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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:31:27 UTC

Update Date

2021-09-26 23:11:42 UTC

HMDB ID

HMDB0256200

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pegaptanib

Description

Pegaptanib, also known as pegaptanib sodium or macugen, belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group). Based on a literature review a significant number of articles have been published on Pegaptanib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pegaptanib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pegaptanib 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


  Mrv1652309112118312D          

 36 35  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5539    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    2.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    1.8927    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0256200
     RDKit          3D
Pegaptanib
 80 79  0  0  0  0  0  0  0  0999 V2000
    9.6140   -4.5213    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449   -3.5109    2.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898   -2.3302    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947   -2.3773    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803   -1.0975    0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -0.8946   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014   -1.8495   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837    0.3982   -0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457    0.7488   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    0.8615   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.2345   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    0.0612   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.3312   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    1.4753   -2.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    2.7674   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    2.9074   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    3.8939   -2.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    5.1853   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    6.0002   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    5.5575    0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    5.6396    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.5051   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -1.6698   -2.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.1324   -1.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -1.0357   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888   -0.6503   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -0.2938    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    0.0242    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    0.3565    1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445   -0.7718    2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9735   -1.9968    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2902   -1.6729    1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2476   -2.9318    1.3537 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.4434   -2.3278    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9674   -3.5552    2.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199   -4.1128    0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745   -4.7160    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541   -5.4658    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4894   -4.3782    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -1.8572    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840   -1.5681    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -2.5859    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454   -3.0717    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0308    1.1404   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    0.0933   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.7605   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    1.1832   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    1.7881   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302   -0.4903    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -1.1437   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.8524    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -0.8811    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -0.4101   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925    1.4391   -3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    5.7633   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    5.2890   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    6.9822   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.3617   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    5.0540    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    5.2896    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    6.7101    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    0.7797   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -1.4739   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.9683   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603   -1.5219   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    0.2165   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -1.1101    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    0.6162    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -0.8571   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    0.8756   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647    0.5983    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352    1.2828    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.0362    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -0.5039    3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -2.3727    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8320   -2.8331    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2564   -1.3060   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4697   -2.3733    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3906   -3.0341   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069   -4.8536    0.3727 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
M  END


  Mrv1652309112118312D          

 36 35  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5539    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    2.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    1.8927    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256200

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44N3O10P/c1-31-15-17-33-21(27)24-13-9-7-11-19(25-22(28)34-18-16-32-2)20(26)23-12-8-5-4-6-10-14-35-36(3,29)30/h19H,4-18H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)

> <INCHI_KEY>
WLCZTRVUXYALDD-UHFFFAOYSA-N

> <FORMULA>
C22H44N3O10P

> <MOLECULAR_WEIGHT>
541.579

> <EXACT_MASS>
541.276431627

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.01019196290379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({7-[2,6-bis({[(2-methoxyethoxy)carbonyl]amino})hexanamido]heptyl}oxy)(methyl)phosphinic acid

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.39425047366666566

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.511116903995156

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9923748297118697

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3041802909546205

> <JCHEM_POLAR_SURFACE_AREA>
170.74999999999997

> <JCHEM_REFRACTIVITY>
131.75449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{7-[2,6-bis({[(2-methoxyethoxy)carbonyl]amino})hexanamido]heptyl}oxy(methyl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256200
     RDKit          3D
Pegaptanib
 80 79  0  0  0  0  0  0  0  0999 V2000
    9.6140   -4.5213    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449   -3.5109    2.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898   -2.3302    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947   -2.3773    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803   -1.0975    0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -0.8946   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014   -1.8495   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837    0.3982   -0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457    0.7488   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    0.8615   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.2345   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    0.0612   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.3312   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    1.4753   -2.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    2.7674   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    2.9074   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    3.8939   -2.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    5.1853   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    6.0002   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    5.5575    0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    5.6396    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.5051   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -1.6698   -2.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.1324   -1.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -1.0357   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888   -0.6503   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -0.2938    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    0.0242    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    0.3565    1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445   -0.7718    2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9735   -1.9968    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2902   -1.6729    1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2476   -2.9318    1.3537 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.4434   -2.3278    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9674   -3.5552    2.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199   -4.1128    0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745   -4.7160    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541   -5.4658    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4894   -4.3782    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -1.8572    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840   -1.5681    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -2.5859    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454   -3.0717    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0308    1.1404   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    0.0933   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.7605   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    1.1832   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    1.7881   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302   -0.4903    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -1.1437   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.8524    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -0.8811    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -0.4101   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925    1.4391   -3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    5.7633   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    5.2890   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    6.9822   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.3617   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    5.0540    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    5.2896    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    6.7101    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    0.7797   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -1.4739   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.9683   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603   -1.5219   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    0.2165   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -1.1101    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    0.6162    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -0.8571   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    0.8756   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647    0.5983    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352    1.2828    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.0362    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -0.5039    3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -2.3727    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8320   -2.8331    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2564   -1.3060   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4697   -2.3733    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3906   -3.0341   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069   -4.8536    0.3727 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      20.790  12.003   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      24.791  12.773   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.125  10.463   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      27.458  12.773   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      35.460  14.313   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      36.794  12.003   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      47.464  12.003   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      48.797  12.773   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      50.131  13.543   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      49.567  11.439   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      48.027  14.107   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      34.127  10.463   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      35.460   9.693   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      36.794  10.463   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      35.460   8.153   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      36.794   7.383   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.794   5.843   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      38.128   5.073   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      38.128   3.533   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    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   13   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0256200
HETATM    1  C1  UNL     1       9.614  -4.521   1.748  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.445  -3.511   2.661  1.00  0.00           O  
HETATM    3  C2  UNL     1       9.090  -2.330   2.060  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.795  -2.377   1.266  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.580  -1.098   0.715  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.467  -0.895  -0.119  1.00  0.00           C  
HETATM    7  O3  UNL     1       5.701  -1.849  -0.302  1.00  0.00           O  
HETATM    8  N1  UNL     1       6.284   0.398  -0.722  1.00  0.00           N  
HETATM    9  C5  UNL     1       5.246   0.749  -1.582  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.851   0.861  -1.089  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.188  -0.234  -0.413  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.724   0.061  -0.091  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.854   0.331  -1.262  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.985   1.475  -2.089  1.00  0.00           N  
HETATM   15  C10 UNL     1       1.266   2.767  -1.506  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.387   2.907  -0.257  1.00  0.00           O  
HETATM   17  O5  UNL     1       1.425   3.894  -2.229  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.730   5.185  -1.945  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.985   6.000  -0.978  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.975   5.557   0.349  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.283   5.640   0.857  1.00  0.00           C  
HETATM   22  C14 UNL     1      -0.323  -0.505  -1.473  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.201  -1.670  -2.069  1.00  0.00           O  
HETATM   24  N3  UNL     1      -1.624  -0.132  -1.073  1.00  0.00           N  
HETATM   25  C15 UNL     1      -2.719  -1.036  -1.321  1.00  0.00           C  
HETATM   26  C16 UNL     1      -4.089  -0.650  -1.059  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.471  -0.294   0.340  1.00  0.00           C  
HETATM   28  C18 UNL     1      -5.977   0.024   0.330  1.00  0.00           C  
HETATM   29  C19 UNL     1      -6.455   0.356   1.684  1.00  0.00           C  
HETATM   30  C20 UNL     1      -6.244  -0.772   2.657  1.00  0.00           C  
HETATM   31  C21 UNL     1      -6.973  -1.997   2.121  1.00  0.00           C  
HETATM   32  O8  UNL     1      -8.290  -1.673   1.961  1.00  0.00           O  
HETATM   33  P1  UNL     1      -9.248  -2.932   1.354  1.00  0.00           P  
HETATM   34  C22 UNL     1     -10.443  -2.328   0.121  1.00  0.00           C  
HETATM   35  O9  UNL     1      -9.967  -3.555   2.517  1.00  0.00           O  
HETATM   36  O10 UNL     1      -8.220  -4.113   0.683  1.00  0.00           O  
HETATM   37  H1  UNL     1       8.674  -4.716   1.169  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.754  -5.466   2.347  1.00  0.00           H  
HETATM   39  H3  UNL     1      10.489  -4.378   1.070  1.00  0.00           H  
HETATM   40  H4  UNL     1       9.872  -1.857   1.439  1.00  0.00           H  
HETATM   41  H5  UNL     1       8.884  -1.568   2.881  1.00  0.00           H  
HETATM   42  H6  UNL     1       6.928  -2.586   1.960  1.00  0.00           H  
HETATM   43  H7  UNL     1       7.845  -3.072   0.411  1.00  0.00           H  
HETATM   44  H8  UNL     1       7.031   1.140  -0.482  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.273   0.093  -2.532  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.543   1.761  -2.056  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.274   1.183  -2.040  1.00  0.00           H  
HETATM   48  H12 UNL     1       3.749   1.788  -0.430  1.00  0.00           H  
HETATM   49  H13 UNL     1       3.630  -0.490   0.597  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.183  -1.144  -1.056  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.746   0.852   0.684  1.00  0.00           H  
HETATM   52  H16 UNL     1       1.336  -0.881   0.403  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.624  -0.410  -2.029  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.893   1.439  -3.121  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.730   5.763  -2.925  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.831   5.289  -1.645  1.00  0.00           H  
HETATM   57  H21 UNL     1       1.567   6.982  -0.895  1.00  0.00           H  
HETATM   58  H22 UNL     1      -0.007   6.362  -1.330  1.00  0.00           H  
HETATM   59  H23 UNL     1       3.017   5.054   0.317  1.00  0.00           H  
HETATM   60  H24 UNL     1       2.299   5.290   1.907  1.00  0.00           H  
HETATM   61  H25 UNL     1       2.631   6.710   0.869  1.00  0.00           H  
HETATM   62  H26 UNL     1      -1.790   0.780  -0.633  1.00  0.00           H  
HETATM   63  H27 UNL     1      -2.603  -1.474  -2.368  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.500  -1.968  -0.670  1.00  0.00           H  
HETATM   65  H29 UNL     1      -4.760  -1.522  -1.420  1.00  0.00           H  
HETATM   66  H30 UNL     1      -4.370   0.217  -1.753  1.00  0.00           H  
HETATM   67  H31 UNL     1      -4.220  -1.110   1.018  1.00  0.00           H  
HETATM   68  H32 UNL     1      -3.885   0.616   0.638  1.00  0.00           H  
HETATM   69  H33 UNL     1      -6.495  -0.857  -0.112  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.140   0.876  -0.403  1.00  0.00           H  
HETATM   71  H35 UNL     1      -7.565   0.598   1.613  1.00  0.00           H  
HETATM   72  H36 UNL     1      -5.935   1.283   2.098  1.00  0.00           H  
HETATM   73  H37 UNL     1      -5.178  -1.036   2.784  1.00  0.00           H  
HETATM   74  H38 UNL     1      -6.685  -0.504   3.646  1.00  0.00           H  
HETATM   75  H39 UNL     1      -6.547  -2.373   1.180  1.00  0.00           H  
HETATM   76  H40 UNL     1      -6.832  -2.833   2.875  1.00  0.00           H  
HETATM   77  H41 UNL     1     -10.256  -1.306  -0.197  1.00  0.00           H  
HETATM   78  H42 UNL     1     -11.470  -2.373   0.549  1.00  0.00           H  
HETATM   79  H43 UNL     1     -10.391  -3.034  -0.737  1.00  0.00           H  
HETATM   80  H44 UNL     1      -8.807  -4.854   0.373  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   22   53
CONECT   14   15   54
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21
CONECT   21   59   60   61
CONECT   22   23   23   24
CONECT   24   25   62
CONECT   25   26   63   64
CONECT   26   27   65   66
CONECT   27   28   67   68
CONECT   28   29   69   70
CONECT   29   30   71   72
CONECT   30   31   73   74
CONECT   31   32   75   76
CONECT   32   33
CONECT   33   34   35   35   36
CONECT   34   77   78   79
CONECT   36   80
END

HMDB0256200
     RDKit          3D
Pegaptanib
 80 79  0  0  0  0  0  0  0  0999 V2000
    9.6140   -4.5213    1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449   -3.5109    2.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898   -2.3302    2.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947   -2.3773    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803   -1.0975    0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -0.8946   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014   -1.8495   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837    0.3982   -0.7224 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457    0.7488   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515    0.8615   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1884   -0.2345   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    0.0612   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.3312   -1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    1.4753   -2.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    2.7674   -1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867    2.9074   -0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248    3.8939   -2.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300    5.1853   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    6.0002   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748    5.5575    0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834    5.6396    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.5051   -1.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -1.6698   -2.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.1324   -1.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -1.0357   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0888   -0.6503   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4714   -0.2938    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    0.0242    0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553    0.3565    1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2445   -0.7718    2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9735   -1.9968    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2902   -1.6729    1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2476   -2.9318    1.3537 P   0  0  0  0  0  5  0  0  0  0  0  0
  -10.4434   -2.3278    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9674   -3.5552    2.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2199   -4.1128    0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745   -4.7160    1.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541   -5.4658    2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4894   -4.3782    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720   -1.8572    1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840   -1.5681    2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283   -2.5859    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8454   -3.0717    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0308    1.1404   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    0.0933   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435    1.7605   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    1.1832   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7494    1.7881   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302   -0.4903    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -1.1437   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.8524    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -0.8811    0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -0.4101   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925    1.4391   -3.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    5.7633   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8314    5.2890   -1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    6.9822   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    6.3617   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    5.0540    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    5.2896    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315    6.7101    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    0.7797   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -1.4739   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -1.9683   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603   -1.5219   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    0.2165   -1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2202   -1.1101    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    0.6162    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -0.8571   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    0.8756   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647    0.5983    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9352    1.2828    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -1.0362    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -0.5039    3.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5473   -2.3727    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8320   -2.8331    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2564   -1.3060   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4697   -2.3733    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3906   -3.0341   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8069   -4.8536    0.3727 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 33 36  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6-Bis({[hydroxy(2-methoxyethoxy)methylidene]amino})-N-(7-{[hydroxy(methyl)phosphoryl]oxy}heptyl)hexanimidate	HMDB
Pegaptanib sodium	MeSH
Macugen	MeSH

Chemical Formula

C₂₂H₄₄N₃O₁₀P

Average Molecular Weight

541.579

Monoisotopic Molecular Weight

541.276431627

IUPAC Name

({7-[2,6-bis({[(2-methoxyethoxy)carbonyl]amino})hexanamido]heptyl}oxy)(methyl)phosphinic acid

Traditional Name

{7-[2,6-bis({[(2-methoxyethoxy)carbonyl]amino})hexanamido]heptyl}oxy(methyl)phosphinic acid

CAS Registry Number

Not Available

SMILES

COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(O)=O

InChI Identifier

InChI=1S/C22H44N3O10P/c1-31-15-17-33-21(27)24-13-9-7-11-19(25-22(28)34-18-16-32-2)20(26)23-12-8-5-4-6-10-14-35-36(3,29)30/h19H,4-18H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)

InChI Key

WLCZTRVUXYALDD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Phosphonic acid esters

Direct Parent

Phosphonic acid esters

Alternative Parents

Substituents

Phosphonic acid ester
Organophosphonic acid
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organophosphorus compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	0.85	ALOGPS
logP	0.39	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.99	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.75 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	131.75 m³·mol⁻¹	ChemAxon
Polarizability	59.01 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	225.31	30932474
DeepCCS	[M-H]-	222.952	30932474
DeepCCS	[M-2H]-	256.984	30932474
DeepCCS	[M+Na]+	232.212	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pegaptanib	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(O)=O	4589.4	Standard polar	33892256
Pegaptanib	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(O)=O	3329.4	Standard non polar	33892256
Pegaptanib	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(O)=O	3879.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pegaptanib,1TMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C	4022.0	Semi standard non polar	33892256
Pegaptanib,1TMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C	3652.0	Standard non polar	33892256
Pegaptanib,1TMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C	5606.8	Standard polar	33892256
Pegaptanib,1TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O	3946.4	Semi standard non polar	33892256
Pegaptanib,1TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O	3578.7	Standard non polar	33892256
Pegaptanib,1TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O	6270.0	Standard polar	33892256
Pegaptanib,1TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C	3902.5	Semi standard non polar	33892256
Pegaptanib,1TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C	3605.0	Standard non polar	33892256
Pegaptanib,1TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C	6177.0	Standard polar	33892256
Pegaptanib,1TMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C	3972.6	Semi standard non polar	33892256
Pegaptanib,1TMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C	3570.7	Standard non polar	33892256
Pegaptanib,1TMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C	6205.6	Standard polar	33892256
Pegaptanib,2TMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C	3894.6	Semi standard non polar	33892256
Pegaptanib,2TMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C	3613.1	Standard non polar	33892256
Pegaptanib,2TMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C	5204.9	Standard polar	33892256
Pegaptanib,2TMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3832.3	Semi standard non polar	33892256
Pegaptanib,2TMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3646.1	Standard non polar	33892256
Pegaptanib,2TMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	5111.0	Standard polar	33892256
Pegaptanib,2TMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	3932.4	Semi standard non polar	33892256
Pegaptanib,2TMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	3599.8	Standard non polar	33892256
Pegaptanib,2TMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	5153.2	Standard polar	33892256
Pegaptanib,2TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3794.1	Semi standard non polar	33892256
Pegaptanib,2TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3613.0	Standard non polar	33892256
Pegaptanib,2TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	5695.0	Standard polar	33892256
Pegaptanib,2TMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C	3828.9	Semi standard non polar	33892256
Pegaptanib,2TMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C	3583.2	Standard non polar	33892256
Pegaptanib,2TMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C	5731.2	Standard polar	33892256
Pegaptanib,2TMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3788.3	Semi standard non polar	33892256
Pegaptanib,2TMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3622.5	Standard non polar	33892256
Pegaptanib,2TMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	5665.3	Standard polar	33892256
Pegaptanib,3TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3763.8	Semi standard non polar	33892256
Pegaptanib,3TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3606.4	Standard non polar	33892256
Pegaptanib,3TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	4724.2	Standard polar	33892256
Pegaptanib,3TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	3804.6	Semi standard non polar	33892256
Pegaptanib,3TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	3589.9	Standard non polar	33892256
Pegaptanib,3TMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C	4768.6	Standard polar	33892256
Pegaptanib,3TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3800.8	Semi standard non polar	33892256
Pegaptanib,3TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	3628.7	Standard non polar	33892256
Pegaptanib,3TMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C	4701.1	Standard polar	33892256
Pegaptanib,3TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3727.6	Semi standard non polar	33892256
Pegaptanib,3TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3620.6	Standard non polar	33892256
Pegaptanib,3TMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	5208.9	Standard polar	33892256
Pegaptanib,4TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3761.8	Semi standard non polar	33892256
Pegaptanib,4TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	3613.7	Standard non polar	33892256
Pegaptanib,4TMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C)[Si](C)(C)C	4386.8	Standard polar	33892256
Pegaptanib,1TBDMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C	4242.6	Semi standard non polar	33892256
Pegaptanib,1TBDMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C	3800.2	Standard non polar	33892256
Pegaptanib,1TBDMS,isomer #1	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C	5588.1	Standard polar	33892256
Pegaptanib,1TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O	4184.8	Semi standard non polar	33892256
Pegaptanib,1TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O	3743.2	Standard non polar	33892256
Pegaptanib,1TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O	6107.7	Standard polar	33892256
Pegaptanib,1TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4175.7	Semi standard non polar	33892256
Pegaptanib,1TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	3742.8	Standard non polar	33892256
Pegaptanib,1TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	6014.8	Standard polar	33892256
Pegaptanib,1TBDMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C	4203.6	Semi standard non polar	33892256
Pegaptanib,1TBDMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C	3728.6	Standard non polar	33892256
Pegaptanib,1TBDMS,isomer #4	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C	6055.5	Standard polar	33892256
Pegaptanib,2TBDMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C	4359.6	Semi standard non polar	33892256
Pegaptanib,2TBDMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C	3914.8	Standard non polar	33892256
Pegaptanib,2TBDMS,isomer #1	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C	5125.6	Standard polar	33892256
Pegaptanib,2TBDMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4345.1	Semi standard non polar	33892256
Pegaptanib,2TBDMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	3923.5	Standard non polar	33892256
Pegaptanib,2TBDMS,isomer #2	COCCOC(=O)NCCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	5031.7	Standard polar	33892256
Pegaptanib,2TBDMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4364.3	Semi standard non polar	33892256
Pegaptanib,2TBDMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3900.3	Standard non polar	33892256
Pegaptanib,2TBDMS,isomer #3	COCCOC(=O)NCCCCC(NC(=O)OCCOC)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5086.1	Standard polar	33892256
Pegaptanib,2TBDMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4306.5	Semi standard non polar	33892256
Pegaptanib,2TBDMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3904.8	Standard non polar	33892256
Pegaptanib,2TBDMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5516.7	Standard polar	33892256
Pegaptanib,2TBDMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C	4316.2	Semi standard non polar	33892256
Pegaptanib,2TBDMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C	3895.6	Standard non polar	33892256
Pegaptanib,2TBDMS,isomer #5	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C	5563.0	Standard polar	33892256
Pegaptanib,2TBDMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4331.5	Semi standard non polar	33892256
Pegaptanib,2TBDMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	3928.1	Standard non polar	33892256
Pegaptanib,2TBDMS,isomer #6	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	5509.9	Standard polar	33892256
Pegaptanib,3TBDMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4494.6	Semi standard non polar	33892256
Pegaptanib,3TBDMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4026.7	Standard non polar	33892256
Pegaptanib,3TBDMS,isomer #1	COCCOC(=O)N(CCCCC(C(=O)NCCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4710.5	Standard polar	33892256
Pegaptanib,3TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4501.0	Semi standard non polar	33892256
Pegaptanib,3TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4027.2	Standard non polar	33892256
Pegaptanib,3TBDMS,isomer #2	COCCOC(=O)NC(CCCCN(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4759.6	Standard polar	33892256
Pegaptanib,3TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4518.3	Semi standard non polar	33892256
Pegaptanib,3TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4062.4	Standard non polar	33892256
Pegaptanib,3TBDMS,isomer #3	COCCOC(=O)NCCCCC(C(=O)N(CCCCCCCOP(C)(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C	4713.0	Standard polar	33892256
Pegaptanib,3TBDMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4502.9	Semi standard non polar	33892256
Pegaptanib,3TBDMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4072.0	Standard non polar	33892256
Pegaptanib,3TBDMS,isomer #4	COCCOC(=O)N(CCCCC(C(=O)N(CCCCCCCOP(C)(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)OCCOC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5082.1	Standard polar	33892256

Spectra

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

57260563

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pegaptanib

METLIN ID

Not Available

PubChem Compound

76374506

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 Pegaptanib (HMDB0256200)

MOL for HMDB0256200 (Pegaptanib)

3D MOL for HMDB0256200 (Pegaptanib)

3D SDF for HMDB0256200 (Pegaptanib)

3D-SDF for HMDB0256200 (Pegaptanib)

PDB for HMDB0256200 (Pegaptanib)

3D PDB for HMDB0256200 (Pegaptanib)

SMILES for HMDB0256200 (Pegaptanib)

INCHI for HMDB0256200 (Pegaptanib)

Structure for HMDB0256200 (Pegaptanib)

3D Structure for HMDB0256200 (Pegaptanib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized