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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:10:40 UTC

Update Date

2021-09-14 14:58:51 UTC

HMDB ID

HMDB0060979

Secondary Accession Numbers

HMDB60979

Metabolite Identification

Common Name

hydroxyrepaglinide

Description

hydroxyrepaglinide belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. hydroxyrepaglinide is a strong basic compound (based on its pKa). hydroxyrepaglinide is a metabolite of repaglinide. Repaglinide is for the treatment of type II diabetes. Repaglinide belongs to the meglitinide class of blood glucose-lowering drugs. It is supplied by Novo Nordisk. It is sold in Japan by Dainippon Sumitomo Pharma.

Structure

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


  Mrv0541 07091309102D          

 34 36  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
    0.0000   -4.1250    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   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   -4.9500    0.0000 C   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
   -2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
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 21  9  2  0  0  0  0
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 30 20  1  0  0  0  0
 31 26  1  0  0  0  0
 32 27  2  0  0  0  0
 33 27  1  0  0  0  0
 34  4  1  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0060979
     RDKit          3D
hydroxyrepaglinide
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.2460   -3.8554   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -2.8131   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008   -1.6110   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6920   -1.1954   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2997    1.0815   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4147    2.8442    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    1.8221    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    0.5793    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    0.3855    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.9089   -0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -1.8535    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6103   -0.0618    0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4730   -2.6711   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9460    3.3825    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    3.5113    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31  4  1  0
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 34 70  1  0
M  END


  Mrv0541 07091309102D          

 34 36  0  0  0  0            999 V2000
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    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
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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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 34  4  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060979

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)

> <INCHI_KEY>
OBMAZJVHPAVADF-UHFFFAOYSA-N

> <FORMULA>
C27H36N2O5

> <MOLECULAR_WEIGHT>
468.5851

> <EXACT_MASS>
468.262422272

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.100474251986796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxy-4-[({1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]benzoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.409374631500008

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.151791008510499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.909332776817116

> <JCHEM_PKA_STRONGEST_BASIC>
3.1012706975571214

> <JCHEM_POLAR_SURFACE_AREA>
102.59

> <JCHEM_REFRACTIVITY>
133.7113

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-4-[({1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060979
     RDKit          3D
hydroxyrepaglinide
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.2460   -3.8554   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -2.8131   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008   -1.6110   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -0.8458    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -1.1954   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.4163    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.7639   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.2612    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -0.6928    2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.4688    0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.0815   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    2.1200   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    3.4203   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    3.7159    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    4.6589   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    1.4261    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    2.6585    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147    2.8442    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    1.8221    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    0.5793    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    0.3855    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.9089   -0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -1.8535    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -2.9808    1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -3.6015   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -2.6460   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558   -2.2351   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -1.4476   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.7460    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.1257    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    0.3439    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    0.7101    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -0.0618    0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650    1.9051    1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -4.2463   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538   -3.4884    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9134   -4.7451    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270   -3.2088   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -2.6711   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -2.1001   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -0.4266   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -1.8966    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.6302    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    0.2164   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    1.5606   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    2.3317   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    3.5537   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    3.3825    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    3.5113    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    4.8475    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    4.3246   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    5.2467   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    5.3705   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    3.5002    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922    3.8493    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3288    1.9592    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803   -0.2995    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -2.3318    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -1.4388    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -2.5661    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -3.7407    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465   -4.2555   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -4.2701   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -3.1896   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585   -2.2356   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.7040   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -1.8323   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    1.3709    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    2.0588    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135    2.3716    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 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
 26 28  1  0
  6 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31  4  1  0
 21 16  1  0
 28 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 34 70  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       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -5.335   1.540   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4    1   34                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    8   13                                                       
CONECT    8    7   20                                                       
CONECT    9    5   21                                                       
CONECT   10    6   24                                                       
CONECT   11   12   19                                                       
CONECT   12   11   22                                                       
CONECT   13    7   29                                                       
CONECT   14   18   23                                                       
CONECT   15   19   25                                                       
CONECT   16   19   26                                                       
CONECT   17   20   29                                                       
CONECT   18    2    3   14                                                  
CONECT   19   11   15   16                                                  
CONECT   20    8   17   30                                                  
CONECT   21    9   23   24                                                  
CONECT   22   12   25   27                                                  
CONECT   23   14   21   28                                                  
CONECT   24   10   21   29                                                  
CONECT   25   15   22   34                                                  
CONECT   26   16   28   31                                                  
CONECT   27   22   32   33                                                  
CONECT   28   23   26                                                       
CONECT   29   13   17   24                                                  
CONECT   30   20                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   27                                                            
CONECT   34    4   25                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0060979
HETATM    1  C1  UNL     1       5.246  -3.855  -0.172  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.016  -2.813  -0.954  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.101  -1.611  -0.275  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.013  -0.846   0.095  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.692  -1.195  -0.171  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.638  -0.416   0.210  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.216  -0.764  -0.023  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.351  -0.261   1.072  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.737  -0.693   2.366  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.624   0.469   0.891  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.300   1.081  -0.191  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.656   2.120  -0.959  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.133   3.420  -0.693  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.903   3.716   0.319  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.971   4.659  -0.962  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.705   1.426   0.266  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.102   2.658   0.682  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.415   2.844   1.189  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.316   1.822   1.278  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.920   0.579   0.860  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.615   0.386   0.356  1.00  0.00           C  
HETATM   22  N2  UNL     1      -3.243  -0.909  -0.058  1.00  0.00           N  
HETATM   23  C19 UNL     1      -2.701  -1.854   0.925  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.747  -2.981   1.074  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.025  -3.601  -0.261  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.313  -2.646  -1.364  1.00  0.00           C  
HETATM   27  O3  UNL     1      -5.656  -2.235  -1.342  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.365  -1.448  -1.402  1.00  0.00           C  
HETATM   29  C24 UNL     1       2.916   0.746   0.881  1.00  0.00           C  
HETATM   30  C25 UNL     1       4.221   1.126   1.161  1.00  0.00           C  
HETATM   31  C26 UNL     1       5.288   0.344   0.777  1.00  0.00           C  
HETATM   32  C27 UNL     1       6.683   0.710   1.075  1.00  0.00           C  
HETATM   33  O4  UNL     1       7.610  -0.062   0.755  1.00  0.00           O  
HETATM   34  O5  UNL     1       6.965   1.905   1.702  1.00  0.00           O  
HETATM   35  H1  UNL     1       4.372  -4.246  -0.720  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.954  -3.488   0.844  1.00  0.00           H  
HETATM   37  H3  UNL     1       5.913  -4.745   0.044  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.027  -3.209  -1.216  1.00  0.00           H  
HETATM   39  H5  UNL     1       5.473  -2.671  -1.921  1.00  0.00           H  
HETATM   40  H6  UNL     1       3.502  -2.100  -0.698  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.923  -0.427  -1.019  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.189  -1.897   0.008  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.063  -1.630   2.498  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.493   0.216  -0.922  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.083   1.561  -1.697  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.473   2.332  -1.818  1.00  0.00           H  
HETATM   47  H13 UNL     1       0.601   3.554  -1.695  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.946   3.382   0.024  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.660   3.511   1.358  1.00  0.00           H  
HETATM   50  H16 UNL     1       1.041   4.847   0.292  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.917   4.325  -1.412  1.00  0.00           H  
HETATM   52  H18 UNL     1      -1.091   5.247  -0.018  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.523   5.371  -1.686  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.492   3.500   0.702  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.692   3.849   1.510  1.00  0.00           H  
HETATM   56  H22 UNL     1      -6.329   1.959   1.664  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.580  -0.299   0.897  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.774  -2.332   0.594  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.538  -1.439   1.909  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.700  -2.566   1.510  1.00  0.00           H  
HETATM   61  H27 UNL     1      -3.296  -3.741   1.731  1.00  0.00           H  
HETATM   62  H28 UNL     1      -3.146  -4.256  -0.508  1.00  0.00           H  
HETATM   63  H29 UNL     1      -4.930  -4.270  -0.153  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.172  -3.190  -2.338  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.059  -2.236  -0.455  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.790  -0.704  -2.097  1.00  0.00           H  
HETATM   67  H33 UNL     1      -2.400  -1.832  -1.771  1.00  0.00           H  
HETATM   68  H34 UNL     1       2.111   1.371   1.222  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.433   2.059   1.690  1.00  0.00           H  
HETATM   70  H36 UNL     1       6.314   2.372   2.290  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4
CONECT    4    5    5   31
CONECT    5    6   40
CONECT    6    7   29   29
CONECT    7    8   41   42
CONECT    8    9   10   10
CONECT    9   43
CONECT   10   11
CONECT   11   12   16   44
CONECT   12   13   45   46
CONECT   13   14   15   47
CONECT   14   48   49   50
CONECT   15   51   52   53
CONECT   16   17   17   21
CONECT   17   18   54
CONECT   18   19   19   55
CONECT   19   20   56
CONECT   20   21   21   57
CONECT   21   22
CONECT   22   23   28
CONECT   23   24   58   59
CONECT   24   25   60   61
CONECT   25   26   62   63
CONECT   26   27   28   64
CONECT   27   65
CONECT   28   66   67
CONECT   29   30   68
CONECT   30   31   31   69
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   70
END

HMDB0060979
     RDKit          3D
hydroxyrepaglinide
 70 72  0  0  0  0  0  0  0  0999 V2000
    5.2460   -3.8554   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0159   -2.8131   -0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008   -1.6110   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130   -0.8458    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -1.1954   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.4163    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162   -0.7639   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.2612    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -0.6928    2.3662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245    0.4688    0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    1.0815   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    2.1200   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    3.4203   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    3.7159    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713    4.6589   -0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050    1.4261    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    2.6585    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147    2.8442    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    1.8221    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    0.5793    0.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    0.3855    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -0.9089   -0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011   -1.8535    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473   -2.9808    1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0250   -3.6015   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -2.6460   -1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558   -2.2351   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647   -1.4476   -1.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9163    0.7460    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.1257    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882    0.3439    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    0.7101    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103   -0.0618    0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650    1.9051    1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -4.2463   -0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538   -3.4884    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9134   -4.7451    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270   -3.2088   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -2.6711   -1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -2.1001   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -0.4266   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895   -1.8966    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -1.6302    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    0.2164   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    1.5606   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    2.3317   -1.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    3.5537   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    3.3825    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    3.5113    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0406    4.8475    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    4.3246   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    5.2467   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228    5.3705   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    3.5002    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922    3.8493    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3288    1.9592    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803   -0.2995    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -2.3318    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5384   -1.4388    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -2.5661    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2955   -3.7407    1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465   -4.2555   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -4.2701   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718   -3.1896   -2.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585   -2.2356   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905   -0.7040   -2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -1.8323   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109    1.3709    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    2.0588    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135    2.3716    2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 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
 26 28  1  0
  6 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31  4  1  0
 21 16  1  0
 28 22  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  5 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 30 69  1  0
 34 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆N₂O₅

Average Molecular Weight

468.5851

Monoisotopic Molecular Weight

468.262422272

IUPAC Name

2-ethoxy-4-[({1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]benzoic acid

Traditional Name

2-ethoxy-4-[({1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)methyl]benzoic acid

CAS Registry Number

Not Available

SMILES

CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)=C1)C(O)=O

InChI Identifier

InChI=1S/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33)

InChI Key

OBMAZJVHPAVADF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Phenylacetamide
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Amino acid
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
1,2-aminoalcohol
Carboxamide group
Azacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060979)
Liver (HMDB: HMDB0060979)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060979)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060979)

Cellular substructure

Cytoplasm (HMDB: HMDB0060979)
Membrane (HMDB: HMDB0060979)

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	0.0085 g/L	ALOGPS
logP	4.02	ALOGPS
logP	4.41	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.71 m³·mol⁻¹	ChemAxon
Polarizability	52.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	207.572	31661259
DarkChem	[M-H]-	204.918	31661259
DeepCCS	[M+H]+	210.558	30932474
DeepCCS	[M-H]-	208.2	30932474
DeepCCS	[M-2H]-	241.084	30932474
DeepCCS	[M+Na]+	216.651	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.0	32859911
AllCCS	[M+NH4]+	217.7	32859911
AllCCS	[M+Na]+	218.2	32859911
AllCCS	[M-H]-	209.7	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	212.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
hydroxyrepaglinide	CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)=C1)C(O)=O	4239.6	Standard polar	33892256
hydroxyrepaglinide	CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)=C1)C(O)=O	3422.5	Standard non polar	33892256
hydroxyrepaglinide	CCOC1=C(C=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)=C1)C(O)=O	3673.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
hydroxyrepaglinide,1TMS,isomer #1	CCOC1=CC(CC(=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)O[Si](C)(C)C)=CC=C1C(=O)O	3689.0	Semi standard non polar	33892256
hydroxyrepaglinide,1TMS,isomer #2	CCOC1=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O[Si](C)(C)C)C2)=CC=C1C(=O)O	3754.0	Semi standard non polar	33892256
hydroxyrepaglinide,1TMS,isomer #3	CCOC1=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)=CC=C1C(=O)O[Si](C)(C)C	3703.1	Semi standard non polar	33892256
hydroxyrepaglinide,2TMS,isomer #1	CCOC1=CC(CC(=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O[Si](C)(C)C)C2)O[Si](C)(C)C)=CC=C1C(=O)O	3632.8	Semi standard non polar	33892256
hydroxyrepaglinide,2TMS,isomer #2	CCOC1=CC(CC(=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)O[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	3590.6	Semi standard non polar	33892256
hydroxyrepaglinide,2TMS,isomer #3	CCOC1=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O[Si](C)(C)C)C2)=CC=C1C(=O)O[Si](C)(C)C	3603.9	Semi standard non polar	33892256
hydroxyrepaglinide,3TMS,isomer #1	CCOC1=CC(CC(=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O[Si](C)(C)C)C2)O[Si](C)(C)C)=CC=C1C(=O)O[Si](C)(C)C	3552.9	Semi standard non polar	33892256
hydroxyrepaglinide,1TBDMS,isomer #1	CCOC1=CC(CC(=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O	3899.8	Semi standard non polar	33892256
hydroxyrepaglinide,1TBDMS,isomer #2	CCOC1=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O[Si](C)(C)C(C)(C)C)C2)=CC=C1C(=O)O	3964.6	Semi standard non polar	33892256
hydroxyrepaglinide,1TBDMS,isomer #3	CCOC1=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	3928.9	Semi standard non polar	33892256
hydroxyrepaglinide,2TBDMS,isomer #1	CCOC1=CC(CC(=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O[Si](C)(C)C(C)(C)C)C2)O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O	3985.0	Semi standard non polar	33892256
hydroxyrepaglinide,2TBDMS,isomer #2	CCOC1=CC(CC(=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O)C2)O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	3946.0	Semi standard non polar	33892256
hydroxyrepaglinide,2TBDMS,isomer #3	CCOC1=CC(CC(O)=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O[Si](C)(C)C(C)(C)C)C2)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	3967.2	Semi standard non polar	33892256
hydroxyrepaglinide,3TBDMS,isomer #1	CCOC1=CC(CC(=NC(CC(C)C)C2=CC=CC=C2N2CCCC(O[Si](C)(C)C(C)(C)C)C2)O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O[Si](C)(C)C(C)(C)C	4023.2	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 - hydroxyrepaglinide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-1525900000-1959b7f9262511e8be3a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hydroxyrepaglinide GC-MS (3 TMS) - 70eV, Positive	splash10-01ba-3013049000-b5200b7086d1fc31a755	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - hydroxyrepaglinide 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 - hydroxyrepaglinide 10V, Positive-QTOF	splash10-0udi-0030900000-fe2a7576ecaa84ae291b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyrepaglinide 20V, Positive-QTOF	splash10-0nou-1290600000-eb578b1b9e8884297ce0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyrepaglinide 40V, Positive-QTOF	splash10-0cgl-4981200000-e78cbfb5dbcba53c745e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyrepaglinide 10V, Negative-QTOF	splash10-01b9-0000900000-24c355e900f6b491ceb6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyrepaglinide 20V, Negative-QTOF	splash10-0ab9-0221900000-0fdb801af62fcc8ddb6c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyrepaglinide 40V, Negative-QTOF	splash10-0006-9757200000-91e7395dc03c6ce9feab	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyrepaglinide 10V, Negative-QTOF	splash10-01b9-0321900000-49491f35a3279e76ffa3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyrepaglinide 20V, Negative-QTOF	splash10-0006-0429600000-ee2efac7b75996887bdf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyrepaglinide 40V, Negative-QTOF	splash10-004j-1963100000-5143703a60c7a96e3f24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyrepaglinide 10V, Positive-QTOF	splash10-00xr-0100900000-c1e9c84bd276f348e0e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyrepaglinide 20V, Positive-QTOF	splash10-00dj-0270900000-06daa69e0687163420d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - hydroxyrepaglinide 40V, Positive-QTOF	splash10-01q9-2910100000-d3c133d353771a722c74	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

46781896

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 hydroxyrepaglinide (HMDB0060979)

MOL for HMDB0060979 (hydroxyrepaglinide)

3D MOL for HMDB0060979 (hydroxyrepaglinide)

3D SDF for HMDB0060979 (hydroxyrepaglinide)

3D-SDF for HMDB0060979 (hydroxyrepaglinide)

PDB for HMDB0060979 (hydroxyrepaglinide)

3D PDB for HMDB0060979 (hydroxyrepaglinide)

SMILES for HMDB0060979 (hydroxyrepaglinide)

INCHI for HMDB0060979 (hydroxyrepaglinide)

Structure for HMDB0060979 (hydroxyrepaglinide)

3D Structure for HMDB0060979 (hydroxyrepaglinide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra