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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:15:29 UTC

Update Date

2022-11-23 22:29:16 UTC

HMDB ID

HMDB0254110

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lipegfilgrastim

Description

Lipegfilgrastim, also known as la-ep2006 or neulasta, belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid. Based on a literature review very few articles have been published on Lipegfilgrastim. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lipegfilgrastim is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lipegfilgrastim 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

  Mrv1652309112115152D          

 50 51  0  0  0  0            999 V2000
   -4.7128    6.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    5.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    5.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485    4.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    4.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    3.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    4.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    6.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    6.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    7.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    6.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    6.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    5.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    4.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    3.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    5.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    7.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    7.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    7.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    8.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    7.3195    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  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  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
  9 14  1  0  0  0  0
 13 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  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 20 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  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 12 45  1  0  0  0  0
 11 46  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END

HMDB0254110
     RDKit          3D
LIPEGFILGRASTIM
 96 97  0  0  0  0  0  0  0  0999 V2000
   10.4889    3.6970   -2.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1429    2.4745   -2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8066    2.2763   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4518    0.9434   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0625    0.8560   -0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717   -0.3027    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3487   -1.2393    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -0.4750    0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341   -1.6974    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.8346    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206   -2.9030    1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.8849    0.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -1.0145    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    0.1128    2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -0.2884    3.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.5276    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.8117    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    1.1676    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    0.2442    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    0.7261    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -0.1616    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875   -0.1245   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -0.3990    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564   -1.5861    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782   -2.5537    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -1.4458    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3996   -0.6158   -0.8014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106   -0.8088    1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6234   -1.3352    2.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3651    0.4063    1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018    1.1945   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    2.1570    0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1379    2.7511   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337    3.7318    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7833    2.4447   -1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0287    3.1647   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    1.0590   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -0.1017   -1.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0855   -0.3005   -0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48 93  1  0
 49 94  1  0
 49 95  1  0
 50 96  1  0
M  END

  Mrv1652309112115152D          

 50 51  0  0  0  0            999 V2000
   -4.7128    6.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004    5.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6182    5.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1485    4.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9610    4.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663    3.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    4.9938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    6.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5576    6.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273    7.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    6.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    6.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    5.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    4.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    3.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5236    2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    3.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    5.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845    7.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    7.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    7.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    8.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    7.3195    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  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  2  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
  9 14  1  0  0  0  0
 13 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  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 20 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  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 19 41  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 12 45  1  0  0  0  0
 11 46  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254110

> <DATABASE_NAME>
hmdb

> <SMILES>
COCCOC(=O)NCC(=O)NC1C(O)CC(OCC2OC(OC(C)C(N)C(O)=O)C(NC(C)=O)C(O)C2O)(OC1C(O)C(O)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46N4O19/c1-10(16(28)23(40)41)48-24-18(30-11(2)33)21(39)20(38)14(49-24)9-47-27(25(42)43)6-12(34)17(22(50-27)19(37)13(35)8-32)31-15(36)7-29-26(44)46-5-4-45-3/h10,12-14,16-22,24,32,34-35,37-39H,4-9,28H2,1-3H3,(H,29,44)(H,30,33)(H,31,36)(H,40,41)(H,42,43)

> <INCHI_KEY>
GAQMWPRWVIGRRV-UHFFFAOYSA-N

> <FORMULA>
C27H46N4O19

> <MOLECULAR_WEIGHT>
730.674

> <EXACT_MASS>
730.275625277

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.35367877755125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[(1-amino-1-carboxypropan-2-yl)oxy]-5-acetamido-3,4-dihydroxyoxan-2-yl}methoxy)-4-hydroxy-5-(2-{[(2-methoxyethoxy)carbonyl]amino}acetamido)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.96

> <JCHEM_LOGP>
-8.650756178439122

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.9562776847138745

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7565048034355253

> <JCHEM_PKA_STRONGEST_BASIC>
8.889798743484118

> <JCHEM_POLAR_SURFACE_AREA>
364.68

> <JCHEM_REFRACTIVITY>
155.71630000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(1-amino-1-carboxypropan-2-yl)oxy]-5-acetamido-3,4-dihydroxyoxan-2-yl}methoxy)-4-hydroxy-5-(2-{[(2-methoxyethoxy)carbonyl]amino}acetamido)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254110
     RDKit          3D
LIPEGFILGRASTIM
 96 97  0  0  0  0  0  0  0  0999 V2000
   10.4889    3.6970   -2.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1429    2.4745   -2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8066    2.2763   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4518    0.9434   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0625    0.8560   -0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717   -0.3027    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3487   -1.2393    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -0.4750    0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341   -1.6974    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.8346    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206   -2.9030    1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.8849    0.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -1.0145    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    0.1128    2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -0.2884    3.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.5276    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.8117    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    1.1676    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    0.2442    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    0.7261    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -0.1616    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875   -0.1245   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -0.3990    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564   -1.5861    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782   -2.5537    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -1.4458    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3996   -0.6158   -0.8014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106   -0.8088    1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6234   -1.3352    2.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3651    0.4063    1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018    1.1945   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    2.1570    0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1379    2.7511   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337    3.7318    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7833    2.4447   -1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    1.8429   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    3.1647   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    1.0590   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -0.1017   -1.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    1.9545   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    1.9465   -0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    3.0460   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3005   -0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.0894   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.5205   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -3.4262   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -2.6021   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -1.6887   -2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -3.9806   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -4.0731   -0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372    4.5388   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    3.8503   -3.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5510    3.7734   -3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8904    2.2383   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6480    3.0678   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788    0.1452   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    0.8184    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146    0.2900    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351   -1.9508    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256   -2.5090    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    0.0173    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -1.9593    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    0.9964    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -0.8608    3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791    1.4000    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -0.3654    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -0.6809    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -0.0503    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    1.6722    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100   -0.9813   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173   -2.0711   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228   -2.9033    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0193   -3.4312    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -2.0650    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6356   -2.4230    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4160   -0.4061   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1199   -1.1604   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3924    1.0790    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0823    0.9983   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    2.4212    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9266    4.1127    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4632    3.2518    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2766    4.5209    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    1.8673   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926    3.7211   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    1.6101   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.8970   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    3.9612   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -0.8751   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -2.7783    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -4.3073    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.5636   -2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.6399   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -4.1222   -2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -4.7956   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -4.6382   -0.2293 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 22 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 17 40  1  0
 40 41  2  0
 40 42  1  0
 17 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 44 13  1  0
 38 20  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 22 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 42 88  1  0
 44 89  1  0
 45 90  1  0
 46 91  1  0
 47 92  1  0
 48 93  1  0
 49 94  1  0
 49 95  1  0
 50 96  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      -8.797  11.304   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.281  11.036   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.754   9.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.744   8.409   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.260   8.677   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -7.217   6.962   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -5.237   9.322   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -6.291  12.216   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.774  11.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.784  13.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.268  12.861   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.741  11.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.731  10.234   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.247  10.501   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.204   8.787   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.194   7.607   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.335   4.620   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.184   5.893   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.711   4.445   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.174   7.072   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.224  11.146   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.278  14.041   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      -4.311  14.575   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -5.828  14.843   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.354  16.290   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.818  13.663   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   47                                                  
CONECT   11   10   12   46                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22   42                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24   28                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   19                                                            
CONECT   42   17   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   12                                                            
CONECT   46   11                                                            
CONECT   47   10   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

COMPND    HMDB0254110
HETATM    1  C1  UNL     1      10.489   3.697  -2.967  1.00  0.00           C  
HETATM    2  O1  UNL     1      10.143   2.475  -2.421  1.00  0.00           O  
HETATM    3  C2  UNL     1      10.807   2.276  -1.227  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.452   0.943  -0.614  1.00  0.00           C  
HETATM    5  O2  UNL     1       9.063   0.856  -0.360  1.00  0.00           O  
HETATM    6  C4  UNL     1       8.572  -0.303   0.223  1.00  0.00           C  
HETATM    7  O3  UNL     1       9.349  -1.239   0.521  1.00  0.00           O  
HETATM    8  N1  UNL     1       7.178  -0.475   0.503  1.00  0.00           N  
HETATM    9  C5  UNL     1       6.734  -1.697   1.110  1.00  0.00           C  
HETATM   10  C6  UNL     1       5.298  -1.835   1.337  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.921  -2.903   1.899  1.00  0.00           O  
HETATM   12  N2  UNL     1       4.365  -0.885   0.977  1.00  0.00           N  
HETATM   13  C7  UNL     1       2.912  -1.014   1.196  1.00  0.00           C  
HETATM   14  C8  UNL     1       2.517   0.113   2.104  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.625  -0.288   3.464  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.082   0.528   1.929  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.838   0.812   0.479  1.00  0.00           C  
HETATM   18  O6  UNL     1      -0.505   1.168   0.255  1.00  0.00           O  
HETATM   19  C11 UNL     1      -1.432   0.244   0.615  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.853   0.726   0.262  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.818  -0.162   0.637  1.00  0.00           O  
HETATM   22  C13 UNL     1      -4.988  -0.125  -0.114  1.00  0.00           C  
HETATM   23  O8  UNL     1      -6.015  -0.399   0.823  1.00  0.00           O  
HETATM   24  C14 UNL     1      -6.656  -1.586   0.596  1.00  0.00           C  
HETATM   25  C15 UNL     1      -6.378  -2.554   1.737  1.00  0.00           C  
HETATM   26  C16 UNL     1      -8.137  -1.446   0.355  1.00  0.00           C  
HETATM   27  N3  UNL     1      -8.400  -0.616  -0.801  1.00  0.00           N  
HETATM   28  C17 UNL     1      -8.711  -0.809   1.563  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.623  -1.335   2.695  1.00  0.00           O  
HETATM   30  O10 UNL     1      -9.365   0.406   1.449  1.00  0.00           O  
HETATM   31  C18 UNL     1      -5.302   1.194  -0.733  1.00  0.00           C  
HETATM   32  N4  UNL     1      -5.884   2.157   0.185  1.00  0.00           N  
HETATM   33  C19 UNL     1      -7.138   2.751  -0.055  1.00  0.00           C  
HETATM   34  C20 UNL     1      -7.734   3.732   0.882  1.00  0.00           C  
HETATM   35  O11 UNL     1      -7.783   2.445  -1.101  1.00  0.00           O  
HETATM   36  C21 UNL     1      -4.161   1.843  -1.469  1.00  0.00           C  
HETATM   37  O12 UNL     1      -4.029   3.165  -1.008  1.00  0.00           O  
HETATM   38  C22 UNL     1      -2.912   1.059  -1.220  1.00  0.00           C  
HETATM   39  O13 UNL     1      -2.966  -0.102  -1.994  1.00  0.00           O  
HETATM   40  C23 UNL     1       1.607   1.955  -0.043  1.00  0.00           C  
HETATM   41  O14 UNL     1       2.847   1.946  -0.017  1.00  0.00           O  
HETATM   42  O15 UNL     1       0.959   3.046  -0.567  1.00  0.00           O  
HETATM   43  O16 UNL     1       1.086  -0.301  -0.249  1.00  0.00           O  
HETATM   44  C24 UNL     1       2.139  -1.089  -0.064  1.00  0.00           C  
HETATM   45  C25 UNL     1       1.691  -2.521  -0.382  1.00  0.00           C  
HETATM   46  O17 UNL     1       2.723  -3.426  -0.178  1.00  0.00           O  
HETATM   47  C26 UNL     1       1.181  -2.602  -1.811  1.00  0.00           C  
HETATM   48  O18 UNL     1       0.160  -1.689  -2.055  1.00  0.00           O  
HETATM   49  C27 UNL     1       0.513  -3.981  -1.933  1.00  0.00           C  
HETATM   50  O19 UNL     1      -0.531  -4.073  -0.986  1.00  0.00           O  
HETATM   51  H1  UNL     1      10.237   4.539  -2.288  1.00  0.00           H  
HETATM   52  H2  UNL     1       9.893   3.850  -3.906  1.00  0.00           H  
HETATM   53  H3  UNL     1      11.551   3.773  -3.242  1.00  0.00           H  
HETATM   54  H4  UNL     1      11.890   2.238  -1.476  1.00  0.00           H  
HETATM   55  H5  UNL     1      10.648   3.068  -0.469  1.00  0.00           H  
HETATM   56  H6  UNL     1      10.779   0.145  -1.342  1.00  0.00           H  
HETATM   57  H7  UNL     1      11.069   0.818   0.300  1.00  0.00           H  
HETATM   58  H8  UNL     1       6.515   0.290   0.266  1.00  0.00           H  
HETATM   59  H9  UNL     1       7.335  -1.951   2.023  1.00  0.00           H  
HETATM   60  H10 UNL     1       7.026  -2.509   0.362  1.00  0.00           H  
HETATM   61  H11 UNL     1       4.624   0.017   0.509  1.00  0.00           H  
HETATM   62  H12 UNL     1       2.793  -1.959   1.755  1.00  0.00           H  
HETATM   63  H13 UNL     1       3.179   0.996   2.041  1.00  0.00           H  
HETATM   64  H14 UNL     1       1.828  -0.861   3.619  1.00  0.00           H  
HETATM   65  H15 UNL     1       0.879   1.400   2.583  1.00  0.00           H  
HETATM   66  H16 UNL     1       0.476  -0.365   2.244  1.00  0.00           H  
HETATM   67  H17 UNL     1      -1.283  -0.681   0.027  1.00  0.00           H  
HETATM   68  H18 UNL     1      -1.449  -0.050   1.681  1.00  0.00           H  
HETATM   69  H19 UNL     1      -2.992   1.672   0.811  1.00  0.00           H  
HETATM   70  H20 UNL     1      -5.010  -0.981  -0.807  1.00  0.00           H  
HETATM   71  H21 UNL     1      -6.217  -2.071  -0.306  1.00  0.00           H  
HETATM   72  H22 UNL     1      -5.323  -2.903   1.589  1.00  0.00           H  
HETATM   73  H23 UNL     1      -7.019  -3.431   1.619  1.00  0.00           H  
HETATM   74  H24 UNL     1      -6.405  -2.065   2.711  1.00  0.00           H  
HETATM   75  H25 UNL     1      -8.636  -2.423   0.214  1.00  0.00           H  
HETATM   76  H26 UNL     1      -9.416  -0.406  -0.908  1.00  0.00           H  
HETATM   77  H27 UNL     1      -8.120  -1.160  -1.654  1.00  0.00           H  
HETATM   78  H28 UNL     1      -9.392   1.079   2.221  1.00  0.00           H  
HETATM   79  H29 UNL     1      -6.082   0.998  -1.522  1.00  0.00           H  
HETATM   80  H30 UNL     1      -5.368   2.421   1.049  1.00  0.00           H  
HETATM   81  H31 UNL     1      -6.927   4.113   1.525  1.00  0.00           H  
HETATM   82  H32 UNL     1      -8.463   3.252   1.585  1.00  0.00           H  
HETATM   83  H33 UNL     1      -8.277   4.521   0.320  1.00  0.00           H  
HETATM   84  H34 UNL     1      -4.316   1.867  -2.572  1.00  0.00           H  
HETATM   85  H35 UNL     1      -3.593   3.721  -1.732  1.00  0.00           H  
HETATM   86  H36 UNL     1      -1.992   1.610  -1.465  1.00  0.00           H  
HETATM   87  H37 UNL     1      -2.646  -0.897  -1.513  1.00  0.00           H  
HETATM   88  H38 UNL     1       1.191   3.961  -0.151  1.00  0.00           H  
HETATM   89  H39 UNL     1       2.882  -0.875  -0.896  1.00  0.00           H  
HETATM   90  H40 UNL     1       0.846  -2.778   0.280  1.00  0.00           H  
HETATM   91  H41 UNL     1       2.370  -4.307   0.102  1.00  0.00           H  
HETATM   92  H42 UNL     1       2.002  -2.564  -2.540  1.00  0.00           H  
HETATM   93  H43 UNL     1      -0.039  -1.640  -3.014  1.00  0.00           H  
HETATM   94  H44 UNL     1       0.036  -4.122  -2.922  1.00  0.00           H  
HETATM   95  H45 UNL     1       1.232  -4.796  -1.785  1.00  0.00           H  
HETATM   96  H46 UNL     1      -0.246  -4.638  -0.229  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   58
CONECT    9   10   59   60
CONECT   10   11   11   12
CONECT   12   13   61
CONECT   13   14   44   62
CONECT   14   15   16   63
CONECT   15   64
CONECT   16   17   65   66
CONECT   17   18   40   43
CONECT   18   19
CONECT   19   20   67   68
CONECT   20   21   38   69
CONECT   21   22
CONECT   22   23   31   70
CONECT   23   24
CONECT   24   25   26   71
CONECT   25   72   73   74
CONECT   26   27   28   75
CONECT   27   76   77
CONECT   28   29   29   30
CONECT   30   78
CONECT   31   32   36   79
CONECT   32   33   80
CONECT   33   34   35   35
CONECT   34   81   82   83
CONECT   36   37   38   84
CONECT   37   85
CONECT   38   39   86
CONECT   39   87
CONECT   40   41   41   42
CONECT   42   88
CONECT   43   44
CONECT   44   45   89
CONECT   45   46   47   90
CONECT   46   91
CONECT   47   48   49   92
CONECT   48   93
CONECT   49   50   94   95
CONECT   50   96
END

HMDB0254110
     RDKit          3D
LIPEGFILGRASTIM
 96 97  0  0  0  0  0  0  0  0999 V2000
   10.4889    3.6970   -2.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1429    2.4745   -2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8066    2.2763   -1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4518    0.9434   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0625    0.8560   -0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717   -0.3027    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3487   -1.2393    0.5206 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -0.4750    0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341   -1.6974    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.8346    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206   -2.9030    1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652   -0.8849    0.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -1.0145    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    0.1128    2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -0.2884    3.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.5276    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384    0.8117    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    1.1676    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    0.2442    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534    0.7261    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -0.1616    0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9875   -0.1245   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -0.3990    0.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6564   -1.5861    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3782   -2.5537    1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1374   -1.4458    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3996   -0.6158   -0.8014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7106   -0.8088    1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6234   -1.3352    2.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3651    0.4063    1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018    1.1945   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844    2.1570    0.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1379    2.7511   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7337    3.7318    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7833    2.4447   -1.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    1.8429   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    3.1647   -1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9118    1.0590   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656   -0.1017   -1.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    1.9545   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    1.9465   -0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594    3.0460   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.3005   -0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -1.0894   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.5205   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -3.4262   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -2.6021   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1604   -1.6887   -2.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133   -3.9806   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -4.0731   -0.9857 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372    4.5388   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8931    3.8503   -3.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5510    3.7734   -3.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8904    2.2383   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6480    3.0678   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788    0.1452   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    0.8184    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5146    0.2900    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351   -1.9508    2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256   -2.5090    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236    0.0173    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -1.9593    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    0.9964    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -0.8608    3.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791    1.4000    2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -0.3654    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834   -0.6809    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -0.0503    1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    1.6722    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100   -0.9813   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173   -2.0711   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3228   -2.9033    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0193   -3.4312    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050   -2.0650    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6356   -2.4230    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4160   -0.4061   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1199   -1.1604   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3924    1.0790    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0823    0.9983   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678    2.4212    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9266    4.1127    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4632    3.2518    1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2766    4.5209    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    1.8673   -2.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5926    3.7211   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    1.6101   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -0.8970   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906    3.9612   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8821   -0.8751   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -2.7783    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -4.3073    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -2.5636   -2.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -1.6399   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -4.1222   -2.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -4.7956   -1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -4.6382   -0.2293 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
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
LA-ep2006	MeSH
Neulasta	MeSH
PEG SD-01	MeSH
PEG-rmethug-CSF	MeSH
SD-01, Polyethylene glycol-conjugated filgrastim	MeSH
SD-01-Filgrastim	MeSH
XM-22	MeSH
Pegfilgrastim	MeSH

Chemical Formula

C₂₇H₄₆N₄O₁₉

Average Molecular Weight

730.674

Monoisotopic Molecular Weight

730.275625277

IUPAC Name

2-({6-[(1-amino-1-carboxypropan-2-yl)oxy]-5-acetamido-3,4-dihydroxyoxan-2-yl}methoxy)-4-hydroxy-5-(2-{[(2-methoxyethoxy)carbonyl]amino}acetamido)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Traditional Name

2-({6-[(1-amino-1-carboxypropan-2-yl)oxy]-5-acetamido-3,4-dihydroxyoxan-2-yl}methoxy)-4-hydroxy-5-(2-{[(2-methoxyethoxy)carbonyl]amino}acetamido)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COCCOC(=O)NCC(=O)NC1C(O)CC(OCC2OC(OC(C)C(N)C(O)=O)C(NC(C)=O)C(O)C2O)(OC1C(O)C(O)CO)C(O)=O

InChI Identifier

InChI=1S/C27H46N4O19/c1-10(16(28)23(40)41)48-24-18(30-11(2)33)21(39)20(38)14(49-24)9-47-27(25(42)43)6-12(34)17(22(50-27)19(37)13(35)8-32)31-15(36)7-29-26(44)46-5-4-45-3/h10,12-14,16-22,24,32,34-35,37-39H,4-9,28H2,1-3H3,(H,29,44)(H,30,33)(H,31,36)(H,40,41)(H,42,43)

InChI Key

GAQMWPRWVIGRRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-amino acids. Glycosyl-amino acids are compounds consisting of saccharide linked through a glycosyl linkage (O-, N-, or S-) to an amino acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glycosyl-amino acids

Alternative Parents

Substituents

Glycosyl-amino-acid
Neuraminic acid
N-acyl-alpha-hexosamine
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
C-glucuronide
O-glycosyl compound
C-glycosyl compound
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
Ketal
Hydroxy fatty acid
Heterocyclic fatty acid
Pyran
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Fatty acyl
Fatty acid
Amino acid
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Carbonyl group
Alcohol
Primary amine
Primary alcohol
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3	ALOGPS
logP	-8.7	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	364.68 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	155.72 m³·mol⁻¹	ChemAxon
Polarizability	70.35 Å³	ChemAxon
Number of Rings	2	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]+	242.158	30932474
DeepCCS	[M-H]-	240.333	30932474
DeepCCS	[M-2H]-	273.576	30932474
DeepCCS	[M+Na]+	247.764	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
LIPEGFILGRASTIM	COCCOC(=O)NCC(=O)NC1C(O)CC(OCC2OC(OC(C)C(N)C(O)=O)C(NC(C)=O)C(O)C2O)(OC1C(O)C(O)CO)C(O)=O	4698.9	Standard polar	33892256
LIPEGFILGRASTIM	COCCOC(=O)NCC(=O)NC1C(O)CC(OCC2OC(OC(C)C(N)C(O)=O)C(NC(C)=O)C(O)C2O)(OC1C(O)C(O)CO)C(O)=O	4296.2	Standard non polar	33892256
LIPEGFILGRASTIM	COCCOC(=O)NCC(=O)NC1C(O)CC(OCC2OC(OC(C)C(N)C(O)=O)C(NC(C)=O)C(O)C2O)(OC1C(O)C(O)CO)C(O)=O	5763.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lipegfilgrastim GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	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 - Lipegfilgrastim 10V, Positive-QTOF	splash10-001i-1000029400-db7894cb6adc6066a53f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lipegfilgrastim 20V, Positive-QTOF	splash10-0ac0-5103069000-9621e20adc7861df7e21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lipegfilgrastim 40V, Positive-QTOF	splash10-0a5d-5951011100-e6cbfbf9fc9930d001d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lipegfilgrastim 10V, Negative-QTOF	splash10-0570-9001024300-1265c0910445579bdcca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lipegfilgrastim 20V, Negative-QTOF	splash10-0ab9-6001039100-6a34f9afbeecebb0b3ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lipegfilgrastim 40V, Negative-QTOF	splash10-052f-9001022200-eadc6d791453325ddd3b	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)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lipegfilgrastim

METLIN ID

Not Available

PubChem Compound

77910626

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 Lipegfilgrastim (HMDB0254110)

MOL for HMDB0254110 (Lipegfilgrastim)

3D MOL for HMDB0254110 (Lipegfilgrastim)

3D SDF for HMDB0254110 (Lipegfilgrastim)

3D-SDF for HMDB0254110 (Lipegfilgrastim)

PDB for HMDB0254110 (Lipegfilgrastim)

3D PDB for HMDB0254110 (Lipegfilgrastim)

SMILES for HMDB0254110 (Lipegfilgrastim)

INCHI for HMDB0254110 (Lipegfilgrastim)

Structure for HMDB0254110 (Lipegfilgrastim)

3D Structure for HMDB0254110 (Lipegfilgrastim)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra