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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:29:09 UTC

Update Date

2021-09-26 23:13:54 UTC

HMDB ID

HMDB0257488

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sar-Arg-Val-Tyr-Val-His-Pro-Ala

Description

Sar-Arg-Val-Tyr-Val-His-Pro-Ala 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 Sar-Arg-Val-Tyr-Val-His-Pro-Ala. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sar-arg-val-tyr-val-his-pro-ala is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sar-Arg-Val-Tyr-Val-His-Pro-Ala 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


  Mrv1652309112120292D          

 65 67  0  0  0  0            999 V2000
    4.0676   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    3.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    1.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    3.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    4.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    4.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    4.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    1.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868    2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8489    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5069    1.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9510    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.2762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -1.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584   -1.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086   -2.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9284   -3.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    0.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 52 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

HMDB0257492
     RDKit          3D
Saralasin
130132  0  0  0  0  0  0  0  0999 V2000
   10.1374   -1.9395    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1451   -0.5790    1.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371   -0.0990    3.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191    0.8330    2.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    1.7662    3.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.6480    1.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927    1.2697    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    1.4022   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.1238   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080   -0.4473   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395   -1.7490   -1.6620 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0730   -2.2826   -1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2491   -3.6267   -2.1138 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2984   -1.5873   -1.4274 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    0.5092    0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    0.2174    1.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    0.1220   -0.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294   -0.6969   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -0.3571    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -0.2511    2.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -0.1791    0.2106 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    0.0116   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.7012   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    1.9937   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    2.9614   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326    4.0529   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    4.1603   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    5.2736    0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    3.2083   -0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828    2.1545   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -1.1575   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -1.6598   -1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5334   -0.6660    0.2956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -0.4919    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.2900    0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1036   -0.4776    1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5681    0.6236   -0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8125    1.2887   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3030    2.7030   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2006    3.7523   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0610    5.0292   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0008    5.7943   -0.6845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7063    5.0734    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420    3.8345    0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931    0.8157   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210    0.9899   -2.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9626    0.1675   -0.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1132   -0.1997    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5986    0.0158    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1894    0.3618   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1163   -0.2488   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3459   -1.7312   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5081   -2.1022   -1.6251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3981   -2.6150   -0.8784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166   -4.0228   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0923   -4.3080    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2433   -4.0890   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7592   -3.2206    0.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9949   -5.0562   -0.9829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.6356    1.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    1.9619    1.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    0.1337    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -2.1623   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6419   -2.7984   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -3.0036    0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1462   -2.4129    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4943   -2.2884    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7383   -2.4802    2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1212    0.0787    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098   -1.0372    3.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1513    0.2489    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700   -0.4519    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6982    2.3525    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    1.9385   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    2.0643   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300   -0.6777   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611    0.2781   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589   -0.5462   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083    0.3398   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3694   -4.1565   -2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758   -4.3308   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3552   -0.5936   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523   -2.0562   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    0.5076   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -0.6815   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    0.9092    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    0.7294    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    0.6886   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    0.0211   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    2.8103   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    4.8046    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    5.0700    1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    3.3452   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    1.4330   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -0.5277    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    0.4469   -0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989    0.7506   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181    1.3663    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    2.8365   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260    2.4858   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2671    5.2530   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5517    5.4271    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4969    3.0169    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8284   -1.2460    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5631    0.4152    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7308    0.8890    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9847   -0.8748    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1087   -0.2084   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2813    1.4313   -0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3054    0.0425   -2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3645   -2.4136   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5578   -4.6802   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7808   -3.7539    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9510   -5.3192    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1503   -3.7292    0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6419   -5.4734   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811    0.2938    2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    2.5280    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6310    2.4395    1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    2.5630    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3942    0.5496    2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538    0.6269    3.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -0.9524    2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   -1.9084    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053   -3.3215   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -3.5523   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739   -2.0706   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -2.6046    1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -3.1306    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698   -3.9968    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 22 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
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 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 38 45  1  0
 45 46  2  0
 45 47  1  0
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 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57 59  1  0
 34 60  1  0
 60 61  1  0
 60 62  1  0
 18 63  1  0
 63 64  1  0
 63 65  1  0
 30 24  1  0
 44 40  1  0
 51 47  1  0
  1 66  1  0
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  1 68  1  0
  2 69  1  0
  3 70  1  0
  3 71  1  0
  6 72  1  0
  7 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
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 10 78  1  0
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 18 85  1  0
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 25 90  1  0
 26 91  1  0
 28 92  1  0
 29 93  1  0
 30 94  1  0
 33 95  1  0
 34 96  1  0
 37 97  1  0
 38 98  1  0
 39 99  1  0
 39100  1  0
 41101  1  0
 43102  1  0
 44103  1  0
 48104  1  0
 48105  1  0
 49106  1  0
 49107  1  0
 50108  1  0
 50109  1  0
 51110  1  0
 54111  1  0
 55112  1  0
 56113  1  0
 56114  1  0
 56115  1  0
 59116  1  0
 60117  1  0
 61118  1  0
 61119  1  0
 61120  1  0
 62121  1  0
 62122  1  0
 62123  1  0
 63124  1  0
 64125  1  0
 64126  1  0
 64127  1  0
 65128  1  0
 65129  1  0
 65130  1  0
M  END


  Mrv1652309112120292D          

 65 67  0  0  0  0            999 V2000
    4.0676   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473    0.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    3.9334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033    1.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    3.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    4.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    4.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    4.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2236    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0130    0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    1.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5689    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4310    1.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889    1.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868    2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8489    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5069    1.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9510    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.2762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -0.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -1.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584   -1.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0086   -2.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9284   -3.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    0.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  4 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 52 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257488

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(=O)NC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)

> <INCHI_KEY>
PFGWGEPQIUAZME-UHFFFAOYSA-N

> <FORMULA>
C42H65N13O10

> <MOLECULAR_WEIGHT>
912.063

> <EXACT_MASS>
911.497735345

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
94.97986153229768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1-(2-{2-[2-(2-{5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}-3-(1H-imidazol-5-yl)propanoyl)pyrrolidin-2-yl]formamido}propanoic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-4.689107169086711

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.522462382834496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4140317235537734

> <JCHEM_PKA_STRONGEST_BASIC>
10.838318269678723

> <JCHEM_POLAR_SURFACE_AREA>
357.5499999999999

> <JCHEM_REFRACTIVITY>
234.8347000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1-(2-{2-[2-(2-{5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}-3-(3H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257492
     RDKit          3D
Saralasin
130132  0  0  0  0  0  0  0  0999 V2000
   10.1374   -1.9395    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1451   -0.5790    1.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371   -0.0990    3.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191    0.8330    2.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    1.7662    3.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.6480    1.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927    1.2697    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    1.4022   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.1238   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
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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       7.593  -3.426   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.585  -2.262   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.072  -2.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.089  -0.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.081   0.358   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.585   1.813   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       4.568   0.067   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.560   1.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.064   2.686   0.000  0.00  0.00           C+0
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HETATM   11  C   UNK     0       1.544   3.559   0.000  0.00  0.00           C+0
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HETATM   42  O   UNK     0      -8.529   4.114   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0     -10.138   1.986   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -11.366   2.915   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.175   4.444   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.785   2.316   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -14.013   3.245   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -12.975   0.788   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       8.601  -0.515   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       9.609  -1.680   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.105  -3.135   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.121  -1.389   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.130  -2.553   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.642  -2.262   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.650  -3.426   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      16.162  -3.135   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      17.170  -4.299   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      18.683  -4.008   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      16.666  -5.754   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      11.626   0.067   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      10.617   1.231   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       9.105   0.940   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      11.121   2.686   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      10.113   3.850   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      10.617   5.305   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   49                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13                                                            
CONECT   17    8   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
CONECT   34   27   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49    4   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   52   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

COMPND    HMDB0257488
HETATM    1  C1  UNL     1      -9.059   1.743  -3.970  1.00  0.00           C  
HETATM    2  N1  UNL     1     -10.229   0.865  -4.009  1.00  0.00           N  
HETATM    3  C2  UNL     1     -10.923   0.926  -2.721  1.00  0.00           C  
HETATM    4  C3  UNL     1     -10.125   0.263  -1.640  1.00  0.00           C  
HETATM    5  O1  UNL     1     -10.620   0.347  -0.489  1.00  0.00           O  
HETATM    6  N2  UNL     1      -8.943  -0.382  -1.930  1.00  0.00           N  
HETATM    7  C4  UNL     1      -8.023  -1.053  -1.048  1.00  0.00           C  
HETATM    8  C5  UNL     1      -8.119  -2.561  -1.159  1.00  0.00           C  
HETATM    9  C6  UNL     1      -9.455  -3.129  -0.795  1.00  0.00           C  
HETATM   10  C7  UNL     1      -9.840  -2.854   0.643  1.00  0.00           C  
HETATM   11  N3  UNL     1     -11.122  -3.437   0.889  1.00  0.00           N  
HETATM   12  C8  UNL     1     -12.206  -2.904   1.251  1.00  0.00           C  
HETATM   13  N4  UNL     1     -12.336  -1.489   1.497  1.00  0.00           N  
HETATM   14  N5  UNL     1     -13.328  -3.753   1.408  1.00  0.00           N  
HETATM   15  C9  UNL     1      -6.651  -0.693  -1.447  1.00  0.00           C  
HETATM   16  O2  UNL     1      -6.405   0.086  -2.420  1.00  0.00           O  
HETATM   17  N6  UNL     1      -5.555  -1.261  -0.693  1.00  0.00           N  
HETATM   18  C10 UNL     1      -4.195  -0.919  -1.099  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.229  -0.875   0.002  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.325  -1.759   0.896  1.00  0.00           O  
HETATM   21  N7  UNL     1      -2.194   0.088   0.137  1.00  0.00           N  
HETATM   22  C12 UNL     1      -1.257   0.041   1.257  1.00  0.00           C  
HETATM   23  C13 UNL     1      -1.733   0.977   2.358  1.00  0.00           C  
HETATM   24  C14 UNL     1      -1.848   2.376   1.936  1.00  0.00           C  
HETATM   25  C15 UNL     1      -0.793   3.242   2.092  1.00  0.00           C  
HETATM   26  C16 UNL     1      -0.848   4.567   1.695  1.00  0.00           C  
HETATM   27  C17 UNL     1      -2.023   5.032   1.114  1.00  0.00           C  
HETATM   28  O4  UNL     1      -2.138   6.360   0.694  1.00  0.00           O  
HETATM   29  C18 UNL     1      -3.066   4.147   0.968  1.00  0.00           C  
HETATM   30  C19 UNL     1      -3.008   2.848   1.359  1.00  0.00           C  
HETATM   31  C20 UNL     1       0.058   0.356   0.721  1.00  0.00           C  
HETATM   32  O5  UNL     1       0.067   1.303  -0.162  1.00  0.00           O  
HETATM   33  N8  UNL     1       1.296  -0.217   1.015  1.00  0.00           N  
HETATM   34  C21 UNL     1       2.503   0.274   0.320  1.00  0.00           C  
HETATM   35  C22 UNL     1       3.635   0.302   1.240  1.00  0.00           C  
HETATM   36  O6  UNL     1       3.436  -0.149   2.427  1.00  0.00           O  
HETATM   37  N9  UNL     1       4.920   0.780   0.944  1.00  0.00           N  
HETATM   38  C23 UNL     1       5.968   0.750   1.958  1.00  0.00           C  
HETATM   39  C24 UNL     1       6.222   2.135   2.406  1.00  0.00           C  
HETATM   40  C25 UNL     1       6.687   3.098   1.406  1.00  0.00           C  
HETATM   41  C26 UNL     1       7.090   3.028   0.116  1.00  0.00           C  
HETATM   42  N10 UNL     1       7.383   4.292  -0.299  1.00  0.00           N  
HETATM   43  C27 UNL     1       7.173   5.139   0.699  1.00  0.00           C  
HETATM   44  N11 UNL     1       6.753   4.431   1.732  1.00  0.00           N  
HETATM   45  C28 UNL     1       7.147  -0.017   1.481  1.00  0.00           C  
HETATM   46  O7  UNL     1       7.041  -0.414   0.269  1.00  0.00           O  
HETATM   47  N12 UNL     1       8.300  -0.329   2.181  1.00  0.00           N  
HETATM   48  C29 UNL     1       8.590  -0.023   3.622  1.00  0.00           C  
HETATM   49  C30 UNL     1       9.805   0.853   3.420  1.00  0.00           C  
HETATM   50  C31 UNL     1      10.543   0.108   2.291  1.00  0.00           C  
HETATM   51  C32 UNL     1       9.534  -0.945   1.814  1.00  0.00           C  
HETATM   52  C33 UNL     1       9.772  -1.445   0.488  1.00  0.00           C  
HETATM   53  O8  UNL     1       8.893  -1.807  -0.322  1.00  0.00           O  
HETATM   54  N13 UNL     1      11.127  -1.572  -0.036  1.00  0.00           N  
HETATM   55  C34 UNL     1      11.350  -2.066  -1.349  1.00  0.00           C  
HETATM   56  C35 UNL     1      12.197  -3.304  -1.269  1.00  0.00           C  
HETATM   57  C36 UNL     1      11.992  -1.026  -2.201  1.00  0.00           C  
HETATM   58  O9  UNL     1      12.233   0.094  -1.701  1.00  0.00           O  
HETATM   59  O10 UNL     1      12.286  -1.374  -3.514  1.00  0.00           O  
HETATM   60  C37 UNL     1       2.720  -0.640  -0.889  1.00  0.00           C  
HETATM   61  C38 UNL     1       2.931  -2.067  -0.527  1.00  0.00           C  
HETATM   62  C39 UNL     1       3.731  -0.072  -1.808  1.00  0.00           C  
HETATM   63  C40 UNL     1      -3.709  -1.960  -2.137  1.00  0.00           C  
HETATM   64  C41 UNL     1      -2.291  -1.604  -2.528  1.00  0.00           C  
HETATM   65  C42 UNL     1      -3.760  -3.352  -1.587  1.00  0.00           C  
HETATM   66  H1  UNL     1      -8.271   1.283  -4.582  1.00  0.00           H  
HETATM   67  H2  UNL     1      -9.310   2.746  -4.394  1.00  0.00           H  
HETATM   68  H3  UNL     1      -8.708   1.925  -2.943  1.00  0.00           H  
HETATM   69  H4  UNL     1     -10.876   1.261  -4.717  1.00  0.00           H  
HETATM   70  H5  UNL     1     -11.842   0.282  -2.856  1.00  0.00           H  
HETATM   71  H6  UNL     1     -11.158   1.961  -2.472  1.00  0.00           H  
HETATM   72  H7  UNL     1      -8.634  -0.425  -2.962  1.00  0.00           H  
HETATM   73  H8  UNL     1      -8.173  -0.820   0.005  1.00  0.00           H  
HETATM   74  H9  UNL     1      -7.295  -2.997  -0.587  1.00  0.00           H  
HETATM   75  H10 UNL     1      -7.947  -2.816  -2.236  1.00  0.00           H  
HETATM   76  H11 UNL     1      -9.374  -4.231  -0.872  1.00  0.00           H  
HETATM   77  H12 UNL     1     -10.244  -2.808  -1.497  1.00  0.00           H  
HETATM   78  H13 UNL     1      -9.849  -1.811   0.933  1.00  0.00           H  
HETATM   79  H14 UNL     1      -9.118  -3.401   1.331  1.00  0.00           H  
HETATM   80  H15 UNL     1     -13.173  -1.017   1.147  1.00  0.00           H  
HETATM   81  H16 UNL     1     -11.595  -1.001   2.007  1.00  0.00           H  
HETATM   82  H17 UNL     1     -13.499  -4.490   0.704  1.00  0.00           H  
HETATM   83  H18 UNL     1     -13.967  -3.649   2.208  1.00  0.00           H  
HETATM   84  H19 UNL     1      -5.724  -1.872   0.089  1.00  0.00           H  
HETATM   85  H20 UNL     1      -4.177   0.021  -1.674  1.00  0.00           H  
HETATM   86  H21 UNL     1      -2.119   0.828  -0.582  1.00  0.00           H  
HETATM   87  H22 UNL     1      -1.299  -0.964   1.683  1.00  0.00           H  
HETATM   88  H23 UNL     1      -2.696   0.651   2.747  1.00  0.00           H  
HETATM   89  H24 UNL     1      -0.976   0.881   3.179  1.00  0.00           H  
HETATM   90  H25 UNL     1       0.163   2.931   2.544  1.00  0.00           H  
HETATM   91  H26 UNL     1      -0.036   5.245   1.812  1.00  0.00           H  
HETATM   92  H27 UNL     1      -2.462   7.114   1.249  1.00  0.00           H  
HETATM   93  H28 UNL     1      -3.963   4.553   0.508  1.00  0.00           H  
HETATM   94  H29 UNL     1      -3.883   2.231   1.200  1.00  0.00           H  
HETATM   95  H30 UNL     1       1.379  -0.978   1.707  1.00  0.00           H  
HETATM   96  H31 UNL     1       2.247   1.253  -0.101  1.00  0.00           H  
HETATM   97  H32 UNL     1       5.136   1.156   0.015  1.00  0.00           H  
HETATM   98  H33 UNL     1       5.582   0.193   2.861  1.00  0.00           H  
HETATM   99  H34 UNL     1       6.866   2.231   3.289  1.00  0.00           H  
HETATM  100  H35 UNL     1       5.222   2.533   2.762  1.00  0.00           H  
HETATM  101  H36 UNL     1       7.180   2.146  -0.481  1.00  0.00           H  
HETATM  102  H37 UNL     1       7.304   6.220   0.710  1.00  0.00           H  
HETATM  103  H38 UNL     1       6.506   4.854   2.665  1.00  0.00           H  
HETATM  104  H39 UNL     1       8.946  -1.013   4.000  1.00  0.00           H  
HETATM  105  H40 UNL     1       7.764   0.379   4.153  1.00  0.00           H  
HETATM  106  H41 UNL     1       9.505   1.857   3.045  1.00  0.00           H  
HETATM  107  H42 UNL     1      10.428   0.910   4.338  1.00  0.00           H  
HETATM  108  H43 UNL     1      11.412  -0.379   2.779  1.00  0.00           H  
HETATM  109  H44 UNL     1      10.803   0.761   1.466  1.00  0.00           H  
HETATM  110  H45 UNL     1       9.656  -1.857   2.517  1.00  0.00           H  
HETATM  111  H46 UNL     1      11.897  -1.285   0.603  1.00  0.00           H  
HETATM  112  H47 UNL     1      10.362  -2.372  -1.787  1.00  0.00           H  
HETATM  113  H48 UNL     1      12.201  -3.782  -2.272  1.00  0.00           H  
HETATM  114  H49 UNL     1      11.754  -3.990  -0.506  1.00  0.00           H  
HETATM  115  H50 UNL     1      13.221  -2.962  -0.970  1.00  0.00           H  
HETATM  116  H51 UNL     1      12.453  -0.646  -4.175  1.00  0.00           H  
HETATM  117  H52 UNL     1       1.712  -0.590  -1.422  1.00  0.00           H  
HETATM  118  H53 UNL     1       3.966  -2.351  -0.854  1.00  0.00           H  
HETATM  119  H54 UNL     1       2.920  -2.251   0.567  1.00  0.00           H  
HETATM  120  H55 UNL     1       2.257  -2.761  -1.071  1.00  0.00           H  
HETATM  121  H56 UNL     1       4.767  -0.458  -1.685  1.00  0.00           H  
HETATM  122  H57 UNL     1       3.698   1.028  -1.851  1.00  0.00           H  
HETATM  123  H58 UNL     1       3.463  -0.396  -2.866  1.00  0.00           H  
HETATM  124  H59 UNL     1      -4.331  -1.870  -3.043  1.00  0.00           H  
HETATM  125  H60 UNL     1      -2.034  -2.005  -3.510  1.00  0.00           H  
HETATM  126  H61 UNL     1      -1.575  -1.961  -1.728  1.00  0.00           H  
HETATM  127  H62 UNL     1      -2.143  -0.496  -2.587  1.00  0.00           H  
HETATM  128  H63 UNL     1      -4.771  -3.571  -1.168  1.00  0.00           H  
HETATM  129  H64 UNL     1      -2.927  -3.558  -0.905  1.00  0.00           H  
HETATM  130  H65 UNL     1      -3.648  -4.040  -2.463  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69
CONECT    3    4   70   71
CONECT    4    5    5    6
CONECT    6    7   72
CONECT    7    8   15   73
CONECT    8    9   74   75
CONECT    9   10   76   77
CONECT   10   11   78   79
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   80   81
CONECT   14   82   83
CONECT   15   16   16   17
CONECT   17   18   84
CONECT   18   19   63   85
CONECT   19   20   20   21
CONECT   21   22   86
CONECT   22   23   31   87
CONECT   23   24   88   89
CONECT   24   25   25   30
CONECT   25   26   90
CONECT   26   27   27   91
CONECT   27   28   29
CONECT   28   92
CONECT   29   30   30   93
CONECT   30   94
CONECT   31   32   32   33
CONECT   33   34   95
CONECT   34   35   60   96
CONECT   35   36   36   37
CONECT   37   38   97
CONECT   38   39   45   98
CONECT   39   40   99  100
CONECT   40   41   41   44
CONECT   41   42  101
CONECT   42   43   43
CONECT   43   44  102
CONECT   44  103
CONECT   45   46   46   47
CONECT   47   48   51
CONECT   48   49  104  105
CONECT   49   50  106  107
CONECT   50   51  108  109
CONECT   51   52  110
CONECT   52   53   53   54
CONECT   54   55  111
CONECT   55   56   57  112
CONECT   56  113  114  115
CONECT   57   58   58   59
CONECT   59  116
CONECT   60   61   62  117
CONECT   61  118  119  120
CONECT   62  121  122  123
CONECT   63   64   65  124
CONECT   64  125  126  127
CONECT   65  128  129  130
END

HMDB0257492
     RDKit          3D
Saralasin
130132  0  0  0  0  0  0  0  0999 V2000
   10.1374   -1.9395    1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1451   -0.5790    1.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5371   -0.0990    3.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191    0.8330    2.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    1.7662    3.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.6480    1.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8927    1.2697    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1135    1.4022   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.1238   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080   -0.4473   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[(1-{2-[(2-{[2-({2-[(5-carbamimidamido-1-hydroxy-2-{[1-hydroxy-2-(methylamino)ethylidene]amino}pentylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-3-(1H-imidazol-5-yl)propanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}propanoate	HMDB

Chemical Formula

C₄₂H₆₅N₁₃O₁₀

Average Molecular Weight

912.063

Monoisotopic Molecular Weight

911.497735345

IUPAC Name

2-{[1-(2-{2-[2-(2-{5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}-3-(1H-imidazol-5-yl)propanoyl)pyrrolidin-2-yl]formamido}propanoic acid

Traditional Name

2-{[1-(2-{2-[2-(2-{5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido}-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido}-3-(3H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}propanoic acid

CAS Registry Number

Not Available

SMILES

CNCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(=O)NC(C)C(O)=O

InChI Identifier

InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)

InChI Key

PFGWGEPQIUAZME-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
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
Valine or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Amino acid
Azacycle
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Secondary amine
Organic 1,3-dipolar compound
Secondary aliphatic amine
Carboxylic acid
Carboximidamide
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Organopnictogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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 (HMDB: HMDB0257492)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.27	ALOGPS
logP	-4.7	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	357.55 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	234.83 m³·mol⁻¹	ChemAxon
Polarizability	94.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	291.713	30932474
DeepCCS	[M-H]-	290.06	30932474
DeepCCS	[M-2H]-	324.095	30932474
DeepCCS	[M+Na]+	297.87	30932474
AllCCS	[M+H]+	298.1	32859911
AllCCS	[M+H-H2O]+	298.5	32859911
AllCCS	[M+NH4]+	297.7	32859911
AllCCS	[M+Na]+	297.6	32859911
AllCCS	[M-H]-	286.1	32859911
AllCCS	[M+Na-2H]-	291.6	32859911
AllCCS	[M+HCOO]-	297.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.93 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8179 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.56 minutes	32390414

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

33739

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

36736

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 Sar-Arg-Val-Tyr-Val-His-Pro-Ala (HMDB0257488)

MOL for HMDB0257488 (Sar-Arg-Val-Tyr-Val-His-Pro-Ala)

3D MOL for HMDB0257488 (Sar-Arg-Val-Tyr-Val-His-Pro-Ala)

3D SDF for HMDB0257488 (Sar-Arg-Val-Tyr-Val-His-Pro-Ala)

3D-SDF for HMDB0257488 (Sar-Arg-Val-Tyr-Val-His-Pro-Ala)

PDB for HMDB0257488 (Sar-Arg-Val-Tyr-Val-His-Pro-Ala)

3D PDB for HMDB0257488 (Sar-Arg-Val-Tyr-Val-His-Pro-Ala)

SMILES for HMDB0257488 (Sar-Arg-Val-Tyr-Val-His-Pro-Ala)

INCHI for HMDB0257488 (Sar-Arg-Val-Tyr-Val-His-Pro-Ala)

Structure for HMDB0257488 (Sar-Arg-Val-Tyr-Val-His-Pro-Ala)

3D Structure for HMDB0257488 (Sar-Arg-Val-Tyr-Val-His-Pro-Ala)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices