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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:05:30 UTC

Update Date

2021-09-26 22:57:53 UTC

HMDB ID

HMDB0247938

Secondary Accession Numbers

None

Metabolite Identification

Common Name

AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR)

Description

AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR), also known as acf-(OP(D-cha)WR) or acphe(ornithine-pro-cyclohexylamine-TRP-arg), 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 AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR). This compound has been identified in human blood as reported by (PMID: 31557052 ). Acf-(opdchawr);acf-(opdchawr);acf-(op(d-cha)wr) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR) 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

  Mrv1652309112103052D          

 65 70  0  0  0  0            999 V2000
   -6.9134   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3613   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0288   -1.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -0.6115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2573   -2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0642   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3192   -2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1262   -3.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6782   -2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4233   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6163   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -1.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404   -0.2684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    1.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686    2.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    3.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    3.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    2.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    1.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -0.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -1.1516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774   -1.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -2.5493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968   -2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900   -1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -1.4946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744   -0.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1366   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494    1.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    3.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    4.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    4.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    5.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    6.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    6.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    6.9647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  5 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 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
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 16 40  1  0  0  0  0
 40 41  2  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 27 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 50 58  1  0  0  0  0
 23 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
M  END

HMDB0247938
     RDKit          3D
AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR)
130135  0  0  0  0  0  0  0  0999 V2000
    8.1975    0.8562    3.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5354    0.1941    2.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -1.0092    2.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857    0.8732    2.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    0.2659    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826    1.0200   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    1.0066   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2117   -0.0321   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5623   -0.0264   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3508    0.9890   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    2.0303   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4228    2.0177   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    0.1873    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    0.6042    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -0.3690    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -0.5119    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    0.4343   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    0.9730   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    2.4862   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    2.9615   -1.8268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    3.0895   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    3.4693   -3.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    2.8080   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    3.9144   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    5.1751   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    5.8950   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    6.2578   -2.8480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    7.4133   -3.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    8.3431   -1.9799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    7.7810   -4.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    1.5761   -1.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280    0.7452   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    0.4279   -1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.1265    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    1.0540    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    0.6445    2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    1.1426    3.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.5510    4.6135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053   -0.3263    4.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -1.1711    5.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025   -1.9780    5.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410   -1.9475    3.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923   -1.0955    2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -0.2806    3.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982   -1.1900    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -2.3959    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -3.2466    1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -2.8204    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -3.9906   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -3.5725   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -2.5011   -2.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -2.9279   -3.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -4.2366   -4.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -5.2781   -3.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -4.7806   -2.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -3.4612    1.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -3.7275    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -4.9342    2.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.8048    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -3.2471    2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -4.4701    2.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -4.3426    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -2.9379    0.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -1.8991   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -2.1605   -1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    0.5076    4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591    0.6674    4.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    1.9654    3.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    1.8631    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -0.7822    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    2.0590   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    0.4831   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842   -0.8189   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0392   -0.8161   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4045    0.9606   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466    2.8036    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    2.8118    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -0.7280   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.1730    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    1.2774   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.0872   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    0.6244    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    0.6263   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    2.8905   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    2.8980    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    3.2134   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    2.5710   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    4.0873   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    3.5463   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7674   -2.0348   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -4.4224   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4925   -1.6181   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262   -2.1507   -4.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6995   -4.1325   -5.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62130  1  0
M  END

  Mrv1652309112103052D          

 65 70  0  0  0  0            999 V2000
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    0.1366   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  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  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
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 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247938

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(CC1=CC=CC=C1)C(=O)NC1CCCNC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)

> <INCHI_KEY>
YOKBGCTZYPOSQM-UHFFFAOYSA-N

> <FORMULA>
C47H65N11O7

> <MOLECULAR_WEIGHT>
896.107

> <EXACT_MASS>
895.506843477

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
97.25904862558991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(cyclohexylmethyl)-9-{3-[(diaminomethylidene)amino]propyl}-6-[(1H-indol-3-yl)methyl]-1,4,7,10,16-pentaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-2-acetamido-3-phenylpropanamide

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
0.37328383120962133

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.490420633757347

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.53595098817451

> <JCHEM_PKA_STRONGEST_BASIC>
11.026178801016158

> <JCHEM_POLAR_SURFACE_AREA>
275.1

> <JCHEM_REFRACTIVITY>
242.76039999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(cyclohexylmethyl)-9-{3-[(diaminomethylidene)amino]propyl}-6-(1H-indol-3-ylmethyl)-1,4,7,10,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-2-acetamido-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247938
     RDKit          3D
AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR)
130135  0  0  0  0  0  0  0  0999 V2000
    8.1975    0.8562    3.9953 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                                  
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HETATM   32  N   UNK     0      -2.282  -2.150   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.758  -3.614   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.727  -4.759   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.264  -3.934   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.034  -5.268   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.540  -4.948   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.701  -3.416   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -5.295  -2.790   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -4.819  -1.325   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.312  -1.005   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.255  -2.974   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.761  -2.654   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.237  -1.189   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.744  -0.869   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.774  -2.013   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.298  -3.478   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.792  -3.798   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.652   2.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.128   4.029   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.223   5.275   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       1.128   6.521   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       2.593   6.045   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.926   6.815   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.260   6.045   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.260   4.505   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.926   3.735   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.593   4.505   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.963   7.462   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.457   7.783   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.019   9.247   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      -1.012  10.392   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      -0.536  11.856   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0       0.971  12.177   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      -1.566  13.001   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   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   59                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   49                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39   16   41                                                  
CONECT   41   40                                                            
CONECT   42   31   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   27   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   53   50                                                  
CONECT   59   23   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

COMPND    HMDB0247938
HETATM    1  C1  UNL     1       8.197   0.856   3.995  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.535   0.194   2.846  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.847  -1.009   2.596  1.00  0.00           O  
HETATM    4  N1  UNL     1       6.586   0.873   2.047  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.920   0.266   0.921  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.183   1.020  -0.370  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.652   1.007  -0.605  1.00  0.00           C  
HETATM    8  C6  UNL     1       8.212  -0.032  -1.335  1.00  0.00           C  
HETATM    9  C7  UNL     1       9.562  -0.026  -1.538  1.00  0.00           C  
HETATM   10  C8  UNL     1      10.351   0.989  -1.028  1.00  0.00           C  
HETATM   11  C9  UNL     1       9.783   2.030  -0.294  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.423   2.018  -0.094  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.448   0.187   1.102  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.913   0.604   2.138  1.00  0.00           O  
HETATM   15  N2  UNL     1       3.682  -0.369   0.074  1.00  0.00           N  
HETATM   16  C12 UNL     1       2.218  -0.512   0.119  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.704   0.434  -0.973  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.385   0.973  -0.471  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.348   2.486  -0.506  1.00  0.00           C  
HETATM   20  N3  UNL     1      -0.009   2.961  -1.827  1.00  0.00           N  
HETATM   21  C16 UNL     1      -1.377   3.090  -2.272  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.529   3.469  -3.457  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.550   2.808  -1.452  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.531   3.914  -1.394  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.042   5.175  -0.794  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.984   5.895  -1.536  1.00  0.00           C  
HETATM   27  N4  UNL     1      -2.550   6.258  -2.848  1.00  0.00           N  
HETATM   28  C21 UNL     1      -3.102   7.413  -3.031  1.00  0.00           C  
HETATM   29  N5  UNL     1      -3.170   8.343  -1.980  1.00  0.00           N  
HETATM   30  N6  UNL     1      -3.655   7.781  -4.283  1.00  0.00           N  
HETATM   31  N7  UNL     1      -3.191   1.576  -1.939  1.00  0.00           N  
HETATM   32  C22 UNL     1      -4.028   0.745  -1.216  1.00  0.00           C  
HETATM   33  O4  UNL     1      -5.177   0.428  -1.704  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.775   0.126   0.131  1.00  0.00           C  
HETATM   35  C24 UNL     1      -4.433   1.054   1.130  1.00  0.00           C  
HETATM   36  C25 UNL     1      -4.301   0.645   2.534  1.00  0.00           C  
HETATM   37  C26 UNL     1      -3.353   1.143   3.414  1.00  0.00           C  
HETATM   38  N8  UNL     1      -3.482   0.551   4.614  1.00  0.00           N  
HETATM   39  C27 UNL     1      -4.505  -0.326   4.521  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.038  -1.171   5.475  1.00  0.00           C  
HETATM   41  C29 UNL     1      -6.103  -1.978   5.140  1.00  0.00           C  
HETATM   42  C30 UNL     1      -6.641  -1.947   3.856  1.00  0.00           C  
HETATM   43  C31 UNL     1      -6.092  -1.096   2.920  1.00  0.00           C  
HETATM   44  C32 UNL     1      -5.030  -0.281   3.227  1.00  0.00           C  
HETATM   45  N9  UNL     1      -4.398  -1.190   0.160  1.00  0.00           N  
HETATM   46  C33 UNL     1      -3.800  -2.396   0.539  1.00  0.00           C  
HETATM   47  O5  UNL     1      -4.467  -3.247   1.188  1.00  0.00           O  
HETATM   48  C34 UNL     1      -2.386  -2.820   0.248  1.00  0.00           C  
HETATM   49  C35 UNL     1      -2.580  -3.991  -0.746  1.00  0.00           C  
HETATM   50  C36 UNL     1      -3.302  -3.572  -1.983  1.00  0.00           C  
HETATM   51  C37 UNL     1      -2.615  -2.501  -2.785  1.00  0.00           C  
HETATM   52  C38 UNL     1      -1.272  -2.928  -3.305  1.00  0.00           C  
HETATM   53  C39 UNL     1      -1.338  -4.237  -4.061  1.00  0.00           C  
HETATM   54  C40 UNL     1      -2.136  -5.278  -3.312  1.00  0.00           C  
HETATM   55  C41 UNL     1      -3.479  -4.781  -2.875  1.00  0.00           C  
HETATM   56  N10 UNL     1      -1.864  -3.461   1.434  1.00  0.00           N  
HETATM   57  C42 UNL     1      -0.530  -3.727   1.774  1.00  0.00           C  
HETATM   58  O6  UNL     1      -0.260  -4.934   2.137  1.00  0.00           O  
HETATM   59  C43 UNL     1       0.619  -2.805   1.776  1.00  0.00           C  
HETATM   60  C44 UNL     1       1.626  -3.247   2.874  1.00  0.00           C  
HETATM   61  C45 UNL     1       2.219  -4.470   2.177  1.00  0.00           C  
HETATM   62  C46 UNL     1       1.918  -4.343   0.709  1.00  0.00           C  
HETATM   63  N11 UNL     1       1.513  -2.938   0.643  1.00  0.00           N  
HETATM   64  C47 UNL     1       1.860  -1.899  -0.235  1.00  0.00           C  
HETATM   65  O7  UNL     1       1.876  -2.160  -1.487  1.00  0.00           O  
HETATM   66  H1  UNL     1       9.251   0.508   4.083  1.00  0.00           H  
HETATM   67  H2  UNL     1       7.659   0.667   4.936  1.00  0.00           H  
HETATM   68  H3  UNL     1       8.282   1.965   3.812  1.00  0.00           H  
HETATM   69  H4  UNL     1       6.360   1.863   2.286  1.00  0.00           H  
HETATM   70  H5  UNL     1       6.323  -0.782   0.836  1.00  0.00           H  
HETATM   71  H6  UNL     1       5.801   2.059  -0.288  1.00  0.00           H  
HETATM   72  H7  UNL     1       5.697   0.483  -1.206  1.00  0.00           H  
HETATM   73  H8  UNL     1       7.584  -0.819  -1.729  1.00  0.00           H  
HETATM   74  H9  UNL     1      10.039  -0.816  -2.100  1.00  0.00           H  
HETATM   75  H10 UNL     1      11.404   0.961  -1.207  1.00  0.00           H  
HETATM   76  H11 UNL     1      10.447   2.804   0.086  1.00  0.00           H  
HETATM   77  H12 UNL     1       7.976   2.812   0.468  1.00  0.00           H  
HETATM   78  H13 UNL     1       4.109  -0.728  -0.812  1.00  0.00           H  
HETATM   79  H14 UNL     1       1.898  -0.173   1.105  1.00  0.00           H  
HETATM   80  H15 UNL     1       2.393   1.277  -1.126  1.00  0.00           H  
HETATM   81  H16 UNL     1       1.594  -0.087  -1.947  1.00  0.00           H  
HETATM   82  H17 UNL     1       0.121   0.624   0.541  1.00  0.00           H  
HETATM   83  H18 UNL     1      -0.396   0.626  -1.178  1.00  0.00           H  
HETATM   84  H19 UNL     1       1.364   2.890  -0.221  1.00  0.00           H  
HETATM   85  H20 UNL     1      -0.329   2.898   0.259  1.00  0.00           H  
HETATM   86  H21 UNL     1       0.784   3.213  -2.460  1.00  0.00           H  
HETATM   87  H22 UNL     1      -2.213   2.571  -0.371  1.00  0.00           H  
HETATM   88  H23 UNL     1      -3.857   4.087  -2.481  1.00  0.00           H  
HETATM   89  H24 UNL     1      -4.441   3.546  -0.836  1.00  0.00           H  
HETATM   90  H25 UNL     1      -3.892   5.914  -0.657  1.00  0.00           H  
HETATM   91  H26 UNL     1      -2.699   5.022   0.276  1.00  0.00           H  
HETATM   92  H27 UNL     1      -1.797   6.900  -1.029  1.00  0.00           H  
HETATM   93  H28 UNL     1      -1.017   5.408  -1.609  1.00  0.00           H  
HETATM   94  H29 UNL     1      -2.564   9.208  -1.989  1.00  0.00           H  
HETATM   95  H30 UNL     1      -3.792   8.251  -1.158  1.00  0.00           H  
HETATM   96  H31 UNL     1      -4.418   8.478  -4.411  1.00  0.00           H  
HETATM   97  H32 UNL     1      -3.275   7.326  -5.140  1.00  0.00           H  
HETATM   98  H33 UNL     1      -2.983   1.333  -2.947  1.00  0.00           H  
HETATM   99  H34 UNL     1      -2.688   0.071   0.268  1.00  0.00           H  
HETATM  100  H35 UNL     1      -5.531   1.043   0.844  1.00  0.00           H  
HETATM  101  H36 UNL     1      -4.062   2.090   0.984  1.00  0.00           H  
HETATM  102  H37 UNL     1      -2.629   1.883   3.179  1.00  0.00           H  
HETATM  103  H38 UNL     1      -2.872   0.762   5.451  1.00  0.00           H  
HETATM  104  H39 UNL     1      -4.660  -1.236   6.484  1.00  0.00           H  
HETATM  105  H40 UNL     1      -6.505  -2.632   5.895  1.00  0.00           H  
HETATM  106  H41 UNL     1      -7.473  -2.591   3.629  1.00  0.00           H  
HETATM  107  H42 UNL     1      -6.544  -1.097   1.930  1.00  0.00           H  
HETATM  108  H43 UNL     1      -5.422  -1.155  -0.161  1.00  0.00           H  
HETATM  109  H44 UNL     1      -1.767  -2.035  -0.168  1.00  0.00           H  
HETATM  110  H45 UNL     1      -1.591  -4.422  -0.987  1.00  0.00           H  
HETATM  111  H46 UNL     1      -3.170  -4.782  -0.245  1.00  0.00           H  
HETATM  112  H47 UNL     1      -4.313  -3.158  -1.726  1.00  0.00           H  
HETATM  113  H48 UNL     1      -3.260  -2.323  -3.679  1.00  0.00           H  
HETATM  114  H49 UNL     1      -2.492  -1.618  -2.158  1.00  0.00           H  
HETATM  115  H50 UNL     1      -0.926  -2.151  -4.023  1.00  0.00           H  
HETATM  116  H51 UNL     1      -0.515  -2.969  -2.494  1.00  0.00           H  
HETATM  117  H52 UNL     1      -0.279  -4.617  -4.111  1.00  0.00           H  
HETATM  118  H53 UNL     1      -1.699  -4.132  -5.083  1.00  0.00           H  
HETATM  119  H54 UNL     1      -1.576  -5.761  -2.496  1.00  0.00           H  
HETATM  120  H55 UNL     1      -2.305  -6.113  -4.060  1.00  0.00           H  
HETATM  121  H56 UNL     1      -3.962  -5.586  -2.286  1.00  0.00           H  
HETATM  122  H57 UNL     1      -4.109  -4.559  -3.761  1.00  0.00           H  
HETATM  123  H58 UNL     1      -2.612  -3.774   2.133  1.00  0.00           H  
HETATM  124  H59 UNL     1       0.343  -1.755   1.978  1.00  0.00           H  
HETATM  125  H60 UNL     1       1.119  -3.483   3.805  1.00  0.00           H  
HETATM  126  H61 UNL     1       2.349  -2.442   3.014  1.00  0.00           H  
HETATM  127  H62 UNL     1       1.945  -5.417   2.636  1.00  0.00           H  
HETATM  128  H63 UNL     1       3.343  -4.393   2.274  1.00  0.00           H  
HETATM  129  H64 UNL     1       1.131  -5.013   0.331  1.00  0.00           H  
HETATM  130  H65 UNL     1       2.814  -4.568   0.091  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3    3    4
CONECT    4    5   69
CONECT    5    6   13   70
CONECT    6    7   71   72
CONECT    7    8    8   12
CONECT    8    9   73
CONECT    9   10   10   74
CONECT   10   11   75
CONECT   11   12   12   76
CONECT   12   77
CONECT   13   14   14   15
CONECT   15   16   78
CONECT   16   17   64   79
CONECT   17   18   80   81
CONECT   18   19   82   83
CONECT   19   20   84   85
CONECT   20   21   86
CONECT   21   22   22   23
CONECT   23   24   31   87
CONECT   24   25   88   89
CONECT   25   26   90   91
CONECT   26   27   92   93
CONECT   27   28   28
CONECT   28   29   30
CONECT   29   94   95
CONECT   30   96   97
CONECT   31   32   98
CONECT   32   33   33   34
CONECT   34   35   45   99
CONECT   35   36  100  101
CONECT   36   37   37   44
CONECT   37   38  102
CONECT   38   39  103
CONECT   39   40   40   44
CONECT   40   41  104
CONECT   41   42   42  105
CONECT   42   43  106
CONECT   43   44   44  107
CONECT   45   46  108
CONECT   46   47   47   48
CONECT   48   49   56  109
CONECT   49   50  110  111
CONECT   50   51   55  112
CONECT   51   52  113  114
CONECT   52   53  115  116
CONECT   53   54  117  118
CONECT   54   55  119  120
CONECT   55  121  122
CONECT   56   57  123
CONECT   57   58   58   59
CONECT   59   60   63  124
CONECT   60   61  125  126
CONECT   61   62  127  128
CONECT   62   63  129  130
CONECT   63   64
CONECT   64   65   65
END

HMDB0247938
     RDKit          3D
AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR)
130135  0  0  0  0  0  0  0  0999 V2000
    8.1975    0.8562    3.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5354    0.1941    2.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8465   -1.0092    2.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5857    0.8732    2.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    0.2659    0.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826    1.0200   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    1.0066   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2117   -0.0321   -1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5623   -0.0264   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3508    0.9890   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    2.0303   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4228    2.0177   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    0.1873    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    0.6042    2.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -0.3690    0.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -0.5119    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7038    0.4343   -0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    0.9730   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    2.4862   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    2.9615   -1.8268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773    3.0895   -2.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    3.4693   -3.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501    2.8080   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    3.9144   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417    5.1751   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    5.8950   -1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503    6.2578   -2.8480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    7.4133   -3.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    8.3431   -1.9799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    7.7810   -4.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908    1.5761   -1.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280    0.7452   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1765    0.4279   -1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749    0.1265    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4325    1.0540    1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    0.6445    2.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    1.1426    3.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.5510    4.6135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053   -0.3263    4.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -1.1711    5.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025   -1.9780    5.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6410   -1.9475    3.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923   -1.0955    2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0297   -0.2806    3.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982   -1.1900    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -2.3959    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667   -3.2466    1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -2.8204    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -3.9906   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -3.5725   -1.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -2.5011   -2.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -2.9279   -3.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -4.2366   -4.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -5.2781   -3.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -4.7806   -2.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -3.4612    1.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -3.7275    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -4.9342    2.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.8048    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -3.2471    2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -4.4701    2.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -4.3426    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -2.9379    0.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599   -1.8991   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -2.1605   -1.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    0.5076    4.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591    0.6674    4.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    1.9654    3.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    1.8631    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -0.7822    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    2.0590   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6973    0.4831   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842   -0.8189   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0392   -0.8161   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4045    0.9606   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466    2.8036    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9757    2.8118    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092   -0.7280   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.1730    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    1.2774   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.0872   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    0.6244    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    0.6263   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    2.8905   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    2.8980    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    3.2134   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    2.5710   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    4.0873   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    3.5463   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921    5.9141   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    5.0221    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973    6.8999   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    5.4076   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    9.2080   -1.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    8.2510   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185    8.4783   -4.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    7.3264   -5.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    1.3325   -2.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5052   -2.6321    5.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732   -2.5911    3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5444   -1.0970    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8136   -4.5675    0.0906 H   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
AcF-(OP(D-cha)WR)	HMDB
AcF-(opdchawr)	HMDB
AcPhe(ornithine-pro-cyclohexylamine-TRP-arg)	HMDB
PMX-53	HMDB
PMX53 CPD	HMDB

Chemical Formula

C₄₇H₆₅N₁₁O₇

Average Molecular Weight

896.107

Monoisotopic Molecular Weight

895.506843477

IUPAC Name

N-[3-(cyclohexylmethyl)-9-{3-[(diaminomethylidene)amino]propyl}-6-[(1H-indol-3-yl)methyl]-1,4,7,10,16-pentaoxo-icosahydropyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-2-acetamido-3-phenylpropanamide

Traditional Name

N-[3-(cyclohexylmethyl)-9-{3-[(diaminomethylidene)amino]propyl}-6-(1H-indol-3-ylmethyl)-1,4,7,10,16-pentaoxo-tetradecahydro-2H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclooctadecan-15-yl]-2-acetamido-3-phenylpropanamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CC1=CC=CC=C1)C(=O)NC1CCCNC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)

InChI Key

YOKBGCTZYPOSQM-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
Cyclic alpha peptide
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Amphetamine or derivatives
3-alkylindole
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Indole
Indole or derivatives
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Acetamide
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Carboximidamide
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.07	ALOGPS
logP	0.37	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.54	ChemAxon
pKa (Strongest Basic)	11.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	275.1 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	242.76 m³·mol⁻¹	ChemAxon
Polarizability	97.26 Å³	ChemAxon
Number of Rings	6	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-2H]-	319.06	30932474
DeepCCS	[M+Na]+	292.986	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR)	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC1CCCNC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C1=O	6791.0	Standard polar	33892256
AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR)	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC1CCCNC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C1=O	6024.5	Standard non polar	33892256
AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR)	CC(=O)NC(CC1=CC=CC=C1)C(=O)NC1CCCNC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C1=O	8426.1	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR) 10V, Positive-QTOF	splash10-0002-0300000090-bff1e86169d49cdc2c53	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR) 20V, Positive-QTOF	splash10-0007-3900001360-4570cbd0a198a18d8647	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR) 40V, Positive-QTOF	splash10-00sm-4900005310-89fca7ce7507304e4a09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR) 10V, Negative-QTOF	splash10-0006-0000000090-cddba68a6db766caa95f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR) 20V, Negative-QTOF	splash10-0a4l-3000000390-97c2b010b573ae22cc8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR) 40V, Negative-QTOF	splash10-0006-9200000210-cc5d0807c3ef3d4f76fa	2021-10-12	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

34979858

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23526550

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 AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR) (HMDB0247938)

MOL for HMDB0247938 (AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR))

3D MOL for HMDB0247938 (AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR))

3D SDF for HMDB0247938 (AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR))

3D-SDF for HMDB0247938 (AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR))

PDB for HMDB0247938 (AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR))

3D PDB for HMDB0247938 (AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR))

SMILES for HMDB0247938 (AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR))

INCHI for HMDB0247938 (AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR))

Structure for HMDB0247938 (AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR))

3D Structure for HMDB0247938 (AcF-(OPdChaWR);AcF-(OPdChaWR);AcF-(OP(D-Cha)WR))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra