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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:29:48 UTC

Update Date

2021-09-26 23:18:24 UTC

HMDB ID

HMDB0260329

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide

Description

5-{6-[(2,2-diphenylethyl)amino]-2-[(2-{N-[1-(pyridin-2-yl)piperidin-4-yl]-(C-hydroxycarbonimidoyl)amino}ethyl)carbamoyl]-9H-purin-9-yl}-N-ethyl-3,4-dihydroxyoxolane-2-carboximidic acid belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 5-{6-[(2,2-diphenylethyl)amino]-2-[(2-{N-[1-(pyridin-2-yl)piperidin-4-yl]-(C-hydroxycarbonimidoyl)amino}ethyl)carbamoyl]-9H-purin-9-yl}-N-ethyl-3,4-dihydroxyoxolane-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-(2,2-diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(ethylcarbamoyl)-3,4-dihydroxy-oxolan-2-yl]-n-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309122102302D          

 57 63  0  0  0  0            999 V2000
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   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5003   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6437   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 29 34  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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  8 56  1  0  0  0  0
  7 57  1  0  0  0  0
M  END

HMDB0260329
     RDKit          3D
6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-...
104110  0  0  0  0  0  0  0  0999 V2000
   -5.7301    8.7785   -1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    7.6607   -2.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    6.4301   -2.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    6.3614   -2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    7.3690   -2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    5.1320   -1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    4.0901   -1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    3.1248   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    2.0176   -0.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256    1.9661   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700    0.7699    0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    0.0674    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -1.1805    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7764   -2.0215    1.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404   -3.3124    1.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8168   -4.2843    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -4.5837   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -4.4350   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1419   -4.7059   -1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939   -5.1219   -2.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -5.2676   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -5.0065   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -5.6000    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056   -6.2832    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850   -7.4969    2.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -8.0118    3.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -7.3208    2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -6.1196    2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -1.5824    1.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.8360    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -1.3085    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -2.3896    1.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0686    0.1608    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9674    1.1904   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4807    1.1933   -1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7173    3.1750   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7603   -3.9257    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608   -4.1018    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7981   -1.7350    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -1.7747    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7835    1.3374    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
HMDB0260329

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=C(N=C2NCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCCNC(=O)NC1CCN(CC1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)

> <INCHI_KEY>
ZOTHAEBAWXWVID-UHFFFAOYSA-N

> <FORMULA>
C40H47N11O6

> <MOLECULAR_WEIGHT>
777.887

> <EXACT_MASS>
777.371078277

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
84.99034398666085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2,2-diphenylethyl)amino]-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.0640757773333314

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.154626480062799

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.329008686437021

> <JCHEM_PKA_STRONGEST_BASIC>
6.447019541895448

> <JCHEM_POLAR_SURFACE_AREA>
220.77999999999997

> <JCHEM_REFRACTIVITY>
212.6673

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2,2-diphenylethyl)amino]-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]purine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260329
     RDKit          3D
6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-...
104110  0  0  0  0  0  0  0  0999 V2000
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    8.3422   -1.4393   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    0.3749    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    0.8732    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    3.8939    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    3.4180    0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    5.3068   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    5.8258   -0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3408    8.3147   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7125    9.2484   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    9.4703   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    7.9604   -3.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9890    7.4996   -3.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529    5.5864   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    4.8340   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799    2.8396   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279    2.7295   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854   -1.6983    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -3.2033    3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -3.7450    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -3.9257    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608   -4.1018    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2057   -4.5724   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6908   -5.3350   -3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -5.6020   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -5.1053   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742   -5.9032    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -8.0661    3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -8.9552    3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -7.6871    3.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -5.5312    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    0.3210    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -2.1456    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -1.1481    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -0.1702   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.7830    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -1.7350    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -1.7747    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.4343   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -0.2376    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    1.3374    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8647   -0.8490    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598    0.9494    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    0.4005   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7523    2.1740   -3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4061    3.9560   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4906    3.9383    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4028   -1.6666   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098   -0.4481   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224   -2.2475    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489   -1.8872   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    3.8141    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    4.0071   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008    5.9931    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    6.8047   -0.1497 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
  4  6  1  0
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.378   8.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.539   6.766   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -3.293   5.860   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.454   4.329   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.861   3.702   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.161   2.654   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.208   1.884   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.530  -4.383   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.137  -7.463   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.137  -9.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.471  -9.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.804  -9.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.804  -7.463   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.471  -6.693   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.198   1.777   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       6.531  -0.533   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       7.865   0.237   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.199  -0.533   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      10.533   0.237   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.866  -0.533   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.866  -2.073   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      13.200   0.237   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      14.534  -0.533   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.867   0.237   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.201  -0.533   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      17.201  -2.073   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      15.867  -2.843   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.534  -2.073   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.535  -2.843   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.868  -2.073   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.202  -2.843   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.202  -4.383   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.868  -5.153   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      18.535  -4.383   0.000  0.00  0.00           N+0
HETATM   56  O   UNK     0       1.701   2.654   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -0.268   5.364   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8   57                                                  
CONECT    8    7    9   56                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    6                                                       
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   22   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   17   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   47   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56    8                                                            
CONECT   57    7                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

COMPND    HMDB0260329
HETATM    1  C1  UNL     1      -5.730   8.778  -1.964  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.924   7.661  -2.993  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.351   6.430  -2.487  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.985   6.361  -2.184  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.261   7.369  -2.353  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.354   5.132  -1.665  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.261   4.090  -1.509  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.494   3.125  -0.869  1.00  0.00           C  
HETATM    9  N2  UNL     1      -4.285   2.018  -0.410  1.00  0.00           N  
HETATM   10  C6  UNL     1      -5.626   1.966  -0.397  1.00  0.00           C  
HETATM   11  N3  UNL     1      -5.970   0.770   0.127  1.00  0.00           N  
HETATM   12  C7  UNL     1      -4.861   0.067   0.447  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.693  -1.181   1.011  1.00  0.00           C  
HETATM   14  N4  UNL     1      -5.776  -2.021   1.360  1.00  0.00           N  
HETATM   15  C9  UNL     1      -5.640  -3.312   1.975  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.817  -4.284   1.197  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.308  -4.584  -0.168  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.648  -4.435  -0.439  1.00  0.00           C  
HETATM   19  C13 UNL     1      -7.142  -4.706  -1.709  1.00  0.00           C  
HETATM   20  C14 UNL     1      -6.294  -5.122  -2.697  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.942  -5.268  -2.408  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.431  -5.007  -1.162  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.719  -5.600   1.902  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.906  -6.283   2.157  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.885  -7.497   2.821  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.667  -8.012   3.223  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.482  -7.321   2.963  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.506  -6.120   2.305  1.00  0.00           C  
HETATM   29  N5  UNL     1      -3.439  -1.582   1.209  1.00  0.00           N  
HETATM   30  C23 UNL     1      -2.365  -0.836   0.886  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.007  -1.308   1.131  1.00  0.00           C  
HETATM   32  O3  UNL     1      -0.796  -2.390   1.754  1.00  0.00           O  
HETATM   33  N6  UNL     1       0.103  -0.567   0.674  1.00  0.00           N  
HETATM   34  C25 UNL     1       1.421  -1.092   0.956  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.500  -0.237   0.385  1.00  0.00           C  
HETATM   36  N7  UNL     1       3.774  -0.856   0.743  1.00  0.00           N  
HETATM   37  C27 UNL     1       4.992  -0.283   0.316  1.00  0.00           C  
HETATM   38  O4  UNL     1       4.984   0.763  -0.390  1.00  0.00           O  
HETATM   39  N8  UNL     1       6.218  -0.913   0.701  1.00  0.00           N  
HETATM   40  C28 UNL     1       7.487  -0.380   0.280  1.00  0.00           C  
HETATM   41  C29 UNL     1       8.118   0.265   1.498  1.00  0.00           C  
HETATM   42  C30 UNL     1       9.601   0.124   1.444  1.00  0.00           C  
HETATM   43  N9  UNL     1      10.069   0.161   0.085  1.00  0.00           N  
HETATM   44  C31 UNL     1      10.967   1.190  -0.342  1.00  0.00           C  
HETATM   45  C32 UNL     1      11.481   1.193  -1.639  1.00  0.00           C  
HETATM   46  C33 UNL     1      12.346   2.171  -2.067  1.00  0.00           C  
HETATM   47  C34 UNL     1      12.717   3.175  -1.196  1.00  0.00           C  
HETATM   48  C35 UNL     1      12.196   3.144   0.071  1.00  0.00           C  
HETATM   49  N10 UNL     1      11.349   2.177   0.471  1.00  0.00           N  
HETATM   50  C36 UNL     1       9.633  -0.844  -0.852  1.00  0.00           C  
HETATM   51  C37 UNL     1       8.342  -1.439  -0.337  1.00  0.00           C  
HETATM   52  N11 UNL     1      -2.553   0.375   0.339  1.00  0.00           N  
HETATM   53  C38 UNL     1      -3.800   0.873   0.099  1.00  0.00           C  
HETATM   54  C39 UNL     1      -2.889   3.894   0.286  1.00  0.00           C  
HETATM   55  O5  UNL     1      -1.572   3.418   0.445  1.00  0.00           O  
HETATM   56  C40 UNL     1      -2.864   5.307  -0.242  1.00  0.00           C  
HETATM   57  O6  UNL     1      -1.573   5.826  -0.306  1.00  0.00           O  
HETATM   58  H1  UNL     1      -5.341   8.315  -1.018  1.00  0.00           H  
HETATM   59  H2  UNL     1      -6.712   9.248  -1.807  1.00  0.00           H  
HETATM   60  H3  UNL     1      -4.944   9.470  -2.291  1.00  0.00           H  
HETATM   61  H4  UNL     1      -5.368   7.960  -3.913  1.00  0.00           H  
HETATM   62  H5  UNL     1      -6.989   7.500  -3.169  1.00  0.00           H  
HETATM   63  H6  UNL     1      -5.953   5.586  -2.344  1.00  0.00           H  
HETATM   64  H7  UNL     1      -2.475   4.834  -2.258  1.00  0.00           H  
HETATM   65  H8  UNL     1      -2.680   2.840  -1.553  1.00  0.00           H  
HETATM   66  H9  UNL     1      -6.328   2.730  -0.740  1.00  0.00           H  
HETATM   67  H10 UNL     1      -6.785  -1.698   1.163  1.00  0.00           H  
HETATM   68  H11 UNL     1      -5.242  -3.203   3.029  1.00  0.00           H  
HETATM   69  H12 UNL     1      -6.650  -3.745   2.133  1.00  0.00           H  
HETATM   70  H13 UNL     1      -3.760  -3.926   1.064  1.00  0.00           H  
HETATM   71  H14 UNL     1      -7.361  -4.102   0.324  1.00  0.00           H  
HETATM   72  H15 UNL     1      -8.206  -4.572  -1.867  1.00  0.00           H  
HETATM   73  H16 UNL     1      -6.691  -5.335  -3.701  1.00  0.00           H  
HETATM   74  H17 UNL     1      -4.280  -5.602  -3.208  1.00  0.00           H  
HETATM   75  H18 UNL     1      -3.395  -5.105  -0.890  1.00  0.00           H  
HETATM   76  H19 UNL     1      -6.874  -5.903   1.853  1.00  0.00           H  
HETATM   77  H20 UNL     1      -6.790  -8.066   3.040  1.00  0.00           H  
HETATM   78  H21 UNL     1      -4.583  -8.955   3.746  1.00  0.00           H  
HETATM   79  H22 UNL     1      -2.509  -7.687   3.260  1.00  0.00           H  
HETATM   80  H23 UNL     1      -2.617  -5.531   2.073  1.00  0.00           H  
HETATM   81  H24 UNL     1      -0.078   0.321   0.154  1.00  0.00           H  
HETATM   82  H25 UNL     1       1.463  -2.146   0.606  1.00  0.00           H  
HETATM   83  H26 UNL     1       1.501  -1.148   2.065  1.00  0.00           H  
HETATM   84  H27 UNL     1       2.404  -0.170  -0.697  1.00  0.00           H  
HETATM   85  H28 UNL     1       2.438   0.783   0.855  1.00  0.00           H  
HETATM   86  H29 UNL     1       3.798  -1.735   1.319  1.00  0.00           H  
HETATM   87  H30 UNL     1       6.216  -1.775   1.295  1.00  0.00           H  
HETATM   88  H31 UNL     1       7.331   0.434  -0.479  1.00  0.00           H  
HETATM   89  H32 UNL     1       7.734  -0.238   2.412  1.00  0.00           H  
HETATM   90  H33 UNL     1       7.783   1.337   1.534  1.00  0.00           H  
HETATM   91  H34 UNL     1       9.865  -0.849   1.941  1.00  0.00           H  
HETATM   92  H35 UNL     1      10.060   0.949   2.032  1.00  0.00           H  
HETATM   93  H36 UNL     1      11.188   0.401  -2.325  1.00  0.00           H  
HETATM   94  H37 UNL     1      12.752   2.174  -3.091  1.00  0.00           H  
HETATM   95  H38 UNL     1      13.406   3.956  -1.535  1.00  0.00           H  
HETATM   96  H39 UNL     1      12.491   3.938   0.756  1.00  0.00           H  
HETATM   97  H40 UNL     1      10.403  -1.667  -0.932  1.00  0.00           H  
HETATM   98  H41 UNL     1       9.410  -0.448  -1.855  1.00  0.00           H  
HETATM   99  H42 UNL     1       8.622  -2.248   0.374  1.00  0.00           H  
HETATM  100  H43 UNL     1       7.749  -1.887  -1.161  1.00  0.00           H  
HETATM  101  H44 UNL     1      -3.478   3.814   1.225  1.00  0.00           H  
HETATM  102  H45 UNL     1      -0.953   4.007  -0.092  1.00  0.00           H  
HETATM  103  H46 UNL     1      -3.501   5.993   0.347  1.00  0.00           H  
HETATM  104  H47 UNL     1      -1.554   6.805  -0.150  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63
CONECT    4    5    5    6
CONECT    6    7   56   64
CONECT    7    8
CONECT    8    9   54   65
CONECT    9   10   53
CONECT   10   11   11   66
CONECT   11   12
CONECT   12   13   13   53
CONECT   13   14   29
CONECT   14   15   67
CONECT   15   16   68   69
CONECT   16   17   23   70
CONECT   17   18   18   22
CONECT   18   19   71
CONECT   19   20   20   72
CONECT   20   21   73
CONECT   21   22   22   74
CONECT   22   75
CONECT   23   24   24   28
CONECT   24   25   76
CONECT   25   26   26   77
CONECT   26   27   78
CONECT   27   28   28   79
CONECT   28   80
CONECT   29   30   30
CONECT   30   31   52
CONECT   31   32   32   33
CONECT   33   34   81
CONECT   34   35   82   83
CONECT   35   36   84   85
CONECT   36   37   86
CONECT   37   38   38   39
CONECT   39   40   87
CONECT   40   41   51   88
CONECT   41   42   89   90
CONECT   42   43   91   92
CONECT   43   44   50
CONECT   44   45   45   49
CONECT   45   46   93
CONECT   46   47   47   94
CONECT   47   48   95
CONECT   48   49   49   96
CONECT   50   51   97   98
CONECT   51   99  100
CONECT   52   53   53
CONECT   54   55   56  101
CONECT   55  102
CONECT   56   57  103
CONECT   57  104
END

HMDB0260329
     RDKit          3D
6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-...
104110  0  0  0  0  0  0  0  0999 V2000
   -5.7301    8.7785   -1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    7.6607   -2.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    6.4301   -2.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    6.3614   -2.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606    7.3690   -2.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3537    5.1320   -1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    4.0901   -1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    3.1248   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2847    2.0176   -0.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6256    1.9661   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700    0.7699    0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614    0.0674    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930   -1.1805    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7764   -2.0215    1.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404   -3.3124    1.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8168   -4.2843    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3076   -4.5837   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -4.4350   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1419   -4.7059   -1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939   -5.1219   -2.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9417   -5.2676   -2.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -5.0065   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -5.6000    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056   -6.2832    2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8850   -7.4969    2.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6666   -8.0118    3.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -7.3208    2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -6.1196    2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -1.5824    1.2086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3654   -0.8360    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -1.3085    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958   -2.3896    1.7544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.5668    0.6740 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4206   -1.0917    0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.2367    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7741   -0.8559    0.7425 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920   -0.2826    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.7627   -0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -0.9131    0.7013 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -0.3796    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1177    0.2654    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6008    0.1236    1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0686    0.1608    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9674    1.1904   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4807    1.1933   -1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3458    2.1713   -2.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173    3.1750   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1962    3.1441    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3494    2.1765    0.4710 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330   -0.8443   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.4393   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    0.3749    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    0.8732    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8889    3.8939    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    3.4180    0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    5.3068   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    5.8258   -0.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3408    8.3147   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7125    9.2484   -1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440    9.4703   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    7.9604   -3.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9890    7.4996   -3.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9529    5.5864   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    4.8340   -2.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799    2.8396   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279    2.7295   -0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854   -1.6983    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -3.2033    3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -3.7450    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -3.9257    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3608   -4.1018    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2057   -4.5724   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6908   -5.3350   -3.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -5.6020   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -5.1053   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8742   -5.9032    1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -8.0661    3.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -8.9552    3.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -7.6871    3.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -5.5312    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    0.3210    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -2.1456    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5011   -1.1481    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -0.1702   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.7830    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981   -1.7350    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2160   -1.7747    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.4343   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -0.2376    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7835    1.3374    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8647   -0.8490    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0598    0.9494    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    0.4005   -2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7523    2.1740   -3.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4061    3.9560   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4906    3.9383    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4028   -1.6666   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4098   -0.4481   -1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6224   -2.2475    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489   -1.8872   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781    3.8141    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528    4.0071   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008    5.9931    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    6.8047   -0.1497 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 43 50  1  0
 50 51  1  0
 30 52  1  0
 52 53  2  0
  8 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56  6  1  0
 53  9  1  0
 53 12  1  0
 22 17  1  0
 28 23  1  0
 51 40  1  0
 49 44  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  6 64  1  0
  8 65  1  0
 10 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
 27 79  1  0
 28 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 39 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 42 91  1  0
 42 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
 50 97  1  0
 50 98  1  0
 51 99  1  0
 51100  1  0
 54101  1  0
 55102  1  0
 56103  1  0
 57104  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-{6-[(2,2-diphenylethyl)amino]-2-[(2-{n-[1-(pyridin-2-yl)piperidin-4-yl]-(C-hydroxycarbonimidoyl)amino}ethyl)carbamoyl]-9H-purin-9-yl}-N-ethyl-3,4-dihydroxyoxolane-2-carboximidate	Generator

Chemical Formula

C₄₀H₄₇N₁₁O₆

Average Molecular Weight

777.887

Monoisotopic Molecular Weight

777.371078277

IUPAC Name

6-[(2,2-diphenylethyl)amino]-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide

Traditional Name

6-[(2,2-diphenylethyl)amino]-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]purine-2-carboxamide

CAS Registry Number

Not Available

SMILES

CCNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=C(N=C2NCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCCNC(=O)NC1CCN(CC1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)

InChI Key

ZOTHAEBAWXWVID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Diphenylmethane
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Imidazopyrimidine
Purine
Pyrimidine-2-carboxylic acid or derivatives
2-heteroaryl carboxamide
Dialkylarylamine
Aminopyridine
Aminopyrimidine
Monocyclic benzene moiety
N-substituted imidazole
Piperidine
Imidolactam
Pyridine
Benzenoid
Pyrimidine
Oxolane
Azole
Imidazole
Heteroaromatic compound
Urea
Secondary carboxylic acid amide
Secondary alcohol
1,2-diol
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.08	ALOGPS
logP	2.06	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.33	ChemAxon
pKa (Strongest Basic)	6.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.78 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	212.67 m³·mol⁻¹	ChemAxon
Polarizability	84.99 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	269.349	32859911
AllCCS	[M+H-H2O]+	269.253	32859911
AllCCS	[M+Na]+	269.396	32859911
AllCCS	[M+NH4]+	269.392	32859911
AllCCS	[M-H]-	234.44	32859911
AllCCS	[M+Na-2H]-	238.75	32859911
AllCCS	[M+HCOO]-	243.551	32859911
DeepCCS	[M+H]+	254.115	30932474
DeepCCS	[M-H]-	252.272	30932474
DeepCCS	[M-2H]-	285.74	30932474
DeepCCS	[M+Na]+	259.721	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide	CCNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=C(N=C2NCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCCNC(=O)NC1CCN(CC1)C1=CC=CC=N1	6189.0	Standard polar	33892256
6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide	CCNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=C(N=C2NCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCCNC(=O)NC1CCN(CC1)C1=CC=CC=N1	4765.1	Standard non polar	33892256
6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide	CCNC(=O)C1OC(C(O)C1O)N1C=NC2=C1N=C(N=C2NCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCCNC(=O)NC1CCN(CC1)C1=CC=CC=N1	7294.2	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 - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10700957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21946298

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide (HMDB0260329)

MOL for HMDB0260329 (6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide)

3D MOL for HMDB0260329 (6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide)

3D SDF for HMDB0260329 (6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide)

3D-SDF for HMDB0260329 (6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide)

PDB for HMDB0260329 (6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide)

3D PDB for HMDB0260329 (6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide)

SMILES for HMDB0260329 (6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide)

INCHI for HMDB0260329 (6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide)

Structure for HMDB0260329 (6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide)

3D Structure for HMDB0260329 (6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra