0  0  0  0
M  END

HMDB0060809
     RDKit          3D
CD 1790
 62 66  0  0  0  0  0  0  0  0999 V2000
   -3.9278   -3.6551    2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -2.4368    2.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -1.4214    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -0.1793    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5022    0.3126   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.9204   -0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    2.2547    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    3.1441   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7264    2.5534   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295    1.2436   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7504    1.4260    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    0.2450   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    0.1091   -1.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -0.5089   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.7068   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -1.3271    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -1.5272    1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -1.7401   -0.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -2.3941   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.3982    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -0.5045    1.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.4008    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    1.3901    2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    0.4373    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    1.3412    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.3582    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320    0.4436   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035   -0.4594   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -0.4961   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -1.3880   -0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0777   -0.7156   -3.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5081    2.2452    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    3.2398   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    4.1904   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572    3.2854   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    2.4792   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870    0.7892   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5584    0.8619    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -0.4026   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -0.3982    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -3.1487   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5694    1.2301    3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    2.4358    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    1.2423    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    2.0503    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  5  1  0
 31 21  1  0
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 34 15  1  0
 30 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
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 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 35 60  1  0
 35 61  1  0
 35 62  1  0
M  END


  Mrv0541 07041312002D          

 35 39  0  0  0  0            999 V2000
   -5.6039    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1830    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0060809

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1CCCC(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N7O3/c1-4-5-13-31-21-22(28-24(31)30-12-8-9-17(33)14-30)29(3)25(35)32(23(21)34)15-20-26-16(2)18-10-6-7-11-19(18)27-20/h6-7,10-11,17,33H,8-9,12-15H2,1-3H3

> <INCHI_KEY>
QAHWUJQHJPWQGS-UHFFFAOYSA-N

> <FORMULA>
C25H27N7O3

> <MOLECULAR_WEIGHT>
473.527

> <EXACT_MASS>
473.217537765

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.23160349642152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(but-2-yn-1-yl)-8-(3-hydroxypiperidin-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.9096770136666676

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.86751065889677

> <JCHEM_PKA_STRONGEST_BASIC>
1.9423293208179868

> <JCHEM_POLAR_SURFACE_AREA>
107.69

> <JCHEM_REFRACTIVITY>
131.7749

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(but-2-yn-1-yl)-8-(3-hydroxypiperidin-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060809
     RDKit          3D
CD 1790
 62 66  0  0  0  0  0  0  0  0999 V2000
   -3.9278   -3.6551    2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -2.4368    2.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -1.4214    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -0.1793    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -0.1925    0.4285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    0.3126   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.9204   -0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    2.2547    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    3.1441   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7264    2.5534   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295    1.2436   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7504    1.4260    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    0.2450   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    0.1091   -1.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -0.5089   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.7068   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -1.3271    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -1.5272    1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -1.7401   -0.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -2.3941   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.3982    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -0.5045    1.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.4008    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    1.3901    2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    0.4373    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    1.3412    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.3582    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320    0.4436   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035   -0.4594   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -0.4961   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -1.3880   -0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -1.5389   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -1.9518   -2.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.9333   -2.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.7156   -3.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -4.5213    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -3.6294    3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143   -3.7495    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.6870    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.0204    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    2.6317    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    2.2452    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    3.2398   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    4.1904   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572    3.2854   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    2.4792   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870    0.7892   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5584    0.8619    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -0.4026   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -0.3982    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -3.1487   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -2.8842    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    1.2301    3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    2.4358    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    1.2423    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    2.0503    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342    2.0746    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9182    0.4538   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263   -1.1710   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    0.1832   -4.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -1.6431   -4.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.6166   -4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 19 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 16  5  1  0
 31 21  1  0
 13  7  1  0
 34 15  1  0
 30 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 20 51  1  0
 20 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 35 60  1  0
 35 61  1  0
 35 62  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0     -10.461   2.131   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.954   1.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.448   1.491   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.942   1.171   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.466  -0.294   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.371  -1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -5.466  -2.786   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -7.911  -1.540   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -8.681  -2.874   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.221  -2.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.991  -1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.221  -0.206   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.991   1.127   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.681  -0.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   27                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   14                                                       
CONECT   25   12   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    8   28                                                  
CONECT   28   27                                                            
CONECT   29    6   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0060809
HETATM    1  C1  UNL     1      -3.928  -3.655   2.810  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.198  -2.437   2.460  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.615  -1.421   2.179  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.922  -0.179   1.833  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.662  -0.192   0.429  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.502   0.313  -0.498  1.00  0.00           C  
HETATM    7  N2  UNL     1      -3.779   0.920  -0.241  1.00  0.00           N  
HETATM    8  C6  UNL     1      -3.904   2.255   0.319  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.461   3.144  -0.740  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.726   2.553  -1.288  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.130   1.244  -0.691  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.750   1.426   0.547  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.031   0.245  -0.534  1.00  0.00           C  
HETATM   14  N3  UNL     1      -1.906   0.109  -1.679  1.00  0.00           N  
HETATM   15  C11 UNL     1      -0.718  -0.509  -1.524  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.556  -0.707  -0.155  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.580  -1.327   0.306  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.770  -1.527   1.529  1.00  0.00           O  
HETATM   19  N4  UNL     1       1.529  -1.740  -0.551  1.00  0.00           N  
HETATM   20  C14 UNL     1       2.744  -2.394  -0.066  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.787  -1.398   0.175  1.00  0.00           C  
HETATM   22  N5  UNL     1       3.715  -0.504   1.173  1.00  0.00           N  
HETATM   23  C16 UNL     1       4.675   0.401   1.424  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.562   1.390   2.547  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.807   0.437   0.632  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.823   1.341   0.851  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.948   1.358   0.055  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.032   0.444  -0.973  1.00  0.00           C  
HETATM   29  C22 UNL     1       7.003  -0.459  -1.183  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.872  -0.496  -0.401  1.00  0.00           C  
HETATM   31  N6  UNL     1       4.874  -1.388  -0.612  1.00  0.00           N  
HETATM   32  C24 UNL     1       1.352  -1.539  -1.862  1.00  0.00           C  
HETATM   33  O3  UNL     1       2.283  -1.952  -2.635  1.00  0.00           O  
HETATM   34  N7  UNL     1       0.251  -0.933  -2.364  1.00  0.00           N  
HETATM   35  C25 UNL     1       0.078  -0.716  -3.787  1.00  0.00           C  
HETATM   36  H1  UNL     1      -3.253  -4.521   2.775  1.00  0.00           H  
HETATM   37  H2  UNL     1      -4.302  -3.629   3.877  1.00  0.00           H  
HETATM   38  H3  UNL     1      -4.814  -3.749   2.175  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.618   0.687   2.069  1.00  0.00           H  
HETATM   40  H5  UNL     1      -1.030  -0.020   2.480  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.890   2.632   0.577  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.508   2.245   1.252  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.689   3.240  -1.542  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.610   4.190  -0.336  1.00  0.00           H  
HETATM   45  H10 UNL     1      -6.557   3.285  -1.064  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.713   2.479  -2.410  1.00  0.00           H  
HETATM   47  H12 UNL     1      -6.887   0.789  -1.398  1.00  0.00           H  
HETATM   48  H13 UNL     1      -7.558   0.862   0.595  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.892  -0.403  -1.446  1.00  0.00           H  
HETATM   50  H15 UNL     1      -5.267  -0.398   0.344  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.012  -3.149  -0.820  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.491  -2.884   0.917  1.00  0.00           H  
HETATM   53  H18 UNL     1       3.569   1.230   3.001  1.00  0.00           H  
HETATM   54  H19 UNL     1       4.684   2.436   2.141  1.00  0.00           H  
HETATM   55  H20 UNL     1       5.350   1.242   3.300  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.703   2.050   1.682  1.00  0.00           H  
HETATM   57  H22 UNL     1       8.734   2.075   0.248  1.00  0.00           H  
HETATM   58  H23 UNL     1       8.918   0.454  -1.608  1.00  0.00           H  
HETATM   59  H24 UNL     1       7.126  -1.171  -2.020  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.627   0.183  -4.151  1.00  0.00           H  
HETATM   61  H26 UNL     1       0.472  -1.643  -4.299  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.999  -0.617  -4.038  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5   39   40
CONECT    5    6   16
CONECT    6    7   14   14
CONECT    7    8   13
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   13   47
CONECT   12   48
CONECT   13   49   50
CONECT   14   15
CONECT   15   16   16   34
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   32
CONECT   20   21   51   52
CONECT   21   22   22   31
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   53   54   55
CONECT   25   26   30
CONECT   26   27   27   56
CONECT   27   28   57
CONECT   28   29   29   58
CONECT   29   30   59
CONECT   30   31   31
CONECT   32   33   33   34
CONECT   34   35
CONECT   35   60   61   62
END

HMDB0060809
     RDKit          3D
CD 1790
 62 66  0  0  0  0  0  0  0  0999 V2000
   -3.9278   -3.6551    2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -2.4368    2.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -1.4214    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222   -0.1793    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -0.1925    0.4285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    0.3126   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789    0.9204   -0.2411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9038    2.2547    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613    3.1441   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7264    2.5534   -1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295    1.2436   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7504    1.4260    0.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310    0.2450   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055    0.1091   -1.6795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -0.5089   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -0.7068   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -1.3271    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -1.5272    1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -1.7401   -0.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435   -2.3941   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.3982    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -0.5045    1.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.4008    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    1.3901    2.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    0.4373    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8231    1.3412    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.3582    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0320    0.4436   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035   -0.4594   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720   -0.4961   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -1.3880   -0.6124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -1.5389   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833   -1.9518   -2.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.9333   -2.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -0.7156   -3.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -4.5213    2.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021   -3.6294    3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143   -3.7495    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.6870    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.0204    2.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    2.6317    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    2.2452    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    3.2398   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    4.1904   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5572    3.2854   -1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7129    2.4792   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8870    0.7892   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5584    0.8619    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915   -0.4026   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2672   -0.3982    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -3.1487   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914   -2.8842    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694    1.2301    3.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    2.4358    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    1.2423    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    2.0503    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7342    2.0746    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9182    0.4538   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263   -1.1710   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    0.1832   -4.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -1.6431   -4.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.6166   -4.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 19 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 16  5  1  0
 31 21  1  0
 13  7  1  0
 34 15  1  0
 30 25  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 20 51  1  0
 20 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 35 60  1  0
 35 61  1  0
 35 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇N₇O₃

Average Molecular Weight

473.527

Monoisotopic Molecular Weight

473.217537765

IUPAC Name

7-(but-2-yn-1-yl)-8-(3-hydroxypiperidin-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Traditional Name

7-(but-2-yn-1-yl)-8-(3-hydroxypiperidin-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

CAS Registry Number

Not Available

SMILES

CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1CCCC(O)C1

InChI Identifier

InChI=1S/C25H27N7O3/c1-4-5-13-31-21-22(28-24(31)30-12-8-9-17(33)14-30)29(3)25(35)32(23(21)34)15-20-26-16(2)18-10-6-7-11-19(18)27-20/h6-7,10-11,17,33H,8-9,12-15H2,1-3H3

InChI Key

QAHWUJQHJPWQGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
Diazanaphthalene
6-oxopurine
Quinazoline
Purinone
Alkaloid or derivatives
Dialkylarylamine
Pyrimidone
Piperidine
Benzenoid
Pyrimidine
Aminoimidazole
N-substituted imidazole
Heteroaromatic compound
Vinylogous amide
Imidazole
Azole
Lactam
Urea
Secondary alcohol
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060809)

Organ

Kidney (HMDB: HMDB0060809)
Liver (HMDB: HMDB0060809)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060809)

Cellular substructure

Cytoplasm (HMDB: HMDB0060809)
Membrane (HMDB: HMDB0060809)

Source

Endogenous

Endogenous (HMDB: HMDB0060809)

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	0.06 g/L	ALOGPS
logP	2.7	ALOGPS
logP	2.91	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	1.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	107.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.77 m³·mol⁻¹	ChemAxon
Polarizability	51.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.845	31661259
DarkChem	[M-H]-	204.057	31661259
DeepCCS	[M+H]+	208.496	30932474
DeepCCS	[M-H]-	206.101	30932474
DeepCCS	[M-2H]-	239.498	30932474
DeepCCS	[M+Na]+	214.528	30932474
AllCCS	[M+H]+	211.1	32859911
AllCCS	[M+H-H2O]+	209.1	32859911
AllCCS	[M+NH4]+	212.9	32859911
AllCCS	[M+Na]+	213.4	32859911
AllCCS	[M-H]-	208.1	32859911
AllCCS	[M+Na-2H]-	208.7	32859911
AllCCS	[M+HCOO]-	209.5	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.	3.74 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4494 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.98 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1848.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	163.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	157.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	91.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	338.9 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	409.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	771.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	424.6 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	1429.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	251.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	347.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	166.2 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	21.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
CD 1790	CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1CCCC(O)C1	4471.5	Standard polar	33892256
CD 1790	CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1CCCC(O)C1	4085.5	Standard non polar	33892256
CD 1790	CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1CCCC(O)C1	4176.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
CD 1790,1TMS,isomer #1	CC#CCN1C(N2CCCC(O[Si](C)(C)C)C2)=NC2=C1C(=O)N(CC1=NC(C)=C3C=CC=CC3=N1)C(=O)N2C	4331.5	Semi standard non polar	33892256
CD 1790,1TBDMS,isomer #1	CC#CCN1C(N2CCCC(O[Si](C)(C)C(C)(C)C)C2)=NC2=C1C(=O)N(CC1=NC(C)=C3C=CC=CC3=N1)C(=O)N2C	4498.9	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 - CD 1790 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-1221900000-fcdd444d8e6423ceb153	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CD 1790 GC-MS (1 TMS) - 70eV, Positive	splash10-001j-7304790000-51796bee7cb0ededbdc1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - CD 1790 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 - CD 1790 10V, Positive-QTOF	splash10-0a4i-0001900000-f1500e8cfa42b2ca4021	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CD 1790 20V, Positive-QTOF	splash10-0pb9-0123900000-a0782955193a86afa92a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CD 1790 40V, Positive-QTOF	splash10-0zfr-9561400000-c977c0fbff7dc26d0b23	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CD 1790 10V, Negative-QTOF	splash10-00di-0000900000-f688c2e0526556750a39	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CD 1790 20V, Negative-QTOF	splash10-0uk9-0001900000-41e9f0a48237a85437e7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CD 1790 40V, Negative-QTOF	splash10-0udm-0937400000-e21ff9da69351a702873	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CD 1790 10V, Positive-QTOF	splash10-00di-0000900000-e966a05453367bd098aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CD 1790 20V, Positive-QTOF	splash10-00di-0100900000-b5c4918b102430e7f2e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CD 1790 40V, Positive-QTOF	splash10-0aor-0930200000-31c8080dee9a363b5176	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CD 1790 10V, Negative-QTOF	splash10-00di-0000900000-f58b83312030586af1d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CD 1790 20V, Negative-QTOF	splash10-00di-0001900000-472c033b9dcf433e6e7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CD 1790 40V, Negative-QTOF	splash10-0udi-0659700000-c0dbaa176d0cdfc4c80f	2021-10-12	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

91971625

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 CD 1790 (HMDB0060809)

MOL for HMDB0060809 (CD 1790)

3D MOL for HMDB0060809 (CD 1790)

3D SDF for HMDB0060809 (CD 1790)

3D-SDF for HMDB0060809 (CD 1790)

PDB for HMDB0060809 (CD 1790)

3D PDB for HMDB0060809 (CD 1790)

SMILES for HMDB0060809 (CD 1790)

INCHI for HMDB0060809 (CD 1790)

Structure for HMDB0060809 (CD 1790)

3D Structure for HMDB0060809 (CD 1790)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra