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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:29:26 UTC

Update Date

2021-09-24 12:29:26 UTC

HMDB ID

HMDB0304797

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Asn-Arg-Ala-Ile

Description

2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid.

Structure

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


  Mrv1652304032019052D          

 33 32  0  0  0  0            999 V2000
   -1.6500    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    3.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  2  0  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  4  0  0  0
 25 17  2  0  0  0  0
 26 12  1  4  0  0  0
 26 16  2  0  0  0  0
 27 14  1  4  0  0  0
 27 15  2  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
M  END

HMDB0304797
     RDKit          3D
Asn-Arg-Ala-Ile
 69 68  0  0  0  0  0  0  0  0999 V2000
    5.8105   -0.5606   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    0.2926   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    0.4507    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -0.8566    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    1.2814    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.6613   -0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -0.2244   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -0.7143    1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.7307   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -0.0757   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -0.6278   -1.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    0.4751   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.5687   -1.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.6039   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.6730    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    1.7695    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    2.8274    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    2.8040    1.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    3.2374    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3578    4.4508    0.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305    2.3503   -0.7093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.6210   -0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -1.2393    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -0.7346    1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -2.4941    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -3.6151    1.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -2.8237   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259   -4.0777   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -4.7670    0.9890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -4.5322   -1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    1.7382    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    2.2606    2.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    1.6618    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -0.9338   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -1.3663   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    0.1143   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.3199   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -0.1530   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5787    1.0122    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -0.7273    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -1.6553    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -1.2428    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    2.2255   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -1.6848    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -1.8404   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    0.0097   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -0.6885   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    0.9346   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    2.2829   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    0.9206   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    2.6462   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.5406    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    0.7906    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    2.0189   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    3.8451    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    2.6415    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808    2.4807    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    5.0987    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3575    1.3403   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    2.7179   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -1.1223    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -2.3541    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -3.4691    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -3.6708    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -2.9346   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151   -2.0157   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799   -5.6461    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096   -5.1281   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.2810    2.9889 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
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 14 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  3
 28 30  1  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 29 67  1  0
 30 68  1  0
 33 69  1  0
M  END


  Mrv1652304032019052D          

 33 32  0  0  0  0            999 V2000
   -1.6500    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    3.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  2  0  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  4  0  0  0
 25 17  2  0  0  0  0
 26 12  1  4  0  0  0
 26 16  2  0  0  0  0
 27 14  1  4  0  0  0
 27 15  2  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  2  0  0  0  0
 33 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304797

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N=C(O)C(C)N=C(O)C(CCCNC(N)=N)N=C(O)C(N)CC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H36N8O6/c1-4-9(2)14(18(32)33)27-15(29)10(3)25-17(31)12(6-5-7-24-19(22)23)26-16(30)11(20)8-13(21)28/h9-12,14H,4-8,20H2,1-3H3,(H2,21,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33)(H4,22,23,24)

> <INCHI_KEY>
SVSBLOSMLPLILN-UHFFFAOYSA-N

> <FORMULA>
C19H36N8O6

> <MOLECULAR_WEIGHT>
472.547

> <EXACT_MASS>
472.275780911

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.19091226955093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-6.84666986070436

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.0063602027038803

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0828716674892052

> <JCHEM_PKA_STRONGEST_BASIC>
12.934400618108729

> <JCHEM_POLAR_SURFACE_AREA>
267.07

> <JCHEM_REFRACTIVITY>
139.77120000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304797
     RDKit          3D
Asn-Arg-Ala-Ile
 69 68  0  0  0  0  0  0  0  0999 V2000
    5.8105   -0.5606   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    0.2926   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    0.4507    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -0.8566    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    1.2814    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.6613   -0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -0.2244   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -0.7143    1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.7307   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -0.0757   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -0.6278   -1.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    0.4751   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.5687   -1.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.6039   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.6730    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    1.7695    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    2.8274    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    2.8040    1.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    3.2374    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3578    4.4508    0.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305    2.3503   -0.7093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.6210   -0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -1.2393    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -0.7346    1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -2.4941    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -3.6151    1.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -2.8237   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259   -4.0777   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -4.7670    0.9890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -4.5322   -1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    1.7382    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    2.2606    2.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    1.6618    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -0.9338   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -1.3663   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    0.1143   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.3199   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -0.1530   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5787    1.0122    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -0.7273    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -1.6553    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -1.2428    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    2.2255   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -1.6848    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -1.8404   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    0.0097   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -0.6885   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    0.9346   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    2.2829   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    0.9206   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    2.6462   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.5406    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    0.7906    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    2.0189   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    3.8451    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    2.6415    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808    2.4807    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    5.0987    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3575    1.3403   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    2.7179   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -1.1223    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -2.3541    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -3.4691    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -3.6708    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -2.9346   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151   -2.0157   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799   -5.6461    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096   -5.1281   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.2810    2.9889 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
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 14 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  3
 28 30  1  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 29 67  1  0
 30 68  1  0
 33 69  1  0
M  END

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -3.080  11.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080   8.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.415   4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414  11.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746   1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.414  -2.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.414   9.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.081   4.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.747  -1.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.414   1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.414  -4.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.747   8.827   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.081   6.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.747  -0.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.747   2.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.081   9.597   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.255   2.667   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -7.081  -2.723   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -5.747  -5.033   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.255   4.207   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       3.588   1.897   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.921   1.897   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -5.747   4.207   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -4.414   0.357   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -5.747   7.287   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      -3.080  -5.033   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.415   7.287   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -7.081   0.357   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.081   1.897   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.415   8.827   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.081  11.137   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    1    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5   12                                                       
CONECT    7    5   24                                                       
CONECT    8   11   13                                                       
CONECT    9    2    4   14                                                  
CONECT   10    3   15   25                                                  
CONECT   11    8   16   20                                                  
CONECT   12    6   17   26                                                  
CONECT   13    8   21   28                                                  
CONECT   14    9   18   27                                                  
CONECT   15   10   27   29                                                  
CONECT   16   11   26   30                                                  
CONECT   17   12   25   31                                                  
CONECT   18   14   32   33                                                  
CONECT   19   22   23   24                                                  
CONECT   20   11                                                            
CONECT   21   13                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24    7   19                                                       
CONECT   25   10   17                                                       
CONECT   26   12   16                                                       
CONECT   27   14   15                                                       
CONECT   28   13                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   18                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0304797
HETATM    1  C1  UNL     1       5.811  -0.561  -1.671  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.528   0.293  -0.682  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.827   0.451   0.644  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.622  -0.857   1.333  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.579   1.281   0.496  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.677   0.661  -0.402  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.794  -0.224  -0.188  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.620  -0.714   1.087  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.958  -0.731  -1.289  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.251  -0.076  -2.606  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.538  -0.628  -1.025  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.073   0.475  -1.230  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.622   1.569  -1.703  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.518   0.604  -0.970  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.785   1.673   0.053  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.280   1.769   0.289  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.626   2.827   1.311  1.00  0.00           C  
HETATM   18  N3  UNL     1      -5.088   2.804   1.432  1.00  0.00           N  
HETATM   19  C14 UNL     1      -5.897   3.237   0.340  1.00  0.00           C  
HETATM   20  N4  UNL     1      -6.358   4.451   0.264  1.00  0.00           N  
HETATM   21  N5  UNL     1      -6.230   2.350  -0.709  1.00  0.00           N  
HETATM   22  N6  UNL     1      -2.130  -0.621  -0.544  1.00  0.00           N  
HETATM   23  C15 UNL     1      -1.928  -1.239   0.554  1.00  0.00           C  
HETATM   24  O3  UNL     1      -1.041  -0.735   1.475  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.651  -2.494   0.825  1.00  0.00           C  
HETATM   26  N7  UNL     1      -1.748  -3.615   1.030  1.00  0.00           N  
HETATM   27  C17 UNL     1      -3.583  -2.824  -0.324  1.00  0.00           C  
HETATM   28  C18 UNL     1      -4.326  -4.078  -0.086  1.00  0.00           C  
HETATM   29  N8  UNL     1      -4.161  -4.767   0.989  1.00  0.00           N  
HETATM   30  O4  UNL     1      -5.220  -4.532  -1.028  1.00  0.00           O  
HETATM   31  C19 UNL     1       4.011   1.738   1.776  1.00  0.00           C  
HETATM   32  O5  UNL     1       4.799   2.261   2.640  1.00  0.00           O  
HETATM   33  O6  UNL     1       2.699   1.662   2.148  1.00  0.00           O  
HETATM   34  H1  UNL     1       6.497  -0.934  -2.485  1.00  0.00           H  
HETATM   35  H2  UNL     1       5.225  -1.366  -1.233  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.103   0.114  -2.228  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.650   1.320  -1.132  1.00  0.00           H  
HETATM   38  H5  UNL     1       7.553  -0.153  -0.547  1.00  0.00           H  
HETATM   39  H6  UNL     1       6.579   1.012   1.293  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.084  -0.727   2.294  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.170  -1.655   0.754  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.640  -1.243   1.642  1.00  0.00           H  
HETATM   43  H10 UNL     1       4.942   2.225  -0.038  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.637  -1.685   1.360  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.128  -1.840  -1.456  1.00  0.00           H  
HETATM   46  H13 UNL     1       1.370   0.010  -3.274  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.994  -0.688  -3.163  1.00  0.00           H  
HETATM   48  H15 UNL     1       2.716   0.935  -2.496  1.00  0.00           H  
HETATM   49  H16 UNL     1       0.233   2.283  -2.309  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.067   0.921  -1.903  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.486   2.646  -0.408  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.209   1.541   0.986  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.632   0.791   0.690  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.734   2.019  -0.689  1.00  0.00           H  
HETATM   55  H22 UNL     1      -3.378   3.845   0.964  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.157   2.642   2.284  1.00  0.00           H  
HETATM   57  H24 UNL     1      -5.581   2.481   2.291  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.109   5.099   1.040  1.00  0.00           H  
HETATM   59  H26 UNL     1      -6.358   1.340  -0.513  1.00  0.00           H  
HETATM   60  H27 UNL     1      -6.345   2.718  -1.666  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.897  -1.122   2.399  1.00  0.00           H  
HETATM   62  H29 UNL     1      -3.242  -2.354   1.753  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.891  -3.469   0.424  1.00  0.00           H  
HETATM   64  H31 UNL     1      -1.478  -3.671   2.045  1.00  0.00           H  
HETATM   65  H32 UNL     1      -2.983  -2.935  -1.253  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.315  -2.016  -0.504  1.00  0.00           H  
HETATM   67  H34 UNL     1      -4.680  -5.646   1.158  1.00  0.00           H  
HETATM   68  H35 UNL     1      -6.010  -5.128  -0.821  1.00  0.00           H  
HETATM   69  H36 UNL     1       2.336   1.281   2.989  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4    5   39
CONECT    4   40   41   42
CONECT    5    6   31   43
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   44
CONECT    9   10   11   45
CONECT   10   46   47   48
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   49
CONECT   14   15   22   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57
CONECT   19   20   20   21
CONECT   20   58
CONECT   21   59   60
CONECT   22   23   23
CONECT   23   24   25
CONECT   24   61
CONECT   25   26   27   62
CONECT   26   63   64
CONECT   27   28   65   66
CONECT   28   29   29   30
CONECT   29   67
CONECT   30   68
CONECT   31   32   32   33
CONECT   33   69
END

HMDB0304797
     RDKit          3D
Asn-Arg-Ala-Ile
 69 68  0  0  0  0  0  0  0  0999 V2000
    5.8105   -0.5606   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    0.2926   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267    0.4507    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6225   -0.8566    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5787    1.2814    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    0.6613   -0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -0.2244   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198   -0.7143    1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.7307   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513   -0.0757   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -0.6278   -1.0254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    0.4751   -1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6222    1.5687   -1.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.6039   -0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853    1.6730    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    1.7695    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258    2.8274    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    2.8040    1.4321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    3.2374    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3578    4.4508    0.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2305    2.3503   -0.7093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298   -0.6210   -0.5436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -1.2393    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0406   -0.7346    1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -2.4941    0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -3.6151    1.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -2.8237   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259   -4.0777   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610   -4.7670    0.9890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -4.5322   -1.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    1.7382    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    2.2606    2.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    1.6618    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -0.9338   -2.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -1.3663   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031    0.1143   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.3199   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -0.1530   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5787    1.0122    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -0.7273    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700   -1.6553    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -1.2428    1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    2.2255   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -1.6848    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -1.8404   -1.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    0.0097   -3.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938   -0.6885   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    0.9346   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    2.2829   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    0.9206   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    2.6462   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092    1.5406    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    0.7906    0.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    2.0189   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    3.8451    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    2.6415    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5808    2.4807    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087    5.0987    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3575    1.3403   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    2.7179   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967   -1.1223    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2421   -2.3541    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -3.4691    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -3.6708    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -2.9346   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151   -2.0157   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799   -5.6461    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0096   -5.1281   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.2810    2.9889 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
  3  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 19 21  1  0
 14 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  3
 28 30  1  0
  5 31  1  0
 31 32  2  0
 31 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 13 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 24 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 29 67  1  0
 30 68  1  0
 33 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoate	Generator

Chemical Formula

C₁₉H₃₆N₈O₆

Average Molecular Weight

472.547

Monoisotopic Molecular Weight

472.275780911

IUPAC Name

2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid

Traditional Name

2-({2-[(2-{[2-amino-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxypropylidene}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(C)N=C(O)C(CCCNC(N)=N)N=C(O)C(N)CC(O)=N)C(O)=O

InChI Identifier

InChI=1S/C19H36N8O6/c1-4-9(2)14(18(32)33)27-15(29)10(3)25-17(31)12(6-5-7-24-19(22)23)26-16(30)11(20)8-13(21)28/h9-12,14H,4-8,20H2,1-3H3,(H2,21,28)(H,25,31)(H,26,30)(H,27,29)(H,32,33)(H4,22,23,24)

InChI Key

SVSBLOSMLPLILN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Asparagine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
N-acyl-amine
Fatty amide
Amino acid
Guanidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	-1.9	ALOGPS
logP	-6.8	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	12.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	267.07 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	139.77 m³·mol⁻¹	ChemAxon
Polarizability	49.19 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
AllCCS	[M+H]+	211.736	32859911
AllCCS	[M+H-H2O]+	210.224	32859911
AllCCS	[M+Na]+	213.494	32859911
AllCCS	[M+NH4]+	213.106	32859911
AllCCS	[M-H]-	209.051	32859911
AllCCS	[M+Na-2H]-	210.57	32859911
AllCCS	[M+HCOO]-	212.377	32859911
DeepCCS	[M+H]+	208.516	30932474
DeepCCS	[M-H]-	206.158	30932474
DeepCCS	[M-2H]-	239.199	30932474
DeepCCS	[M+Na]+	214.609	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asn-Arg-Ala-Ile,5TMS,isomer #218	CCC(C)C(N=C(O)C(C)N=C(O[Si](C)(C)C)C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC(=N)O)C(=O)O	3818.6	Semi standard non polar	33892256
Asn-Arg-Ala-Ile,5TMS,isomer #218	CCC(C)C(N=C(O)C(C)N=C(O[Si](C)(C)C)C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC(=N)O)C(=O)O	2989.0	Standard non polar	33892256
Asn-Arg-Ala-Ile,5TMS,isomer #218	CCC(C)C(N=C(O)C(C)N=C(O[Si](C)(C)C)C(CCCN(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC(=N)O)C(=O)O	7010.3	Standard polar	33892256
Asn-Arg-Ala-Ile,5TMS,isomer #219	CCC(C)C(N=C(O)C(C)N=C(O[Si](C)(C)C)C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC(=N)O)C(=O)O	3989.1	Semi standard non polar	33892256
Asn-Arg-Ala-Ile,5TMS,isomer #219	CCC(C)C(N=C(O)C(C)N=C(O[Si](C)(C)C)C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC(=N)O)C(=O)O	3328.3	Standard non polar	33892256
Asn-Arg-Ala-Ile,5TMS,isomer #219	CCC(C)C(N=C(O)C(C)N=C(O[Si](C)(C)C)C(CCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=C(O[Si](C)(C)C)C(N)CC(=N)O)C(=O)O	7117.9	Standard polar	33892256
Asn-Arg-Ala-Ile,3TBDMS,isomer #43	CCC(C)C(N=C(O)C(C)N=C(O[Si](C)(C)C(C)(C)C)C(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC(=N)O)C(=O)O	4455.3	Semi standard non polar	33892256
Asn-Arg-Ala-Ile,3TBDMS,isomer #43	CCC(C)C(N=C(O)C(C)N=C(O[Si](C)(C)C(C)(C)C)C(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC(=N)O)C(=O)O	3573.6	Standard non polar	33892256
Asn-Arg-Ala-Ile,3TBDMS,isomer #43	CCC(C)C(N=C(O)C(C)N=C(O[Si](C)(C)C(C)(C)C)C(CCCN(C(=N)N)[Si](C)(C)C(C)(C)C)N=C(O[Si](C)(C)C(C)(C)C)C(N)CC(=N)O)C(=O)O	7642.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 10V, Positive-QTOF	splash10-0a4i-4443900000-6558550a088c828735b7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 20V, Positive-QTOF	splash10-01qi-9441100000-a6d0e4883434be1b28e4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 40V, Positive-QTOF	splash10-01q3-9310000000-ada9f3a1574fb847f764	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 10V, Negative-QTOF	splash10-0fi0-1011900000-90d3c38b7644ac441648	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 20V, Negative-QTOF	splash10-0r03-8314900000-42dd184b97c9bae80553	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 40V, Negative-QTOF	splash10-052f-9410000000-9bf98bf3366505e8f63a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 10V, Positive-QTOF	splash10-004i-0001900000-8a3dc2450e084366997b	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 20V, Positive-QTOF	splash10-004i-1216900000-1b2287b484fe5f8062ec	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 40V, Positive-QTOF	splash10-02t9-8900000000-aa098b12e4cbb705979e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 10V, Negative-QTOF	splash10-00di-0001900000-6db7580d9926f39b51c7	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 20V, Negative-QTOF	splash10-001l-3935500000-0aeb5fc4e7e95a1898f6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asn-Arg-Ala-Ile 40V, Negative-QTOF	splash10-000x-5931000000-9e6db1c35a59a21eca1a	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB098379

KNApSAcK ID

Not Available

Chemspider ID

16592444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22652485

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Asn-Arg-Ala-Ile (HMDB0304797)

MOL for HMDB0304797 (Asn-Arg-Ala-Ile)

3D MOL for HMDB0304797 (Asn-Arg-Ala-Ile)

3D SDF for HMDB0304797 (Asn-Arg-Ala-Ile)

3D-SDF for HMDB0304797 (Asn-Arg-Ala-Ile)

PDB for HMDB0304797 (Asn-Arg-Ala-Ile)

3D PDB for HMDB0304797 (Asn-Arg-Ala-Ile)

SMILES for HMDB0304797 (Asn-Arg-Ala-Ile)

INCHI for HMDB0304797 (Asn-Arg-Ala-Ile)

Structure for HMDB0304797 (Asn-Arg-Ala-Ile)

3D Structure for HMDB0304797 (Asn-Arg-Ala-Ile)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra