Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:22:21 UTC

Update Date

2021-09-26 23:12:44 UTC

HMDB ID

HMDB0256789

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Proctolin

Description

Proctolin 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 a significant number of articles have been published on Proctolin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Proctolin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Proctolin 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


  Mrv1652309112119222D          

 46 47  0  0  0  0            999 V2000
   -2.1434   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -2.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -3.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -3.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -4.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -4.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -4.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.7309    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 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  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 38 46  1  0  0  0  0
M  END

HMDB0256789
     RDKit          3D
Proctolin
 94 95  0  0  0  0  0  0  0  0999 V2000
   -2.4043   -3.5969   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -2.6112   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -3.5020   -2.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.8358   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.9038    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -0.3325    0.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.4511   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    0.8939   -1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    0.7539    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -0.2235    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.5979    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -1.9427   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -3.2287   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -4.2171   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -5.5388   -0.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -3.9225    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.5933    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    1.8995    0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1159    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    4.1792    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    3.1590   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    4.3654   -1.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    3.4272    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    2.4897    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    1.0590    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    0.6740    0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998    0.9418   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542    1.9610    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3909    0.0804   -1.3201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.3742   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    0.3798   -1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.7065    0.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -1.1395    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -1.6476    2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3827   -2.2017    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -0.9062    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770    0.0123    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -0.6124    0.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410    1.3801    0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940    1.9186    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5288    3.2262    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    3.4879    2.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4646    4.2174    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4075    1.9536   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779    2.7844   -1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7144    2.4466   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -3.2630    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -4.5011   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -3.9663   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.0189   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -2.8482   -3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -4.1712   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -4.0393   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -1.0850   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -2.3970   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -1.7309    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -0.4890    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.1412   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.1598    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.1728    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -1.1341   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -3.4678   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -6.1184    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -4.6686    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -2.4147    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    2.3842    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    2.2877   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    5.0190   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    4.0770   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    3.5353   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030    4.4436    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    2.5329    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    2.8310    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.7278    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    0.5015    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5265    2.4893    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5004    2.2628   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9118   -0.7390   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2845    0.2723   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -0.1860    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -1.9162    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374   -2.4728    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.8194    2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4638   -2.3042    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -3.0292    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013   -1.3314   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    2.0613    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    1.1131    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859    5.1616    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6021    0.9393   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1694    2.3950   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    2.7154   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1408    3.8436   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1469    1.7405    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 44 46  1  0
 17 11  1  0
 36 32  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  6 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 12 61  1  0
 13 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 39 87  1  0
 40 88  1  0
 43 89  1  0
 44 90  1  0
 45 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  0
M  END


  Mrv1652309112119222D          

 46 47  0  0  0  0            999 V2000
   -2.1434   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -2.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -3.1921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -3.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433   -5.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -4.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -4.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -4.9329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -3.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    1.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    1.7309    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 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  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 38 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256789

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H48N8O8/c1-16(2)14-22(28(44)38-13-5-7-23(38)27(43)37-24(17(3)39)29(45)46)36-26(42)21(15-18-8-10-19(40)11-9-18)35-25(41)20(31)6-4-12-34-30(32)33/h8-11,16-17,20-24,39-40H,4-7,12-15,31H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,45,46)(H4,32,33,34)

> <INCHI_KEY>
KKUPPLMEDQDAJX-UHFFFAOYSA-N

> <FORMULA>
C30H48N8O8

> <MOLECULAR_WEIGHT>
648.762

> <EXACT_MASS>
648.359510538

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.21052081437965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanoyl]pyrrolidin-2-yl}formamido)-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.2300043919859847

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.501314026385401

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.290384646194742

> <JCHEM_PKA_STRONGEST_BASIC>
11.240734835716545

> <JCHEM_POLAR_SURFACE_AREA>
275.79

> <JCHEM_REFRACTIVITY>
166.745

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanoyl]pyrrolidin-2-yl}formamido)-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256789
     RDKit          3D
Proctolin
 94 95  0  0  0  0  0  0  0  0999 V2000
   -2.4043   -3.5969   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -2.6112   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -3.5020   -2.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.8358   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.9038    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -0.3325    0.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.4511   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    0.8939   -1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    0.7539    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -0.2235    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.5979    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -1.9427   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -3.2287   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -4.2171   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -5.5388   -0.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -3.9225    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.5933    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    1.8995    0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1159    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    4.1792    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    3.1590   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    4.3654   -1.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    3.4272    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    2.4897    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    1.0590    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    0.6740    0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998    0.9418   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542    1.9610    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3909    0.0804   -1.3201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.3742   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    0.3798   -1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.7065    0.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -1.1395    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -1.6476    2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3827   -2.2017    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -0.9062    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770    0.0123    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -0.6124    0.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410    1.3801    0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940    1.9186    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5288    3.2262    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    3.4879    2.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4646    4.2174    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4075    1.9536   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779    2.7844   -1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7144    2.4466   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -3.2630    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -4.5011   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -3.9663   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.0189   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -2.8482   -3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -4.1712   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -4.0393   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -1.0850   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -2.3970   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -1.7309    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -0.4890    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.1412   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.1598    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.1728    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -1.1341   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -3.4678   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -6.1184    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -4.6686    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -2.4147    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    2.3842    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    2.2877   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    5.0190   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    4.0770   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    3.5353   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030    4.4436    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    2.5329    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    2.8310    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.7278    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    0.5015    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5265    2.4893    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5004    2.2628   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9118   -0.7390   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2845    0.2723   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -0.1860    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -1.9162    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374   -2.4728    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.8194    2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4638   -2.3042    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -3.0292    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013   -1.3314   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    2.0613    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    1.1131    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859    5.1616    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6021    0.9393   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1694    2.3950   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    2.7154   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1408    3.8436   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1469    1.7405    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 44 46  1  0
 17 11  1  0
 36 32  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  6 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 12 61  1  0
 13 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 39 87  1  0
 40 88  1  0
 43 89  1  0
 44 90  1  0
 45 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  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      -4.001  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.771  -2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.461  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691  -2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.461  -3.437   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.151  -2.104   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.754  -0.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.219  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.219  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.754  -3.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.278  -4.814   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.228  -5.134   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       1.309  -5.959   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.833  -7.423   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.863  -8.568   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.387 -10.032   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.370  -8.248   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.674  -7.743   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.149  -9.208   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.704  -6.599   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -1.691   0.564   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.461   1.897   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001   1.897   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.691   3.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.461   4.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   4.565   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.771   3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.311   3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.081   4.565   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.311   5.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.771   5.898   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -8.621   4.565   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      -0.151   3.231   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.619   1.897   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.151   0.564   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.159   1.897   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.929   0.564   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.469   0.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.239  -0.770   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       4.469  -2.104   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       5.239  -3.437   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       6.779  -3.437   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       4.469  -4.771   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       2.929   3.231   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   26   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   38                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

COMPND    HMDB0256789
HETATM    1  C1  UNL     1      -2.404  -3.597  -0.687  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.799  -2.611  -1.646  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.203  -3.502  -2.774  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.726  -1.836  -1.073  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.170  -0.904   0.197  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.063  -0.333   0.471  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.018   0.451  -0.200  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.737   0.894  -1.334  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.357   0.754   0.359  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.838  -0.223   1.442  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.933  -1.598   0.916  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.891  -1.943  -0.019  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.012  -3.229  -0.481  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.161  -4.217  -0.001  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.249  -5.539  -0.453  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.207  -3.923   0.923  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.115  -2.593   1.366  1.00  0.00           C  
HETATM   18  N2  UNL     1       2.998   1.899   0.352  1.00  0.00           N  
HETATM   19  C15 UNL     1       3.672   3.116   0.350  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.502   4.179   0.958  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.896   3.159  -0.604  1.00  0.00           C  
HETATM   22  N3  UNL     1       4.760   4.365  -1.444  1.00  0.00           N  
HETATM   23  C17 UNL     1       6.135   3.427   0.200  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.436   2.490   1.270  1.00  0.00           C  
HETATM   25  C19 UNL     1       6.657   1.059   0.891  1.00  0.00           C  
HETATM   26  N4  UNL     1       7.653   0.674   0.045  1.00  0.00           N  
HETATM   27  C20 UNL     1       8.800   0.942  -0.301  1.00  0.00           C  
HETATM   28  N5  UNL     1       9.654   1.961   0.155  1.00  0.00           N  
HETATM   29  N6  UNL     1       9.391   0.080  -1.320  1.00  0.00           N  
HETATM   30  C21 UNL     1      -2.445  -0.374  -0.217  1.00  0.00           C  
HETATM   31  O4  UNL     1      -2.609   0.380  -1.210  1.00  0.00           O  
HETATM   32  N7  UNL     1      -3.665  -0.707   0.509  1.00  0.00           N  
HETATM   33  C22 UNL     1      -3.557  -1.140   1.922  1.00  0.00           C  
HETATM   34  C23 UNL     1      -4.914  -1.648   2.314  1.00  0.00           C  
HETATM   35  C24 UNL     1      -5.383  -2.202   0.958  1.00  0.00           C  
HETATM   36  C25 UNL     1      -4.992  -0.906   0.123  1.00  0.00           C  
HETATM   37  C26 UNL     1      -6.077   0.012   0.300  1.00  0.00           C  
HETATM   38  O5  UNL     1      -7.232  -0.612   0.576  1.00  0.00           O  
HETATM   39  N8  UNL     1      -6.241   1.380   0.267  1.00  0.00           N  
HETATM   40  C27 UNL     1      -7.594   1.919   0.563  1.00  0.00           C  
HETATM   41  C28 UNL     1      -7.529   3.226   1.230  1.00  0.00           C  
HETATM   42  O6  UNL     1      -6.609   3.488   2.044  1.00  0.00           O  
HETATM   43  O7  UNL     1      -8.465   4.217   0.990  1.00  0.00           O  
HETATM   44  C29 UNL     1      -8.407   1.954  -0.687  1.00  0.00           C  
HETATM   45  C30 UNL     1      -7.778   2.784  -1.786  1.00  0.00           C  
HETATM   46  O8  UNL     1      -9.714   2.447  -0.388  1.00  0.00           O  
HETATM   47  H1  UNL     1      -2.426  -3.263   0.328  1.00  0.00           H  
HETATM   48  H2  UNL     1      -1.695  -4.501  -0.693  1.00  0.00           H  
HETATM   49  H3  UNL     1      -3.396  -3.966  -1.067  1.00  0.00           H  
HETATM   50  H4  UNL     1      -2.589  -2.019  -2.182  1.00  0.00           H  
HETATM   51  H5  UNL     1      -0.774  -2.848  -3.565  1.00  0.00           H  
HETATM   52  H6  UNL     1      -1.968  -4.171  -3.171  1.00  0.00           H  
HETATM   53  H7  UNL     1      -0.324  -4.039  -2.311  1.00  0.00           H  
HETATM   54  H8  UNL     1      -0.327  -1.085  -1.777  1.00  0.00           H  
HETATM   55  H9  UNL     1       0.112  -2.397  -0.658  1.00  0.00           H  
HETATM   56  H10 UNL     1      -1.358  -1.731   0.963  1.00  0.00           H  
HETATM   57  H11 UNL     1       0.351  -0.489   1.550  1.00  0.00           H  
HETATM   58  H12 UNL     1       2.976   0.141  -0.571  1.00  0.00           H  
HETATM   59  H13 UNL     1       2.133  -0.160   2.286  1.00  0.00           H  
HETATM   60  H14 UNL     1       3.786   0.173   1.802  1.00  0.00           H  
HETATM   61  H15 UNL     1       4.535  -1.134  -0.366  1.00  0.00           H  
HETATM   62  H16 UNL     1       4.787  -3.468  -1.229  1.00  0.00           H  
HETATM   63  H17 UNL     1       3.876  -6.118   0.086  1.00  0.00           H  
HETATM   64  H18 UNL     1       1.538  -4.669   1.300  1.00  0.00           H  
HETATM   65  H19 UNL     1       1.352  -2.415   2.124  1.00  0.00           H  
HETATM   66  H20 UNL     1       2.176   2.384   1.348  1.00  0.00           H  
HETATM   67  H21 UNL     1       4.993   2.288  -1.203  1.00  0.00           H  
HETATM   68  H22 UNL     1       4.150   5.019  -0.961  1.00  0.00           H  
HETATM   69  H23 UNL     1       4.343   4.077  -2.335  1.00  0.00           H  
HETATM   70  H24 UNL     1       7.021   3.535  -0.474  1.00  0.00           H  
HETATM   71  H25 UNL     1       6.003   4.444   0.640  1.00  0.00           H  
HETATM   72  H26 UNL     1       5.623   2.533   2.051  1.00  0.00           H  
HETATM   73  H27 UNL     1       7.337   2.831   1.847  1.00  0.00           H  
HETATM   74  H28 UNL     1       5.633   0.728   0.471  1.00  0.00           H  
HETATM   75  H29 UNL     1       6.734   0.502   1.909  1.00  0.00           H  
HETATM   76  H30 UNL     1       9.527   2.489   1.061  1.00  0.00           H  
HETATM   77  H31 UNL     1      10.500   2.263  -0.390  1.00  0.00           H  
HETATM   78  H32 UNL     1       9.912  -0.739  -0.967  1.00  0.00           H  
HETATM   79  H33 UNL     1       9.285   0.272  -2.317  1.00  0.00           H  
HETATM   80  H34 UNL     1      -3.314  -0.186   2.475  1.00  0.00           H  
HETATM   81  H35 UNL     1      -2.845  -1.916   2.131  1.00  0.00           H  
HETATM   82  H36 UNL     1      -4.837  -2.473   3.050  1.00  0.00           H  
HETATM   83  H37 UNL     1      -5.587  -0.819   2.619  1.00  0.00           H  
HETATM   84  H38 UNL     1      -6.464  -2.304   0.941  1.00  0.00           H  
HETATM   85  H39 UNL     1      -4.770  -3.029   0.643  1.00  0.00           H  
HETATM   86  H40 UNL     1      -5.101  -1.331  -0.924  1.00  0.00           H  
HETATM   87  H41 UNL     1      -5.509   2.061   0.060  1.00  0.00           H  
HETATM   88  H42 UNL     1      -8.088   1.113   1.206  1.00  0.00           H  
HETATM   89  H43 UNL     1      -8.186   5.162   0.714  1.00  0.00           H  
HETATM   90  H44 UNL     1      -8.602   0.939  -1.102  1.00  0.00           H  
HETATM   91  H45 UNL     1      -8.169   2.395  -2.766  1.00  0.00           H  
HETATM   92  H46 UNL     1      -6.688   2.715  -1.729  1.00  0.00           H  
HETATM   93  H47 UNL     1      -8.141   3.844  -1.640  1.00  0.00           H  
HETATM   94  H48 UNL     1     -10.147   1.740   0.115  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    4   50
CONECT    3   51   52   53
CONECT    4    5   54   55
CONECT    5    6   30   56
CONECT    6    7   57
CONECT    7    8    8    9
CONECT    9   10   18   58
CONECT   10   11   59   60
CONECT   11   12   12   17
CONECT   12   13   61
CONECT   13   14   14   62
CONECT   14   15   16
CONECT   15   63
CONECT   16   17   17   64
CONECT   17   65
CONECT   18   19   66
CONECT   19   20   20   21
CONECT   21   22   23   67
CONECT   22   68   69
CONECT   23   24   70   71
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   27   27
CONECT   27   28   29
CONECT   28   76   77
CONECT   29   78   79
CONECT   30   31   31   32
CONECT   32   33   36
CONECT   33   34   80   81
CONECT   34   35   82   83
CONECT   35   36   84   85
CONECT   36   37   86
CONECT   37   38   38   39
CONECT   39   40   87
CONECT   40   41   44   88
CONECT   41   42   42   43
CONECT   43   89
CONECT   44   45   46   90
CONECT   45   91   92   93
CONECT   46   94
END

HMDB0256789
     RDKit          3D
Proctolin
 94 95  0  0  0  0  0  0  0  0999 V2000
   -2.4043   -3.5969   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7985   -2.6112   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -3.5020   -2.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.8358   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.9038    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -0.3325    0.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180    0.4511   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    0.8939   -1.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    0.7539    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -0.2235    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.5979    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -1.9427   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -3.2287   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -4.2171   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -5.5388   -0.4527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -3.9225    0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -2.5933    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    1.8995    0.3516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1159    0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    4.1792    0.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    3.1590   -0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    4.3654   -1.4444 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    3.4272    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    2.4897    1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    1.0590    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    0.6740    0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998    0.9418   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6542    1.9610    0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3909    0.0804   -1.3201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -0.3742   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    0.3798   -1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.7065    0.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -1.1395    1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9139   -1.6476    2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3827   -2.2017    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -0.9062    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770    0.0123    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2323   -0.6124    0.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410    1.3801    0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940    1.9186    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5288    3.2262    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    3.4879    2.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4646    4.2174    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4075    1.9536   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7779    2.7844   -1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7144    2.4466   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -3.2630    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6952   -4.5011   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -3.9663   -1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.0189   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -2.8482   -3.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684   -4.1712   -3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -4.0393   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -1.0850   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -2.3970   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -1.7309    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -0.4890    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    0.1412   -0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330   -0.1598    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864    0.1728    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -1.1341   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -3.4678   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -6.1184    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -4.6686    1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -2.4147    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    2.3842    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    2.2877   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    5.0190   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    4.0770   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    3.5353   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0030    4.4436    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    2.5329    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    2.8310    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.7278    0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    0.5015    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5265    2.4893    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5004    2.2628   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9118   -0.7390   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2845    0.2723   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135   -0.1860    2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -1.9162    2.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8374   -2.4728    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5866   -0.8194    2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4638   -2.3042    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -3.0292    0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013   -1.3314   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    2.0613    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    1.1131    1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859    5.1616    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6021    0.9393   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1694    2.3950   -2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877    2.7154   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1408    3.8436   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1469    1.7405    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
  5 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 44 46  1  0
 17 11  1  0
 36 32  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  6 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 12 61  1  0
 13 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 28 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 39 87  1  0
 40 88  1  0
 43 89  1  0
 44 90  1  0
 45 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[({1-[2-({2-[(2-amino-5-carbamimidamido-1-hydroxypentylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-4-methylpentanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-3-hydroxybutanoate	HMDB

Chemical Formula

C₃₀H₄₈N₈O₈

Average Molecular Weight

648.762

Monoisotopic Molecular Weight

648.359510538

IUPAC Name

2-({1-[2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanoyl]pyrrolidin-2-yl}formamido)-3-hydroxybutanoic acid

Traditional Name

2-({1-[2-(2-{2-amino-5-[(diaminomethylidene)amino]pentanamido}-3-(4-hydroxyphenyl)propanamido)-4-methylpentanoyl]pyrrolidin-2-yl}formamido)-3-hydroxybutanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H48N8O8/c1-16(2)14-22(28(44)38-13-5-7-23(38)27(43)37-24(17(3)39)29(45)46)36-26(42)21(15-18-8-10-19(40)11-9-18)35-25(41)20(31)6-4-12-34-30(32)33/h8-11,16-17,20-24,39-40H,4-7,12-15,31H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,45,46)(H4,32,33,34)

InChI Key

KKUPPLMEDQDAJX-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
Leucine or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Beta-hydroxy acid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Monocyclic benzene moiety
N-acyl-amine
Hydroxy acid
Benzenoid
Fatty amide
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid
Guanidine
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboximidamide
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Primary aliphatic amine
Alcohol
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 (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	-2	ALOGPS
logP	-3.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	11.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	275.79 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	166.74 m³·mol⁻¹	ChemAxon
Polarizability	68.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	246.93	30932474
DeepCCS	[M-H]-	244.63	30932474
DeepCCS	[M-2H]-	277.873	30932474
DeepCCS	[M+Na]+	252.671	30932474
AllCCS	[M+H]+	248.4	32859911
AllCCS	[M+H-H2O]+	247.9	32859911
AllCCS	[M+NH4]+	248.9	32859911
AllCCS	[M+Na]+	249.0	32859911
AllCCS	[M-H]-	235.5	32859911
AllCCS	[M+Na-2H]-	239.0	32859911
AllCCS	[M+HCOO]-	243.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Proctolin	CC(C)CC(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(C)O)C(O)=O	4964.2	Standard polar	33892256
Proctolin	CC(C)CC(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(C)O)C(O)=O	3789.8	Standard non polar	33892256
Proctolin	CC(C)CC(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C(C)O)C(O)=O	5668.5	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 - Proctolin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Proctolin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

10731546

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Proctolin

METLIN ID

Not Available

PubChem Compound

14213881

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 Proctolin (HMDB0256789)

MOL for HMDB0256789 (Proctolin)

3D MOL for HMDB0256789 (Proctolin)

3D SDF for HMDB0256789 (Proctolin)

3D-SDF for HMDB0256789 (Proctolin)

PDB for HMDB0256789 (Proctolin)

3D PDB for HMDB0256789 (Proctolin)

SMILES for HMDB0256789 (Proctolin)

INCHI for HMDB0256789 (Proctolin)

Structure for HMDB0256789 (Proctolin)

3D Structure for HMDB0256789 (Proctolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

NMR Spectra