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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:21:38 UTC

Update Date

2021-09-26 23:03:59 UTC

HMDB ID

HMDB0251765

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lexaptepid pegol

Description

Olaptesed Pegol, also known as NOX-H94, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review a significant number of articles have been published on Olaptesed Pegol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lexaptepid pegol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lexaptepid pegol 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

  Mrv1652310201622412D          

 31 30  0  0  0  0            999 V2000
    5.8962  -13.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981  -12.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054  -11.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073  -11.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146  -10.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165  -10.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -9.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -9.1199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -8.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -7.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -7.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -7.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -3.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -3.7428    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -3.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -2.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -4.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -8.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -8.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165   -7.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -6.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0251765
     RDKit          3D
Lexaptepid pegol
 68 67  0  0  0  0  0  0  0  0999 V2000
   -4.1929   -4.2789   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -4.0611   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709   -3.1876    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862   -1.7920   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -1.1549    0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.6466   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -0.7697    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -0.5901    1.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.5975    2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -1.1396    2.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -1.8393    2.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    0.0675    1.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.5379    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -0.4404    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.0217    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    1.3406    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    1.3305   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    0.3420   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    0.5634   -2.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -0.5348   -3.1171 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7638   -0.0839   -4.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0858   -0.7861   -2.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -2.0451   -3.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    0.4626    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.4394    3.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    1.5938    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.6701    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    2.7790   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    2.8714    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    3.9968    0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369    5.1971    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -5.0156   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -3.3912   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -4.7979   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -3.6492    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -3.1970    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -1.2288    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -1.8458   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.6818   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -2.6709    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -1.3624   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    0.1504   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -1.7158    3.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -2.5444    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    0.6520    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    0.6947    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    1.5626    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -1.4742    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -0.5293   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109   -0.7691    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    0.0709    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    2.1173    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    1.6110    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709    2.3649   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    1.0738   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.3284   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -0.6688   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0557   -0.8103   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -2.7133   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    2.5494    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    1.5413    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    2.8704   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    3.6914    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    1.9947    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9707    2.8932    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    6.0566    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    5.3048   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855    5.2715    1.5209 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  8 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
M  END

  Mrv1652310201622412D          

 31 30  0  0  0  0            999 V2000
    5.8962  -13.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981  -12.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054  -11.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073  -11.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146  -10.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165  -10.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -9.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -9.1199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -8.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294   -7.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422   -7.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -7.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467   -6.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -3.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -3.7428    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -3.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -2.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -4.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -8.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -8.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7165   -7.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183   -6.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5091   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251765

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOCCN(CC(=O)NCCCCCCOP(O)(O)=O)C(=O)COCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C18H37N2O10P/c1-26-11-13-28-10-8-20(18(22)16-29-14-12-27-2)15-17(21)19-7-5-3-4-6-9-30-31(23,24)25/h3-16H2,1-2H3,(H,19,21)(H2,23,24,25)

> <INCHI_KEY>
QJAGBAPUFWBVSD-UHFFFAOYSA-N

> <FORMULA>
C18H37N2O10P

> <MOLECULAR_WEIGHT>
472.472

> <EXACT_MASS>
472.218582397

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.64993312772186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(6-{2-[2-(2-methoxyethoxy)-N-[2-(2-methoxyethoxy)ethyl]acetamido]acetamido}hexyl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.3504758069999994

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.831846606804319

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8086394103998202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.119924745035797

> <JCHEM_POLAR_SURFACE_AREA>
153.08999999999997

> <JCHEM_REFRACTIVITY>
112.52389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{2-[2-(2-methoxyethoxy)-N-[2-(2-methoxyethoxy)ethyl]acetamido]acetamido}hexyl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251765
     RDKit          3D
Lexaptepid pegol
 68 67  0  0  0  0  0  0  0  0999 V2000
   -4.1929   -4.2789   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -4.0611   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709   -3.1876    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862   -1.7920   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -1.1549    0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.6466   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -0.7697    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -0.5901    1.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.5975    2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -1.1396    2.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -1.8393    2.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    0.0675    1.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.5379    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -0.4404    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.0217    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    1.3406    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    1.3305   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    0.3420   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    0.5634   -2.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -0.5348   -3.1171 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7638   -0.0839   -4.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0858   -0.7861   -2.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -2.0451   -3.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    0.4626    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.4394    3.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    1.5938    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.6701    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    2.7790   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    2.8714    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    3.9968    0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369    5.1971    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -5.0156   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -3.3912   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -4.7979   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -3.6492    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -3.1970    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -1.2288    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -1.8458   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.6818   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -2.6709    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -1.3624   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    0.1504   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -1.7158    3.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -2.5444    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    0.6520    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    0.6947    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    1.5626    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -1.4742    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -0.5293   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109   -0.7691    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    0.0709    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    2.1173    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    1.6110    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709    2.3649   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    1.0738   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.3284   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -0.6688   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0557   -0.8103   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -2.7133   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    2.5494    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    1.5413    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    2.8704   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    3.6914    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    1.9947    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9707    2.8932    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    6.0566    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    5.3048   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855    5.2715    1.5209 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  8 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      11.006 -24.285   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.636 -22.790   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.157 -22.363   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.787 -20.868   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.307 -20.441   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.937 -18.946   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.458 -18.519   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.088 -17.024   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.608 -16.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.238 -15.102   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.348 -14.034   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.759 -14.675   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.389 -13.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.091 -12.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.461 -11.258   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.940 -10.831   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.310  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.790  -8.909   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.159  -7.414   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      -5.639  -6.987   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      -7.119  -6.559   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.212  -5.507   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.066  -8.466   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.198 -15.956   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.677 -16.383   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.828 -14.461   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.937 -13.393   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.568 -11.898   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.677 -10.831   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.307  -9.336   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.417  -8.268   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24    8   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   60    0
END

COMPND    HMDB0251765
HETATM    1  C1  UNL     1      -4.193  -4.279  -1.476  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.128  -4.061  -0.117  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.071  -3.188   0.342  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.986  -1.792  -0.191  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.824  -1.155   0.104  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.651  -1.647  -0.317  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.458  -0.770   0.066  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.315  -0.590   1.477  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.515  -1.597   2.220  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.913  -1.140   2.231  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.766  -1.839   2.806  1.00  0.00           O  
HETATM   12  N2  UNL     1       1.272   0.068   1.597  1.00  0.00           N  
HETATM   13  C8  UNL     1       2.620   0.538   1.579  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.500  -0.440   0.872  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.925   0.022   0.842  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.088   1.341   0.142  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.632   1.330  -1.285  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.367   0.342  -2.128  1.00  0.00           C  
HETATM   19  O4  UNL     1       6.730   0.563  -2.179  1.00  0.00           O  
HETATM   20  P1  UNL     1       7.555  -0.535  -3.117  1.00  0.00           P  
HETATM   21  O5  UNL     1       7.764  -0.084  -4.539  1.00  0.00           O  
HETATM   22  O6  UNL     1       9.086  -0.786  -2.437  1.00  0.00           O  
HETATM   23  O7  UNL     1       6.788  -2.045  -3.175  1.00  0.00           O  
HETATM   24  C14 UNL     1      -1.871   0.463   2.195  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.669   0.439   3.478  1.00  0.00           O  
HETATM   26  C15 UNL     1      -2.654   1.594   1.681  1.00  0.00           C  
HETATM   27  O9  UNL     1      -2.819   1.670   0.333  1.00  0.00           O  
HETATM   28  C16 UNL     1      -3.534   2.779  -0.041  1.00  0.00           C  
HETATM   29  C17 UNL     1      -4.928   2.871   0.499  1.00  0.00           C  
HETATM   30  O10 UNL     1      -5.601   3.997   0.082  1.00  0.00           O  
HETATM   31  C18 UNL     1      -5.037   5.197   0.432  1.00  0.00           C  
HETATM   32  H1  UNL     1      -3.383  -5.016  -1.758  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.121  -3.391  -2.105  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.139  -4.798  -1.762  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.077  -3.649   0.075  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.081  -3.197   1.470  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.874  -1.229   0.215  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.101  -1.846  -1.311  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.605  -1.682  -1.440  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.373  -2.671   0.033  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.569  -1.362  -0.320  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.436   0.150  -0.526  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.863  -1.716   3.246  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.622  -2.544   1.686  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.531   0.652   1.116  1.00  0.00           H  
HETATM   46  H15 UNL     1       2.938   0.695   2.640  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.695   1.563   1.120  1.00  0.00           H  
HETATM   48  H17 UNL     1       3.411  -1.474   1.280  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.131  -0.529  -0.180  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.511  -0.769   0.295  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.359   0.071   1.882  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.584   2.117   0.749  1.00  0.00           H  
HETATM   53  H22 UNL     1       6.173   1.611   0.151  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.671   2.365  -1.725  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.554   1.074  -1.303  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.895   0.328  -3.132  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.205  -0.669  -1.706  1.00  0.00           H  
HETATM   58  H27 UNL     1       9.056  -0.810  -1.451  1.00  0.00           H  
HETATM   59  H28 UNL     1       7.244  -2.713  -2.606  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.140   2.549   2.003  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.667   1.541   2.176  1.00  0.00           H  
HETATM   62  H31 UNL     1      -3.624   2.870  -1.160  1.00  0.00           H  
HETATM   63  H32 UNL     1      -2.929   3.691   0.247  1.00  0.00           H  
HETATM   64  H33 UNL     1      -5.518   1.995   0.205  1.00  0.00           H  
HETATM   65  H34 UNL     1      -4.971   2.893   1.629  1.00  0.00           H  
HETATM   66  H35 UNL     1      -5.668   6.057   0.058  1.00  0.00           H  
HETATM   67  H36 UNL     1      -4.059   5.305  -0.117  1.00  0.00           H  
HETATM   68  H37 UNL     1      -4.886   5.271   1.521  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   24
CONECT    9   10   43   44
CONECT   10   11   11   12
CONECT   12   13   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   56   57
CONECT   19   20
CONECT   20   21   21   22   23
CONECT   22   58
CONECT   23   59
CONECT   24   25   25   26
CONECT   26   27   60   61
CONECT   27   28
CONECT   28   29   62   63
CONECT   29   30   64   65
CONECT   30   31
CONECT   31   66   67   68
END

HMDB0251765
     RDKit          3D
Lexaptepid pegol
 68 67  0  0  0  0  0  0  0  0999 V2000
   -4.1929   -4.2789   -1.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -4.0611   -0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709   -3.1876    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9862   -1.7920   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -1.1549    0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -1.6466   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -0.7697    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -0.5901    1.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5154   -1.5975    2.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -1.1396    2.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -1.8393    2.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    0.0675    1.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.5379    1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -0.4404    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.0217    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    1.3406    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    1.3305   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    0.3420   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302    0.5634   -2.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5555   -0.5348   -3.1171 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7638   -0.0839   -4.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0858   -0.7861   -2.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881   -2.0451   -3.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    0.4626    2.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    0.4394    3.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544    1.5938    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.6701    0.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342    2.7790   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    2.8714    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007    3.9968    0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0369    5.1971    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -5.0156   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -3.3912   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -4.7979   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -3.6492    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805   -3.1970    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -1.2288    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1008   -1.8458   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054   -1.6818   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731   -2.6709    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685   -1.3624   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    0.1504   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8630   -1.7158    3.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -2.5444    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    0.6520    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    0.6947    2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    1.5626    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -1.4742    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -0.5293   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109   -0.7691    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    0.0709    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    2.1173    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    1.6110    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709    2.3649   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    1.0738   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    0.3284   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -0.6688   -1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0557   -0.8103   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -2.7133   -2.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    2.5494    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    1.5413    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6243    2.8704   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292    3.6914    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    1.9947    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9707    2.8932    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6684    6.0566    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591    5.3048   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855    5.2715    1.5209 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 20 23  1  0
  8 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 22 58  1  0
 23 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
NOX-H94	MeSH
Lexaptepid pegol	MeSH

Chemical Formula

C₁₈H₃₇N₂O₁₀P

Average Molecular Weight

472.472

Monoisotopic Molecular Weight

472.218582397

IUPAC Name

[(6-{2-[2-(2-methoxyethoxy)-N-[2-(2-methoxyethoxy)ethyl]acetamido]acetamido}hexyl)oxy]phosphonic acid

Traditional Name

(6-{2-[2-(2-methoxyethoxy)-N-[2-(2-methoxyethoxy)ethyl]acetamido]acetamido}hexyl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

COCCOCCN(CC(=O)NCCCCCCOP(O)(O)=O)C(=O)COCCOC

InChI Identifier

InChI=1S/C18H37N2O10P/c1-26-11-13-28-10-8-20(18(22)16-29-14-12-27-2)15-17(21)19-7-5-3-4-6-9-30-31(23,24)25/h3-16H2,1-2H3,(H,19,21)(H2,23,24,25)

InChI Key

QJAGBAPUFWBVSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Ether
Dialkyl ether
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0251765)

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	-0.21	ALOGPS
logP	-1.4	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.09 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	112.52 m³·mol⁻¹	ChemAxon
Polarizability	49.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.374	30932474
DeepCCS	[M-H]-	205.824	30932474
DeepCCS	[M-2H]-	240.004	30932474
DeepCCS	[M+Na]+	216.125	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lexaptepid pegol	COCCOCCN(CC(=O)NCCCCCCOP(O)(O)=O)C(=O)COCCOC	3523.4	Standard polar	33892256
Lexaptepid pegol	COCCOCCN(CC(=O)NCCCCCCOP(O)(O)=O)C(=O)COCCOC	2850.4	Standard non polar	33892256
Lexaptepid pegol	COCCOCCN(CC(=O)NCCCCCCOP(O)(O)=O)C(=O)COCCOC	3434.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lexaptepid pegol,1TMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C)C(=O)COCCOC	3575.7	Semi standard non polar	33892256
Lexaptepid pegol,1TMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C)C(=O)COCCOC	3159.5	Standard non polar	33892256
Lexaptepid pegol,1TMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C)C(=O)COCCOC	5079.4	Standard polar	33892256
Lexaptepid pegol,1TMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C)C(=O)COCCOC	3526.4	Semi standard non polar	33892256
Lexaptepid pegol,1TMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C)C(=O)COCCOC	3145.9	Standard non polar	33892256
Lexaptepid pegol,1TMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C)C(=O)COCCOC	5609.6	Standard polar	33892256
Lexaptepid pegol,2TMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)COCCOC	3523.8	Semi standard non polar	33892256
Lexaptepid pegol,2TMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)COCCOC	3200.5	Standard non polar	33892256
Lexaptepid pegol,2TMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)COCCOC	4379.3	Standard polar	33892256
Lexaptepid pegol,2TMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)COCCOC	3476.6	Semi standard non polar	33892256
Lexaptepid pegol,2TMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)COCCOC	3171.9	Standard non polar	33892256
Lexaptepid pegol,2TMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)COCCOC	4711.4	Standard polar	33892256
Lexaptepid pegol,3TMS,isomer #1	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)COCCOC	3423.7	Semi standard non polar	33892256
Lexaptepid pegol,3TMS,isomer #1	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)COCCOC	3171.8	Standard non polar	33892256
Lexaptepid pegol,3TMS,isomer #1	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C)C(=O)COCCOC	4047.2	Standard polar	33892256
Lexaptepid pegol,1TBDMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)COCCOC	3801.5	Semi standard non polar	33892256
Lexaptepid pegol,1TBDMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)COCCOC	3333.6	Standard non polar	33892256
Lexaptepid pegol,1TBDMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)COCCOC	5093.8	Standard polar	33892256
Lexaptepid pegol,1TBDMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C)C(=O)COCCOC	3753.2	Semi standard non polar	33892256
Lexaptepid pegol,1TBDMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C)C(=O)COCCOC	3324.6	Standard non polar	33892256
Lexaptepid pegol,1TBDMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O)[Si](C)(C)C(C)(C)C)C(=O)COCCOC	5481.4	Standard polar	33892256
Lexaptepid pegol,2TBDMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)COCCOC	3947.8	Semi standard non polar	33892256
Lexaptepid pegol,2TBDMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)COCCOC	3463.0	Standard non polar	33892256
Lexaptepid pegol,2TBDMS,isomer #1	COCCOCCN(CC(=O)NCCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)COCCOC	4439.0	Standard polar	33892256
Lexaptepid pegol,2TBDMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)COCCOC	3934.9	Semi standard non polar	33892256
Lexaptepid pegol,2TBDMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)COCCOC	3507.3	Standard non polar	33892256
Lexaptepid pegol,2TBDMS,isomer #2	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)COCCOC	4702.0	Standard polar	33892256
Lexaptepid pegol,3TBDMS,isomer #1	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)COCCOC	4067.2	Semi standard non polar	33892256
Lexaptepid pegol,3TBDMS,isomer #1	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)COCCOC	3603.8	Standard non polar	33892256
Lexaptepid pegol,3TBDMS,isomer #1	COCCOCCN(CC(=O)N(CCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)COCCOC	4167.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lexaptepid pegol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9635100000-ac83c551d66b2f0cf0be	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lexaptepid pegol 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 - Lexaptepid pegol 10V, Positive-QTOF	splash10-0002-0592200000-0ff4bc54173ff19f2bd3	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexaptepid pegol 20V, Positive-QTOF	splash10-000t-4951000000-ab1aa113815406369b65	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexaptepid pegol 40V, Positive-QTOF	splash10-001i-2910000000-743f549f60292a4dc7f4	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexaptepid pegol 10V, Negative-QTOF	splash10-00fs-9113800000-4e788881760e69cfc6c3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexaptepid pegol 20V, Negative-QTOF	splash10-004i-9000000000-c78d811df3c5c4e29c78	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexaptepid pegol 40V, Negative-QTOF	splash10-004i-9000000000-b06f9f5aafa0c5cef5e4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexaptepid pegol 10V, Positive-QTOF	splash10-0fk9-0013900000-5dbba0a9af1e7b6eafc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexaptepid pegol 20V, Positive-QTOF	splash10-006t-1219300000-2782f1313307402d63fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexaptepid pegol 40V, Positive-QTOF	splash10-001j-9741000000-c06fc51c03926672ccb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexaptepid pegol 10V, Negative-QTOF	splash10-00dj-2009400000-55bfb285476876619499	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexaptepid pegol 20V, Negative-QTOF	splash10-047j-5019200000-a70552ee4860f5f92e85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lexaptepid pegol 40V, Negative-QTOF	splash10-004i-9004000000-7b604e9afdb022549174	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

DB11707

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58172695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86278354

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 Lexaptepid pegol (HMDB0251765)

MOL for HMDB0251765 (Lexaptepid pegol)

3D MOL for HMDB0251765 (Lexaptepid pegol)

3D SDF for HMDB0251765 (Lexaptepid pegol)

3D-SDF for HMDB0251765 (Lexaptepid pegol)

PDB for HMDB0251765 (Lexaptepid pegol)

3D PDB for HMDB0251765 (Lexaptepid pegol)

SMILES for HMDB0251765 (Lexaptepid pegol)

INCHI for HMDB0251765 (Lexaptepid pegol)

Structure for HMDB0251765 (Lexaptepid pegol)

3D Structure for HMDB0251765 (Lexaptepid pegol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra