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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:45:02 UTC

HMDB ID

HMDB0001038

Secondary Accession Numbers

HMDB01038

Metabolite Identification

Common Name

Angiotensin IV

Description

Angiotensin IV is one of the N-terminal angiotensin degradation products of angiotensin II. Angiotensin IV (AngIV) mediates important physiologic functions in the central nervous system, including blood flow regulation, processes underlying to learning and memory, and presents anticonvulsant activity. The presence of AngIV-specific binding sites has been identified in various mammalian tissues, including blood vessels, heart, kidney, and brain. Besides the presence of AngIV binding sites in the cardiovascular system, the major AngIV synthesizing enzymes aminopeptidase N (APN) and aminopeptidase B (APB) are also expressed in different cell types of this system. AngIV activates several protein kinases, including phosphatidylinositol 3 kinase, PI-dependent kinase-1, extracellular signal-related kinases (ERK), protein kinase B-α/Akt, and p70 ribosomal S6 kinase. AngIV could contribute to vascular damage, increasing the production of monocyte chemoattractant protein-1, the main chemokine involved in monocyte recruitment, and up-regulates the expression of the adhesion molecule intercellular adhesion molecule-1 that is involved in the attachment and transmigration of circulating cells into the damaged tissue. (PMID: 17210474 ).

Structure

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

  Mrv0541 02231218532D          

 56 59  0  0  1  0            999 V2000
   15.3577   -8.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751   -7.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0722  -11.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9301  -12.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4204   -5.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8620   -7.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6445  -13.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011  -17.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7867   -8.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7867  -10.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4313   -6.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011  -12.5930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8896  -10.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9301  -14.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7500   -9.1261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3590  -15.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8730   -8.0601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6798   -7.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0922   -8.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5403   -9.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0722   -9.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0722  -10.1181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2597   -7.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3577  -10.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011  -11.7681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2155  -11.3556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7867  -11.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8182   -6.1491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2155  -10.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6432  -10.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9301  -11.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9897   -5.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2155  -13.8307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2155  -13.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9301  -10.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0335   -6.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569   -9.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011  -14.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3766   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374   -9.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3590  -14.2431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6445  -13.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0735  -13.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011  -15.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5482   -3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5920   -5.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7880  -14.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0735  -13.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2155  -15.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7867  -15.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9350   -3.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9789   -4.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1504   -3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2155  -16.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7867  -16.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011  -16.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 23  2  0  0  0  0
  3 27  2  0  0  0  0
  4 34  2  0  0  0  0
  5 36  1  0  0  0  0
  6 36  2  0  0  0  0
  7 42  2  0  0  0  0
  8 56  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 22 10  1  1  0  0  0
 10 27  1  0  0  0  0
 11 23  1  0  0  0  0
 28 11  1  6  0  0  0
 25 12  1  6  0  0  0
 12 34  1  0  0  0  0
 13 30  1  0  0  0  0
 13 40  1  0  0  0  0
 33 14  1  1  0  0  0
 14 42  1  0  0  0  0
 15 37  1  0  0  0  0
 15 40  2  0  0  0  0
 41 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 23  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  6  0  0  0
 28 32  1  0  0  0  0
 28 36  1  0  0  0  0
 29 35  1  0  0  0  0
 30 37  2  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 38 44  1  0  0  0  0
 39 45  2  0  0  0  0
 39 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 49  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  1  0  0  0  0
 46 52  2  0  0  0  0
 49 54  1  0  0  0  0
 50 55  2  0  0  0  0
 51 53  2  0  0  0  0
 52 53  1  0  0  0  0
 54 56  2  0  0  0  0
 55 56  1  0  0  0  0
M  END

HMDB0001038
     RDKit          3D
Angiotensin IV
110113  0  0  0  0  0  0  0  0999 V2000
   -2.3428    1.2288   -4.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.7957   -2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -0.6454   -2.3918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1956   -1.5263   -3.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.1013   -0.9506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2285   -0.7877   -0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.8745   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380   -1.2965   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -0.4149    1.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1350   -1.5428    1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -2.6084    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -2.6034    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -3.6318    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -4.6798    2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -5.7223    3.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -4.7039    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -3.6694    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.4940    0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711    1.8691    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433    2.2866    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1695    2.9169    0.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8081    4.2111    0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858    3.1266   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998    4.2433   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4497    1.8627   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -0.7779   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -0.2834    0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.9423   -0.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -0.5830   -0.2551 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5781    0.6373    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.8349   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    2.5801   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    3.6235   -1.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    3.5501   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    2.4571   -0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -1.7332    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -2.9033   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -1.8511    0.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -3.2413    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -3.0653    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -1.7806    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -0.9515    1.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1918    0.0114    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.0789   -0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    0.9075    1.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    1.8905    0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4531    1.4249   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391    0.3566   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478    0.7615   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6909   -0.2060   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4341   -1.5450   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622   -1.9407   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776   -0.9774   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    3.1850    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    3.3639    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    4.2211   -0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.0828   -4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    0.5841   -4.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    2.2898   -4.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.0473   -2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    1.4600   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -0.8663   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.8627   -4.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -2.4877   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -1.0248   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -2.2360   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -0.3691    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    0.1458    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7169   -1.1538    2.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089   -1.9816    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.8088    4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -3.6318    4.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -5.7712    4.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -5.5233    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769   -3.7278    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2031    0.0667   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2210    2.6721    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    3.9521    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    4.5964    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432    3.3754   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2934    5.1329   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5177    3.9126   -2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5646    4.6244   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6473    1.1112   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7148    2.1730   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3656    1.4753   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.3649   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -0.1523   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    0.5067    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.8148    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    2.3256   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    4.2469   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    2.2101    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -3.5442    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -3.9123    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826   -2.9371    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975   -3.9107    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644   -1.2851    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9483    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -0.3764    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    0.8366    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    2.0871    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    2.3359   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50106  1  0
 51107  1  0
 52108  1  0
 53109  1  0
 56110  1  0
M  END

  Mrv0541 02231218532D          

 56 59  0  0  1  0            999 V2000
   15.3577   -8.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751   -7.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0722  -11.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9301  -12.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8620   -7.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6445  -13.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011  -17.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7867   -8.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 28 32  1  0  0  0  0
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 29 35  1  0  0  0  0
 30 37  2  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
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 39 45  2  0  0  0  0
 39 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 49  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  1  0  0  0  0
 46 52  2  0  0  0  0
 49 54  1  0  0  0  0
 50 55  2  0  0  0  0
 51 53  2  0  0  0  0
 52 53  1  0  0  0  0
 54 56  2  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001038

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)/t24-,29-,30-,31-,32-,33-,34-/m0/s1

> <INCHI_KEY>
QSBGWDDCOJYQGY-KOQODJNWSA-N

> <FORMULA>
C40H54N8O8

> <MOLECULAR_WEIGHT>
774.9056

> <EXACT_MASS>
774.406460744

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
81.13193807505662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.6921219201329083

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.52384351018906

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5964944947655932

> <JCHEM_PKA_STRONGEST_BASIC>
8.206121079719193

> <JCHEM_POLAR_SURFACE_AREA>
248.94000000000003

> <JCHEM_REFRACTIVITY>
206.04619999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001038
     RDKit          3D
Angiotensin IV
110113  0  0  0  0  0  0  0  0999 V2000
   -2.3428    1.2288   -4.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.7957   -2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -0.6454   -2.3918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1956   -1.5263   -3.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.1013   -0.9506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2285   -0.7877   -0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.8745   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380   -1.2965   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -0.4149    1.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1350   -1.5428    1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -2.6084    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -2.6034    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -3.6318    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -4.6798    2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -5.7223    3.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -4.7039    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -3.6694    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.4940    0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711    1.8691    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433    2.2866    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1695    2.9169    0.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8081    4.2111    0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858    3.1266   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998    4.2433   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4497    1.8627   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -0.7779   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -0.2834    0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.9423   -0.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -0.5830   -0.2551 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5781    0.6373    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.8349   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    2.5801   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    3.6235   -1.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    3.5501   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    2.4571   -0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -1.7332    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -2.9033   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -1.8511    0.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -3.2413    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -3.0653    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -1.7806    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -0.9515    1.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1918    0.0114    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.0789   -0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    0.9075    1.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    1.8905    0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4531    1.4249   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391    0.3566   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478    0.7615   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6909   -0.2060   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4341   -1.5450   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622   -1.9407   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776   -0.9774   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    3.1850    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    3.3639    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5177    3.9126   -2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7148    2.1730   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3244   -0.1523   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4885    4.2469   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    2.2101    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -3.5442    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -3.9123    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826   -2.9371    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975   -3.9107    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644   -1.2851    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8036    2.0871    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7154    0.1205    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2140   -2.2893   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      28.668 -16.577   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      28.887 -14.491   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      30.001 -21.967   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      35.336 -23.507   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.918 -10.924   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.742 -13.461   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      36.670 -24.277   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      32.669 -32.747   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      31.335 -16.577   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      31.335 -19.657   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      30.672 -12.509   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      32.669 -23.507   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      25.927 -19.514   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      35.336 -26.587   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      25.667 -17.035   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      38.004 -28.127   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      31.496 -15.046   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.002 -14.725   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.772 -16.059   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.742 -17.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.001 -17.347   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.001 -18.887   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.352 -14.015   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.668 -19.657   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.669 -21.967   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.002 -21.197   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.335 -21.197   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.527 -11.478   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.002 -19.657   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.334 -18.887   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      35.336 -21.967   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.847  -9.972   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.002 -25.817   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.002 -24.277   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.336 -18.887   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.063 -11.954   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.173 -17.356   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.669 -26.587   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.703  -8.942   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.897 -18.369   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      38.004 -26.587   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.670 -25.817   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.337 -25.817   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.669 -28.127   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.023  -7.435   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.238  -9.417   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.671 -26.587   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      39.337 -24.277   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.002 -28.897   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.335 -28.897   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.879  -6.405   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.094  -8.387   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.414  -6.881   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      34.002 -30.437   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.335 -30.437   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.669 -31.207   0.000  0.00  0.00           C+0
CONECT    1   21                                                            
CONECT    2   23                                                            
CONECT    3   27                                                            
CONECT    4   34                                                            
CONECT    5   36                                                            
CONECT    6   36                                                            
CONECT    7   42                                                            
CONECT    8   56                                                            
CONECT    9   17   20   21                                                  
CONECT   10   22   27                                                       
CONECT   11   23   28                                                       
CONECT   12   25   34                                                       
CONECT   13   30   40                                                       
CONECT   14   33   42                                                       
CONECT   15   37   40                                                       
CONECT   16   41                                                            
CONECT   17    9   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    9   19                                                       
CONECT   21    1    9   22                                                  
CONECT   22   10   21   24                                                  
CONECT   23    2   11   17                                                  
CONECT   24   22   30                                                       
CONECT   25   12   26   27                                                  
CONECT   26   25   29   31                                                  
CONECT   27    3   10   25                                                  
CONECT   28   11   32   36                                                  
CONECT   29   26   35                                                       
CONECT   30   13   24   37                                                  
CONECT   31   26                                                            
CONECT   32   28   39                                                       
CONECT   33   14   34   38                                                  
CONECT   34    4   12   33                                                  
CONECT   35   29                                                            
CONECT   36    5    6   28                                                  
CONECT   37   15   30                                                       
CONECT   38   33   44                                                       
CONECT   39   32   45   46                                                  
CONECT   40   13   15                                                       
CONECT   41   16   42   43                                                  
CONECT   42    7   14   41                                                  
CONECT   43   41   47   48                                                  
CONECT   44   38   49   50                                                  
CONECT   45   39   51                                                       
CONECT   46   39   52                                                       
CONECT   47   43                                                            
CONECT   48   43                                                            
CONECT   49   44   54                                                       
CONECT   50   44   55                                                       
CONECT   51   45   53                                                       
CONECT   52   46   53                                                       
CONECT   53   51   52                                                       
CONECT   54   49   56                                                       
CONECT   55   50   56                                                       
CONECT   56    8   54   55                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

COMPND    HMDB0001038
HETATM    1  C1  UNL     1      -2.343   1.229  -4.055  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.506   0.796  -2.592  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.288  -0.645  -2.392  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.196  -1.526  -3.155  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.148  -1.101  -0.951  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.228  -0.788  -0.093  1.00  0.00           N  
HETATM    7  C6  UNL     1      -4.595  -0.875  -0.143  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.238  -1.297  -1.104  1.00  0.00           O  
HETATM    9  C7  UNL     1      -5.394  -0.415   1.059  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.135  -1.543   1.698  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.240  -2.608   2.165  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.684  -2.603   3.414  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.855  -3.632   3.857  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.605  -4.680   2.978  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.778  -5.722   3.400  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.149  -4.704   1.725  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.968  -3.669   1.314  1.00  0.00           C  
HETATM   18  N2  UNL     1      -6.428   0.494   0.496  1.00  0.00           N  
HETATM   19  C15 UNL     1      -6.271   1.869   0.706  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.243   2.287   1.376  1.00  0.00           O  
HETATM   21  C16 UNL     1      -7.170   2.917   0.238  1.00  0.00           C  
HETATM   22  N3  UNL     1      -6.808   4.211   0.851  1.00  0.00           N  
HETATM   23  C17 UNL     1      -6.986   3.127  -1.272  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.900   4.243  -1.747  1.00  0.00           C  
HETATM   25  C19 UNL     1      -7.450   1.863  -1.986  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.862  -0.778  -0.337  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.935  -0.283   0.850  1.00  0.00           O  
HETATM   28  N4  UNL     1       0.396  -0.942  -0.893  1.00  0.00           N  
HETATM   29  C21 UNL     1       1.648  -0.583  -0.255  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.578   0.637   0.631  1.00  0.00           C  
HETATM   31  C23 UNL     1       1.200   1.835  -0.160  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.152   2.580  -0.884  1.00  0.00           C  
HETATM   33  N5  UNL     1       1.552   3.623  -1.476  1.00  0.00           N  
HETATM   34  C25 UNL     1       0.257   3.550  -1.143  1.00  0.00           C  
HETATM   35  N6  UNL     1       0.056   2.457  -0.340  1.00  0.00           N  
HETATM   36  C26 UNL     1       2.376  -1.733   0.235  1.00  0.00           C  
HETATM   37  O5  UNL     1       1.795  -2.903  -0.013  1.00  0.00           O  
HETATM   38  N7  UNL     1       3.601  -1.851   0.933  1.00  0.00           N  
HETATM   39  C27 UNL     1       4.077  -3.241   1.254  1.00  0.00           C  
HETATM   40  C28 UNL     1       5.581  -3.065   1.250  1.00  0.00           C  
HETATM   41  C29 UNL     1       5.678  -1.781   2.032  1.00  0.00           C  
HETATM   42  C30 UNL     1       4.545  -0.952   1.473  1.00  0.00           C  
HETATM   43  C31 UNL     1       5.192   0.011   0.537  1.00  0.00           C  
HETATM   44  O6  UNL     1       4.955   0.079  -0.691  1.00  0.00           O  
HETATM   45  N8  UNL     1       6.136   0.907   1.097  1.00  0.00           N  
HETATM   46  C32 UNL     1       6.851   1.891   0.380  1.00  0.00           C  
HETATM   47  C33 UNL     1       7.453   1.425  -0.919  1.00  0.00           C  
HETATM   48  C34 UNL     1       8.439   0.357  -0.664  1.00  0.00           C  
HETATM   49  C35 UNL     1       9.748   0.762  -0.355  1.00  0.00           C  
HETATM   50  C36 UNL     1      10.691  -0.206  -0.141  1.00  0.00           C  
HETATM   51  C37 UNL     1      10.434  -1.545  -0.211  1.00  0.00           C  
HETATM   52  C38 UNL     1       9.162  -1.941  -0.509  1.00  0.00           C  
HETATM   53  C39 UNL     1       8.178  -0.977  -0.733  1.00  0.00           C  
HETATM   54  C40 UNL     1       6.162   3.185   0.266  1.00  0.00           C  
HETATM   55  O7  UNL     1       5.049   3.364   0.774  1.00  0.00           O  
HETATM   56  O8  UNL     1       6.785   4.221  -0.427  1.00  0.00           O  
HETATM   57  H1  UNL     1      -1.301   1.083  -4.382  1.00  0.00           H  
HETATM   58  H2  UNL     1      -2.967   0.584  -4.717  1.00  0.00           H  
HETATM   59  H3  UNL     1      -2.643   2.290  -4.170  1.00  0.00           H  
HETATM   60  H4  UNL     1      -3.595   1.047  -2.376  1.00  0.00           H  
HETATM   61  H5  UNL     1      -1.950   1.460  -1.934  1.00  0.00           H  
HETATM   62  H6  UNL     1      -1.233  -0.866  -2.804  1.00  0.00           H  
HETATM   63  H7  UNL     1      -2.671  -1.863  -4.118  1.00  0.00           H  
HETATM   64  H8  UNL     1      -3.425  -2.488  -2.635  1.00  0.00           H  
HETATM   65  H9  UNL     1      -4.105  -1.025  -3.559  1.00  0.00           H  
HETATM   66  H10 UNL     1      -2.204  -2.236  -1.085  1.00  0.00           H  
HETATM   67  H11 UNL     1      -2.853  -0.369   0.866  1.00  0.00           H  
HETATM   68  H12 UNL     1      -4.749   0.146   1.709  1.00  0.00           H  
HETATM   69  H13 UNL     1      -6.717  -1.154   2.577  1.00  0.00           H  
HETATM   70  H14 UNL     1      -6.909  -1.982   1.021  1.00  0.00           H  
HETATM   71  H15 UNL     1      -4.863  -1.809   4.107  1.00  0.00           H  
HETATM   72  H16 UNL     1      -3.423  -3.632   4.832  1.00  0.00           H  
HETATM   73  H17 UNL     1      -2.344  -5.771   4.298  1.00  0.00           H  
HETATM   74  H18 UNL     1      -3.959  -5.523   1.033  1.00  0.00           H  
HETATM   75  H19 UNL     1      -5.377  -3.728   0.333  1.00  0.00           H  
HETATM   76  H20 UNL     1      -7.203   0.067  -0.007  1.00  0.00           H  
HETATM   77  H21 UNL     1      -8.221   2.672   0.453  1.00  0.00           H  
HETATM   78  H22 UNL     1      -6.431   3.952   1.797  1.00  0.00           H  
HETATM   79  H23 UNL     1      -6.018   4.596   0.283  1.00  0.00           H  
HETATM   80  H24 UNL     1      -5.943   3.375  -1.466  1.00  0.00           H  
HETATM   81  H25 UNL     1      -7.293   5.133  -2.071  1.00  0.00           H  
HETATM   82  H26 UNL     1      -8.518   3.913  -2.588  1.00  0.00           H  
HETATM   83  H27 UNL     1      -8.565   4.624  -0.948  1.00  0.00           H  
HETATM   84  H28 UNL     1      -6.647   1.111  -2.046  1.00  0.00           H  
HETATM   85  H29 UNL     1      -7.715   2.173  -3.041  1.00  0.00           H  
HETATM   86  H30 UNL     1      -8.366   1.475  -1.503  1.00  0.00           H  
HETATM   87  H31 UNL     1       0.472  -1.365  -1.844  1.00  0.00           H  
HETATM   88  H32 UNL     1       2.324  -0.152  -1.119  1.00  0.00           H  
HETATM   89  H33 UNL     1       0.998   0.507   1.553  1.00  0.00           H  
HETATM   90  H34 UNL     1       2.631   0.815   1.013  1.00  0.00           H  
HETATM   91  H35 UNL     1       3.195   2.326  -0.937  1.00  0.00           H  
HETATM   92  H36 UNL     1      -0.489   4.247  -1.465  1.00  0.00           H  
HETATM   93  H37 UNL     1      -0.897   2.210   0.052  1.00  0.00           H  
HETATM   94  H38 UNL     1       3.745  -3.544   2.246  1.00  0.00           H  
HETATM   95  H39 UNL     1       3.734  -3.912   0.483  1.00  0.00           H  
HETATM   96  H40 UNL     1       5.983  -2.937   0.247  1.00  0.00           H  
HETATM   97  H41 UNL     1       6.098  -3.911   1.723  1.00  0.00           H  
HETATM   98  H42 UNL     1       6.664  -1.285   1.897  1.00  0.00           H  
HETATM   99  H43 UNL     1       5.464  -1.948   3.123  1.00  0.00           H  
HETATM  100  H44 UNL     1       4.066  -0.376   2.330  1.00  0.00           H  
HETATM  101  H45 UNL     1       6.310   0.837   2.141  1.00  0.00           H  
HETATM  102  H46 UNL     1       7.804   2.087   1.024  1.00  0.00           H  
HETATM  103  H47 UNL     1       8.011   2.336  -1.318  1.00  0.00           H  
HETATM  104  H48 UNL     1       6.734   1.126  -1.687  1.00  0.00           H  
HETATM  105  H49 UNL     1       9.974   1.813  -0.297  1.00  0.00           H  
HETATM  106  H50 UNL     1      11.715   0.120   0.097  1.00  0.00           H  
HETATM  107  H51 UNL     1      11.214  -2.289  -0.032  1.00  0.00           H  
HETATM  108  H52 UNL     1       8.882  -2.978  -0.578  1.00  0.00           H  
HETATM  109  H53 UNL     1       7.181  -1.328  -0.992  1.00  0.00           H  
HETATM  110  H54 UNL     1       7.070   5.018   0.155  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4    5   62
CONECT    4   63   64   65
CONECT    5    6   26   66
CONECT    6    7   67
CONECT    7    8    8    9
CONECT    9   10   18   68
CONECT   10   11   69   70
CONECT   11   12   12   17
CONECT   12   13   71
CONECT   13   14   14   72
CONECT   14   15   16
CONECT   15   73
CONECT   16   17   17   74
CONECT   17   75
CONECT   18   19   76
CONECT   19   20   20   21
CONECT   21   22   23   77
CONECT   22   78   79
CONECT   23   24   25   80
CONECT   24   81   82   83
CONECT   25   84   85   86
CONECT   26   27   27   28
CONECT   28   29   87
CONECT   29   30   36   88
CONECT   30   31   89   90
CONECT   31   32   32   35
CONECT   32   33   91
CONECT   33   34   34
CONECT   34   35   92
CONECT   35   93
CONECT   36   37   37   38
CONECT   38   39   42
CONECT   39   40   94   95
CONECT   40   41   96   97
CONECT   41   42   98   99
CONECT   42   43  100
CONECT   43   44   44   45
CONECT   45   46  101
CONECT   46   47   54  102
CONECT   47   48  103  104
CONECT   48   49   49   53
CONECT   49   50  105
CONECT   50   51   51  106
CONECT   51   52  107
CONECT   52   53   53  108
CONECT   53  109
CONECT   54   55   55   56
CONECT   56  110
END

HMDB0001038
     RDKit          3D
Angiotensin IV
110113  0  0  0  0  0  0  0  0999 V2000
   -2.3428    1.2288   -4.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.7957   -2.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878   -0.6454   -2.3918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1956   -1.5263   -3.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -1.1013   -0.9506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2285   -0.7877   -0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.8745   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380   -1.2965   -1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -0.4149    1.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1350   -1.5428    1.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -2.6084    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -2.6034    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -3.6318    3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047   -4.6798    2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -5.7223    3.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491   -4.7039    1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -3.6694    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.4940    0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2711    1.8691    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433    2.2866    1.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1695    2.9169    0.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8081    4.2111    0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858    3.1266   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8998    4.2433   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4497    1.8627   -1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -0.7779   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9354   -0.2834    0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -0.9423   -0.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475   -0.5830   -0.2551 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5781    0.6373    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.8349   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    2.5801   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    3.6235   -1.4763 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2571    3.5501   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    2.4571   -0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759   -1.7332    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -2.9033   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -1.8511    0.9330 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -3.2413    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -3.0653    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -1.7806    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -0.9515    1.4726 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1918    0.0114    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.0789   -0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    0.9075    1.0972 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    1.8905    0.3805 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4531    1.4249   -0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391    0.3566   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478    0.7615   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6909   -0.2060   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4341   -1.5450   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622   -1.9407   -0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776   -0.9774   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    3.1850    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    3.3639    0.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    4.2211   -0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.0828   -4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    0.5841   -4.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    2.2898   -4.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945    1.0473   -2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    1.4600   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -0.8663   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.8627   -4.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -2.4877   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -1.0248   -3.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -2.2360   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -0.3691    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491    0.1458    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7169   -1.1538    2.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9089   -1.9816    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -1.8088    4.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -3.6318    4.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -5.7712    4.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -5.5233    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769   -3.7278    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2031    0.0667   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2210    2.6721    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306    3.9521    1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    4.5964    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9432    3.3754   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2934    5.1329   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5177    3.9126   -2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5646    4.6244   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6473    1.1112   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7148    2.1730   -3.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3656    1.4753   -1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.3649   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -0.1523   -1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    0.5067    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.8148    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    2.3256   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4885    4.2469   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966    2.2101    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -3.5442    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -3.9123    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826   -2.9371    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975   -3.9107    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644   -1.2851    1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9483    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -0.3764    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    0.8366    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    2.0871    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    2.3359   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    1.1255   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9738    1.8129   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154    0.1205    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2140   -2.2893   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825   -2.9777   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813   -1.3278   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0700    5.0176    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  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
 23 25  1  0
  5 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 29 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 46 54  1  0
 54 55  2  0
 54 56  1  0
 17 11  1  0
 35 31  1  0
 42 38  1  0
 53 48  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  6
  4 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  6
  6 67  1  0
  9 68  1  1
 10 69  1  0
 10 70  1  0
 12 71  1  0
 13 72  1  0
 15 73  1  0
 16 74  1  0
 17 75  1  0
 18 76  1  0
 21 77  1  6
 22 78  1  0
 22 79  1  0
 23 80  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 25 86  1  0
 28 87  1  0
 29 88  1  6
 30 89  1  0
 30 90  1  0
 32 91  1  0
 34 92  1  0
 35 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  1
 45101  1  0
 46102  1  1
 47103  1  0
 47104  1  0
 49105  1  0
 50106  1  0
 51107  1  0
 52108  1  0
 53109  1  0
 56110  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(3-8)-5-Isoleucine-angiotensin II	HMDB
(Des(asp1,arg2)-ile5)angiotensin II	HMDB
(Ile5)-angiotensin II (3-8)	HMDB
(Isoleucine5)-angiotensin II hexapeptide	HMDB
1-De-asp-2-de-arg-5-ile-angiotensin II	HMDB, MeSH
3-L-Isoleucine-angiotensin IV	HMDB
5-Isoleucine-angiotensin II 3-8-hexapeptide	HMDB
Huamn angiotensin (3-8)	HMDB
Human angiotensin hexapeptide (3-8)	HMDB
Human angiotensin IV	HMDB
Ile3-angiotensin IV	HMDB
Nle-angiv	HMDB, MeSH
Val-tyr-ile-his-pro-phe	HMDB
Angiotensin II (3-8)	MeSH, HMDB
(a)II(3-8)	MeSH, HMDB
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoate	Generator, HMDB
Angiotensin IV	MeSH

Chemical Formula

C₄₀H₅₄N₈O₈

Average Molecular Weight

774.9056

Monoisotopic Molecular Weight

774.406460744

IUPAC Name

(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

Traditional Name

(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

CAS Registry Number

12676-15-2

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)/t24-,29-,30-,31-,32-,33-,34-/m0/s1

InChI Key

QSBGWDDCOJYQGY-KOQODJNWSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0001038)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.015 g/L	ALOGPS
logP	-0.02	ALOGPS
logP	-0.69	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	248.94 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	206.05 m³·mol⁻¹	ChemAxon
Polarizability	81.13 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	273.586	32859911
AllCCS	[M-H]-	241.952	32859911
DeepCCS	[M+H]+	270.436	30932474
DeepCCS	[M-H]-	268.618	30932474
DeepCCS	[M-2H]-	302.651	30932474
DeepCCS	[M+Na]+	276.671	30932474
AllCCS	[M+H]+	273.6	32859911
AllCCS	[M+H-H2O]+	273.5	32859911
AllCCS	[M+NH4]+	273.6	32859911
AllCCS	[M+Na]+	273.6	32859911
AllCCS	[M-H]-	242.0	32859911
AllCCS	[M+Na-2H]-	246.6	32859911
AllCCS	[M+HCOO]-	251.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Angiotensin IV	CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O	5960.8	Standard polar	33892256
Angiotensin IV	CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O	3861.8	Standard non polar	33892256
Angiotensin IV	CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O	6491.7	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 - Angiotensin IV GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9110011100-a3258af2b2d9226eb5b1	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Angiotensin IV GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 10V, Positive-QTOF	splash10-05i0-9333111700-14438c0cf0988f0ffc12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 20V, Positive-QTOF	splash10-05g0-9421100000-d33bc783ea8124621eb1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 40V, Positive-QTOF	splash10-00dr-9110000000-3cb009e3846d24c0ca2a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 10V, Negative-QTOF	splash10-00di-0111014900-8196ca65b68e830aa139	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 20V, Negative-QTOF	splash10-03di-3755249700-66e6b1d97af4f404f974	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 40V, Negative-QTOF	splash10-03xs-5942121100-d5301aa9e94760ddecc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 10V, Positive-QTOF	splash10-004i-0223112900-c8e65b9b2067b65718d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 20V, Positive-QTOF	splash10-0ab9-9301010000-5040fcf4b9688aee766a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 40V, Positive-QTOF	splash10-0acc-9710710000-f9a18dea92d66e86c519	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 10V, Negative-QTOF	splash10-00di-0010000900-025a8f8f62cc32899314	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 20V, Negative-QTOF	splash10-00e9-3319776200-b6c046ee2046c4304b77	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin IV 40V, Negative-QTOF	splash10-0j4l-1931012100-16c8654e08576a2f4fcb	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022385

KNApSAcK ID

Not Available

Chemspider ID

110363

KEGG Compound ID

C15849

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Angiotensin

METLIN ID

Not Available

PubChem Compound

123814

PDB ID

Not Available

ChEBI ID

528953

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

Ruiz-Ortega M, Esteban V, Egido J: The regulation of the inflammatory response through nuclear factor-kappab pathway by angiotensin IV extends the role of the renin angiotensin system in cardiovascular diseases. Trends Cardiovasc Med. 2007 Jan;17(1):19-25. [PubMed:17210474 ]

Enzymes

Enzyme Details

1. Leucyl-cystinyl aminopeptidase

General function:: Involved in proteolysis
Specific function:: Release of an N-terminal amino acid, cleaves before cysteine, leucine as well as other amino acids. Degrades peptide hormones such as oxytocin, vasopressin and angiotensin III, and plays a role in maintaining homeostasis during pregnancy. May be involved in the inactivation of neuronal peptides in the brain. Cleaves Met-enkephalin and dynorphin. Binds angiotensin IV and may be the angiotensin IV receptor in the brain
Gene Name:: LNPEP
Uniprot ID:: Q9UIQ6
Molecular weight:: 117348.1

Showing metabocard for Angiotensin IV (HMDB0001038)

MOL for HMDB0001038 (Angiotensin IV)

3D MOL for HMDB0001038 (Angiotensin IV)

3D SDF for HMDB0001038 (Angiotensin IV)

3D-SDF for HMDB0001038 (Angiotensin IV)

PDB for HMDB0001038 (Angiotensin IV)

3D PDB for HMDB0001038 (Angiotensin IV)

SMILES for HMDB0001038 (Angiotensin IV)

INCHI for HMDB0001038 (Angiotensin IV)

Structure for HMDB0001038 (Angiotensin IV)

3D Structure for HMDB0001038 (Angiotensin IV)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes