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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:01:00 UTC

Update Date

2021-09-26 22:58:56 UTC

HMDB ID

HMDB0248588

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Argipressin (4-9)

Description

Argipressin (4-9) belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Argipressin (4-9). This compound has been identified in human blood as reported by (PMID: 31557052 ). Argipressin (4-9) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Argipressin (4-9) 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

  Mrv1652309112104012D          

 53 53  0  0  0  0            999 V2000
    3.4803    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    4.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083    4.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    5.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    4.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    2.6218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    1.9594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527   -0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    0.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    3.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    3.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    4.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474    4.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    5.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    2.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    2.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3452    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730   -0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8369    1.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865    0.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    6.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    6.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    7.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    7.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    8.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    8.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    9.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    8.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    9.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    9.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   10.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    7.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    7.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    8.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    8.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    9.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431   10.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    9.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 29 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END

HMDB0248588
     RDKit          3D
Argipressin (4-9)
102102  0  0  0  0  0  0  0  0999 V2000
    9.9101    4.6158   -2.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    4.3095   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    5.2449   -2.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249    2.9272   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.7840   -2.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    3.2820   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    2.5821   -0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    2.9400   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    3.3732   -1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    2.0826   -0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.7100    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.1453    1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    3.6453    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    4.2677    2.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    4.3861    0.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    0.2320   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -0.3903   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -0.4140    0.4801 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -1.8954    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -2.4918    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -4.2946    1.5758 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -4.8852    0.0935 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539   -5.0322    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -6.1796    1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163   -6.2902    2.4214 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -7.4732    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -8.4307    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -7.6307    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -2.0850   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -1.3585   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -2.9135    0.3839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -3.7801    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -3.7707    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -3.9074    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -2.9957   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.6137   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -0.6610    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -1.3402   -1.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    0.0801   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190    0.3016   -2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.5140   -3.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562    2.0533   -3.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9391    2.4524   -1.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9680    3.1801   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1866    3.5407   -0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8982    3.6265   -2.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591   -0.0070   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5617   -0.9756   -0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736    0.9773    0.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0873    0.9173    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374    2.0761    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0086    2.2543    3.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    2.9285    2.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5499    4.7420   -3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383    4.7278   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5887    2.2378   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918    2.5768   -3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.7059   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    3.2930   -3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    4.3770   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9622    3.2101    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020    1.9540   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    1.7000    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.1809   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.9540    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.6434    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    4.0286    3.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    4.9622    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.0312    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -2.1112   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -2.0846    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -2.1146    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081   -5.1203    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -4.0743    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -6.0103    2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -5.6341    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -6.0946    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -8.4780    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -3.3201    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -4.8205    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -2.7954    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -4.6079    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -4.9560    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -3.6165    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -3.3817   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -2.0932   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    0.6866   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.1030   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684   -0.6342   -3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    1.3670   -4.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    2.3413   -3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769    1.4313   -3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254    3.0138   -3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213    3.0564    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    4.3080    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8098    4.5422   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6888    2.9433   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    1.7829    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9462   -0.0060    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0606    0.8542    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8906    1.6524    4.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8098    2.9328    3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 16 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  2  0
 26 28  1  0
 19 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 44 46  1  0
 39 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 35 31  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 49 98  1  0
 50 99  1  0
 50100  1  0
 52101  1  0
 52102  1  0
M  END

  Mrv1652309112104012D          

 53 53  0  0  0  0            999 V2000
    3.4803    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7888    4.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083    4.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000    5.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    4.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    2.6218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    1.9594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527   -0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    0.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    3.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948    3.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    4.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474    4.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    5.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    2.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    2.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    2.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3452    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730   -0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8369    1.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8865    0.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    6.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    6.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    7.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    7.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    8.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    8.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    9.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    8.9735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152    9.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939    9.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585   10.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4134    7.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    7.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    8.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    8.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    9.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431   10.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    9.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 29 35  1  0  0  0  0
  3 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248588

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CSSCC(N)C(O)=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H49N13O10S2/c29-13(5-6-19(31)42)22(45)39-16(9-20(32)43)24(47)40-17(12-53-52-11-14(30)27(50)51)26(49)41-8-2-4-18(41)25(48)38-15(3-1-7-36-28(34)35)23(46)37-10-21(33)44/h13-18H,1-12,29-30H2,(H2,31,42)(H2,32,43)(H2,33,44)(H,37,46)(H,38,48)(H,39,45)(H,40,47)(H,50,51)(H4,34,35,36)

> <INCHI_KEY>
QLKCJPVQOVZUPP-UHFFFAOYSA-N

> <FORMULA>
C28H49N13O10S2

> <MOLECULAR_WEIGHT>
791.9

> <EXACT_MASS>
791.316677178

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
78.6861378763875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-({2-[2-(2-amino-4-carbamoylbutanamido)-3-carbamoylpropanamido]-3-[2-({1-[(carbamoylmethyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl}carbamoyl)pyrrolidin-1-yl]-3-oxopropyl}disulfanyl)propanoic acid

> <ALOGPS_LOGP>
-3.57

> <JCHEM_LOGP>
-10.489754453831258

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.637487919915927

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5524539403567497

> <JCHEM_PKA_STRONGEST_BASIC>
10.789394641277003

> <JCHEM_POLAR_SURFACE_AREA>
419.7199999999999

> <JCHEM_REFRACTIVITY>
189.97940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({2-[2-(2-amino-4-carbamoylbutanamido)-3-carbamoylpropanamido]-3-(2-{[1-(carbamoylmethylcarbamoyl)-4-[(diaminomethylidene)amino]butyl]carbamoyl}pyrrolidin-1-yl)-3-oxopropyl}disulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248588
     RDKit          3D
Argipressin (4-9)
102102  0  0  0  0  0  0  0  0999 V2000
    9.9101    4.6158   -2.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    4.3095   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    5.2449   -2.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249    2.9272   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.7840   -2.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    3.2820   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    2.5821   -0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    2.9400   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    3.3732   -1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    2.0826   -0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.7100    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.1453    1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    3.6453    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    4.2677    2.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    4.3861    0.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    0.2320   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -0.3903   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -0.4140    0.4801 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -1.8954    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -2.4918    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -4.2946    1.5758 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -4.8852    0.0935 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539   -5.0322    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -6.1796    1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163   -6.2902    2.4214 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -7.4732    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -8.4307    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -7.6307    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -2.0850   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -1.3585   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -2.9135    0.3839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -3.7801    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -3.7707    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -3.9074    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -2.9957   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.6137   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -0.6610    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -1.3402   -1.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    0.0801   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190    0.3016   -2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.5140   -3.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562    2.0533   -3.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9391    2.4524   -1.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9680    3.1801   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1866    3.5407   -0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8982    3.6265   -2.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591   -0.0070   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5617   -0.9756   -0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736    0.9773    0.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0873    0.9173    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374    2.0761    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0086    2.2543    3.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    2.9285    2.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5499    4.7420   -3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383    4.7278   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5887    2.2378   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918    2.5768   -3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.7059   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    3.2930   -3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    4.3770   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9622    3.2101    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020    1.9540   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    1.7000    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.1809   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.9540    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.6434    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    4.0286    3.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    4.9622    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.0312    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -2.1112   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -2.0846    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -2.1146    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081   -5.1203    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -4.0743    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -6.0103    2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -5.6341    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -6.0946    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -8.4780    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -3.3201    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -4.8205    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -2.7954    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -4.6079    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -4.9560    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -3.6165    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -3.3817   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -2.0932   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    0.6866   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.1030   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684   -0.6342   -3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    1.3670   -4.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    2.3413   -3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769    1.4313   -3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254    3.0138   -3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213    3.0564    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    4.3080    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8098    4.5422   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6888    2.9433   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    1.7829    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9462   -0.0060    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0606    0.8542    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8906    1.6524    4.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8098    2.9328    3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 16 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  2  0
 26 28  1  0
 19 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 44 46  1  0
 39 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 35 31  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 49 98  1  0
 50 99  1  0
 50100  1  0
 52101  1  0
 52102  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       6.497   8.641   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.673  10.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.183  10.475   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       8.939   9.134   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.897   8.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.469   8.957   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.387  10.194   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.081   7.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.163   6.307   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      10.775   4.894   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       9.857   3.657   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      10.469   2.244   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.551   1.008   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.163  -0.405   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.693  -0.582   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.245  -1.642   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       8.021   1.184   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      12.611   7.367   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      13.223   5.954   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.305   4.717   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.752   5.777   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.670   7.014   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.058   8.427   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.529   8.604   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      15.976   9.664   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      15.364   4.364   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      16.894   4.187   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.812   5.424   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.506   2.774   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.036   2.598   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.648   1.184   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.178   1.008   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.790  -0.405   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      22.096   2.244   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      16.588   1.538   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.823  11.876   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.357  12.021   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       7.931  13.131   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       8.572  14.531   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.679  15.786   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.146  15.641   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.254  16.896   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       3.721  16.751   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.828  18.006   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       1.295  17.860   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       3.469  19.406   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      10.105  14.676   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.997  13.421   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      10.746  16.077   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      12.279  16.222   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.920  17.622   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.027  18.877   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      14.453  17.768   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18    8   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29                                                            
CONECT   36    3   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

COMPND    HMDB0248588
HETATM    1  N1  UNL     1       9.910   4.616  -2.376  1.00  0.00           N  
HETATM    2  C1  UNL     1       8.541   4.309  -2.494  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.712   5.245  -2.513  1.00  0.00           O  
HETATM    4  C2  UNL     1       8.025   2.927  -2.597  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.555   2.784  -2.456  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.035   3.282  -1.123  1.00  0.00           C  
HETATM    7  N2  UNL     1       6.632   2.582  -0.011  1.00  0.00           N  
HETATM    8  C5  UNL     1       4.553   2.940  -1.094  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.739   3.373  -1.924  1.00  0.00           O  
HETATM   10  N3  UNL     1       4.102   2.083  -0.058  1.00  0.00           N  
HETATM   11  C6  UNL     1       2.727   1.710   0.058  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.118   2.145   1.375  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.224   3.645   1.490  1.00  0.00           C  
HETATM   14  N4  UNL     1       3.246   4.268   2.257  1.00  0.00           N  
HETATM   15  O3  UNL     1       1.396   4.386   0.897  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.585   0.232  -0.069  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.483  -0.390  -0.675  1.00  0.00           O  
HETATM   18  N5  UNL     1       1.490  -0.414   0.480  1.00  0.00           N  
HETATM   19  C10 UNL     1       1.357  -1.895   0.356  1.00  0.00           C  
HETATM   20  C11 UNL     1       1.875  -2.492   1.611  1.00  0.00           C  
HETATM   21  S1  UNL     1       1.923  -4.295   1.576  1.00  0.00           S  
HETATM   22  S2  UNL     1       3.318  -4.885   0.094  1.00  0.00           S  
HETATM   23  C12 UNL     1       4.954  -5.032   0.846  1.00  0.00           C  
HETATM   24  C13 UNL     1       4.993  -6.180   1.824  1.00  0.00           C  
HETATM   25  N6  UNL     1       6.316  -6.290   2.421  1.00  0.00           N  
HETATM   26  C14 UNL     1       4.654  -7.473   1.186  1.00  0.00           C  
HETATM   27  O5  UNL     1       5.458  -8.431   1.228  1.00  0.00           O  
HETATM   28  O6  UNL     1       3.432  -7.631   0.534  1.00  0.00           O  
HETATM   29  C15 UNL     1       0.013  -2.085  -0.103  1.00  0.00           C  
HETATM   30  O7  UNL     1      -0.299  -1.358  -1.149  1.00  0.00           O  
HETATM   31  N7  UNL     1      -1.034  -2.913   0.384  1.00  0.00           N  
HETATM   32  C16 UNL     1      -1.107  -3.780   1.524  1.00  0.00           C  
HETATM   33  C17 UNL     1      -2.630  -3.771   1.854  1.00  0.00           C  
HETATM   34  C18 UNL     1      -3.194  -3.907   0.443  1.00  0.00           C  
HETATM   35  C19 UNL     1      -2.330  -2.996  -0.324  1.00  0.00           C  
HETATM   36  C20 UNL     1      -2.890  -1.614  -0.389  1.00  0.00           C  
HETATM   37  O8  UNL     1      -2.327  -0.661   0.194  1.00  0.00           O  
HETATM   38  N8  UNL     1      -4.070  -1.340  -1.110  1.00  0.00           N  
HETATM   39  C21 UNL     1      -4.614   0.080  -1.170  1.00  0.00           C  
HETATM   40  C22 UNL     1      -4.819   0.302  -2.604  1.00  0.00           C  
HETATM   41  C23 UNL     1      -5.314   1.514  -3.230  1.00  0.00           C  
HETATM   42  C24 UNL     1      -6.656   2.053  -3.015  1.00  0.00           C  
HETATM   43  N9  UNL     1      -6.939   2.452  -1.689  1.00  0.00           N  
HETATM   44  C25 UNL     1      -7.968   3.180  -1.376  1.00  0.00           C  
HETATM   45  N10 UNL     1      -8.187   3.541  -0.033  1.00  0.00           N  
HETATM   46  N11 UNL     1      -8.898   3.627  -2.369  1.00  0.00           N  
HETATM   47  C26 UNL     1      -5.759  -0.007  -0.266  1.00  0.00           C  
HETATM   48  O9  UNL     1      -6.562  -0.976  -0.363  1.00  0.00           O  
HETATM   49  N12 UNL     1      -5.974   0.977   0.730  1.00  0.00           N  
HETATM   50  C27 UNL     1      -7.087   0.917   1.661  1.00  0.00           C  
HETATM   51  C28 UNL     1      -7.037   2.076   2.606  1.00  0.00           C  
HETATM   52  N13 UNL     1      -8.009   2.254   3.616  1.00  0.00           N  
HETATM   53  O10 UNL     1      -6.117   2.928   2.519  1.00  0.00           O  
HETATM   54  H1  UNL     1      10.550   4.742  -3.189  1.00  0.00           H  
HETATM   55  H2  UNL     1      10.338   4.728  -1.433  1.00  0.00           H  
HETATM   56  H3  UNL     1       8.589   2.238  -1.922  1.00  0.00           H  
HETATM   57  H4  UNL     1       8.292   2.577  -3.637  1.00  0.00           H  
HETATM   58  H5  UNL     1       6.300   1.706  -2.510  1.00  0.00           H  
HETATM   59  H6  UNL     1       6.013   3.293  -3.266  1.00  0.00           H  
HETATM   60  H7  UNL     1       6.068   4.377  -1.058  1.00  0.00           H  
HETATM   61  H8  UNL     1       6.962   3.210   0.748  1.00  0.00           H  
HETATM   62  H9  UNL     1       7.402   1.954  -0.305  1.00  0.00           H  
HETATM   63  H10 UNL     1       4.774   1.700   0.654  1.00  0.00           H  
HETATM   64  H11 UNL     1       2.119   2.181  -0.746  1.00  0.00           H  
HETATM   65  H12 UNL     1       1.027   1.954   1.411  1.00  0.00           H  
HETATM   66  H13 UNL     1       2.581   1.643   2.232  1.00  0.00           H  
HETATM   67  H14 UNL     1       3.379   4.029   3.266  1.00  0.00           H  
HETATM   68  H15 UNL     1       3.840   4.962   1.757  1.00  0.00           H  
HETATM   69  H16 UNL     1       0.721   0.031   0.998  1.00  0.00           H  
HETATM   70  H17 UNL     1       2.126  -2.111  -0.486  1.00  0.00           H  
HETATM   71  H18 UNL     1       1.375  -2.085   2.520  1.00  0.00           H  
HETATM   72  H19 UNL     1       2.947  -2.115   1.737  1.00  0.00           H  
HETATM   73  H20 UNL     1       5.708  -5.120   0.054  1.00  0.00           H  
HETATM   74  H21 UNL     1       5.113  -4.074   1.413  1.00  0.00           H  
HETATM   75  H22 UNL     1       4.226  -6.010   2.635  1.00  0.00           H  
HETATM   76  H23 UNL     1       6.992  -5.634   1.992  1.00  0.00           H  
HETATM   77  H24 UNL     1       6.273  -6.095   3.442  1.00  0.00           H  
HETATM   78  H25 UNL     1       2.878  -8.478   0.727  1.00  0.00           H  
HETATM   79  H26 UNL     1      -0.622  -3.320   2.383  1.00  0.00           H  
HETATM   80  H27 UNL     1      -0.809  -4.820   1.353  1.00  0.00           H  
HETATM   81  H28 UNL     1      -2.919  -2.795   2.248  1.00  0.00           H  
HETATM   82  H29 UNL     1      -2.855  -4.608   2.508  1.00  0.00           H  
HETATM   83  H30 UNL     1      -3.063  -4.956   0.117  1.00  0.00           H  
HETATM   84  H31 UNL     1      -4.277  -3.617   0.430  1.00  0.00           H  
HETATM   85  H32 UNL     1      -2.116  -3.382  -1.349  1.00  0.00           H  
HETATM   86  H33 UNL     1      -4.570  -2.093  -1.602  1.00  0.00           H  
HETATM   87  H34 UNL     1      -3.803   0.687  -0.744  1.00  0.00           H  
HETATM   88  H35 UNL     1      -3.781   0.103  -3.088  1.00  0.00           H  
HETATM   89  H36 UNL     1      -5.368  -0.634  -3.026  1.00  0.00           H  
HETATM   90  H37 UNL     1      -5.156   1.367  -4.366  1.00  0.00           H  
HETATM   91  H38 UNL     1      -4.543   2.341  -3.047  1.00  0.00           H  
HETATM   92  H39 UNL     1      -7.477   1.431  -3.471  1.00  0.00           H  
HETATM   93  H40 UNL     1      -6.725   3.014  -3.641  1.00  0.00           H  
HETATM   94  H41 UNL     1      -8.921   3.056   0.565  1.00  0.00           H  
HETATM   95  H42 UNL     1      -7.602   4.308   0.370  1.00  0.00           H  
HETATM   96  H43 UNL     1      -8.810   4.542  -2.866  1.00  0.00           H  
HETATM   97  H44 UNL     1      -9.689   2.943  -2.555  1.00  0.00           H  
HETATM   98  H45 UNL     1      -5.323   1.783   0.818  1.00  0.00           H  
HETATM   99  H46 UNL     1      -6.946  -0.006   2.271  1.00  0.00           H  
HETATM  100  H47 UNL     1      -8.061   0.854   1.185  1.00  0.00           H  
HETATM  101  H48 UNL     1      -7.891   1.652   4.483  1.00  0.00           H  
HETATM  102  H49 UNL     1      -8.810   2.933   3.546  1.00  0.00           H  
CONECT    1    2   54   55
CONECT    2    3    3    4
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7    8   60
CONECT    7   61   62
CONECT    8    9    9   10
CONECT   10   11   63
CONECT   11   12   16   64
CONECT   12   13   65   66
CONECT   13   14   15   15
CONECT   14   67   68
CONECT   16   17   17   18
CONECT   18   19   69
CONECT   19   20   29   70
CONECT   20   21   71   72
CONECT   21   22
CONECT   22   23
CONECT   23   24   73   74
CONECT   24   25   26   75
CONECT   25   76   77
CONECT   26   27   27   28
CONECT   28   78
CONECT   29   30   30   31
CONECT   31   32   35
CONECT   32   33   79   80
CONECT   33   34   81   82
CONECT   34   35   83   84
CONECT   35   36   85
CONECT   36   37   37   38
CONECT   38   39   86
CONECT   39   40   47   87
CONECT   40   41   88   89
CONECT   41   42   90   91
CONECT   42   43   92   93
CONECT   43   44   44
CONECT   44   45   46
CONECT   45   94   95
CONECT   46   96   97
CONECT   47   48   48   49
CONECT   49   50   98
CONECT   50   51   99  100
CONECT   51   52   53   53
CONECT   52  101  102
END

HMDB0248588
     RDKit          3D
Argipressin (4-9)
102102  0  0  0  0  0  0  0  0999 V2000
    9.9101    4.6158   -2.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    4.3095   -2.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7119    5.2449   -2.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249    2.9272   -2.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.7840   -2.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    3.2820   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    2.5821   -0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531    2.9400   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    3.3732   -1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    2.0826   -0.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.7100    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.1453    1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    3.6453    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463    4.2677    2.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    4.3861    0.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    0.2320   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -0.3903   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -0.4140    0.4801 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -1.8954    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749   -2.4918    1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -4.2946    1.5758 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -4.8852    0.0935 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539   -5.0322    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -6.1796    1.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163   -6.2902    2.4214 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -7.4732    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -8.4307    1.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -7.6307    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -2.0850   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2989   -1.3585   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338   -2.9135    0.3839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -3.7801    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -3.7707    1.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -3.9074    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -2.9957   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.6137   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -0.6610    0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -1.3402   -1.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    0.0801   -1.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8190    0.3016   -2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.5140   -3.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6562    2.0533   -3.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9391    2.4524   -1.6890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9680    3.1801   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1866    3.5407   -0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8982    3.6265   -2.3688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7591   -0.0070   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5617   -0.9756   -0.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9736    0.9773    0.7297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0873    0.9173    1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0374    2.0761    2.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0086    2.2543    3.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    2.9285    2.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5499    4.7420   -3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3383    4.7278   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5887    2.2378   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918    2.5768   -3.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    1.7059   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134    3.2930   -3.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    4.3770   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9622    3.2101    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4020    1.9540   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    1.7000    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.1809   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272    1.9540    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.6434    2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790    4.0286    3.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    4.9622    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205    0.0312    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259   -2.1112   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -2.0846    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -2.1146    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081   -5.1203    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -4.0743    1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -6.0103    2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9924   -5.6341    1.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -6.0946    3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -8.4780    0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220   -3.3201    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -4.8205    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -2.7954    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -4.6079    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625   -4.9560    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774   -3.6165    0.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -3.3817   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5704   -2.0932   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    0.6866   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.1030   -3.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684   -0.6342   -3.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1558    1.3670   -4.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428    2.3413   -3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4769    1.4313   -3.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7254    3.0138   -3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9213    3.0564    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6022    4.3080    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8098    4.5422   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6888    2.9433   -2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3230    1.7829    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9462   -0.0060    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0606    0.8542    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8906    1.6524    4.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8098    2.9328    3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 16 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  2  0
 26 28  1  0
 19 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  3
 44 45  1  0
 44 46  1  0
 39 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 35 31  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 38 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 45 94  1  0
 45 95  1  0
 46 96  1  0
 46 97  1  0
 49 98  1  0
 50 99  1  0
 50100  1  0
 52101  1  0
 52102  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₉N₁₃O₁₀S₂

Average Molecular Weight

791.9

Monoisotopic Molecular Weight

791.316677178

IUPAC Name

2-amino-3-({2-[2-(2-amino-4-carbamoylbutanamido)-3-carbamoylpropanamido]-3-[2-({1-[(carbamoylmethyl)carbamoyl]-4-[(diaminomethylidene)amino]butyl}carbamoyl)pyrrolidin-1-yl]-3-oxopropyl}disulfanyl)propanoic acid

Traditional Name

2-amino-3-({2-[2-(2-amino-4-carbamoylbutanamido)-3-carbamoylpropanamido]-3-(2-{[1-(carbamoylmethylcarbamoyl)-4-[(diaminomethylidene)amino]butyl]carbamoyl}pyrrolidin-1-yl)-3-oxopropyl}disulfanyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CSSCC(N)C(O)=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C28H49N13O10S2/c29-13(5-6-19(31)42)22(45)39-16(9-20(32)43)24(47)40-17(12-53-52-11-14(30)27(50)51)26(49)41-8-2-4-18(41)25(48)38-15(3-1-7-36-28(34)35)23(46)37-10-21(33)44/h13-18H,1-12,29-30H2,(H2,31,42)(H2,32,43)(H2,33,44)(H,37,46)(H,38,48)(H,39,45)(H,40,47)(H,50,51)(H4,34,35,36)

InChI Key

QLKCJPVQOVZUPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid
Amino acid or derivatives
Carboxamide group
Dialkyldisulfide
Guanidine
Organic disulfide
Carboximidic acid
Carboximidic acid derivative
Azacycle
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carboximidamide
Imine
Amine
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Primary amine
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	-3.6	ALOGPS
logP	-10	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.55	ChemAxon
pKa (Strongest Basic)	10.79	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	419.72 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	189.98 m³·mol⁻¹	ChemAxon
Polarizability	78.69 Å³	ChemAxon
Number of Rings	1	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]+	266.286	30932474
DeepCCS	[M-H]-	264.411	30932474
DeepCCS	[M-2H]-	297.649	30932474
DeepCCS	[M+Na]+	272.026	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Argipressin (4-9)	NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CSSCC(N)C(O)=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O	5382.0	Standard polar	33892256
Argipressin (4-9)	NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CSSCC(N)C(O)=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O	5369.3	Standard non polar	33892256
Argipressin (4-9)	NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CSSCC(N)C(O)=O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O	8091.0	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 - Argipressin (4-9) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argipressin (4-9) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argipressin (4-9) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argipressin (4-9) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argipressin (4-9) GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argipressin (4-9) GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argipressin (4-9) GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argipressin (4-9) GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argipressin (4-9) GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argipressin (4-9) GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Argipressin (4-9) GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-03	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 - Argipressin (4-9) 10V, Positive-QTOF	splash10-002f-0000000900-b94f6b96d7da1eb2f038	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argipressin (4-9) 20V, Positive-QTOF	splash10-05j0-3100105900-750b67c5169f856032bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argipressin (4-9) 40V, Positive-QTOF	splash10-0ab9-9000000000-75669d4244f27717c2b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argipressin (4-9) 10V, Negative-QTOF	splash10-0006-4400008900-2300a461b2ad053539e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argipressin (4-9) 20V, Negative-QTOF	splash10-0udi-0000139000-d44687aa138615ac0c78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Argipressin (4-9) 40V, Negative-QTOF	splash10-0006-9400053000-dd70e1ab1e66d9050f0a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

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

Not Available

METLIN ID

Not Available

PubChem Compound

78169840

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 Argipressin (4-9) (HMDB0248588)

MOL for HMDB0248588 (Argipressin (4-9))

3D MOL for HMDB0248588 (Argipressin (4-9))

3D SDF for HMDB0248588 (Argipressin (4-9))

3D-SDF for HMDB0248588 (Argipressin (4-9))

PDB for HMDB0248588 (Argipressin (4-9))

3D PDB for HMDB0248588 (Argipressin (4-9))

SMILES for HMDB0248588 (Argipressin (4-9))

INCHI for HMDB0248588 (Argipressin (4-9))

Structure for HMDB0248588 (Argipressin (4-9))

3D Structure for HMDB0248588 (Argipressin (4-9))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra