Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:47:12 UTC

Update Date

2021-09-26 22:57:34 UTC

HMDB ID

HMDB0247715

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(D-Ala7)-Angiotensin I/II (1-7)

Description

(D-Ala7)-Angiotensin I/II (1-7), also known as asp-arg-val-tyr-ile-his-ala or A779 peptide, 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 (D-Ala7)-Angiotensin I/II (1-7). This compound has been identified in human blood as reported by (PMID: 31557052 ). (d-ala7)-angiotensin i/ii (1-7) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (D-Ala7)-Angiotensin I/II (1-7) 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


  Mrv1652309112102472D          

 62 63  0  0  0  0            999 V2000
    0.6076    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    3.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    2.8771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    4.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    5.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    6.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    5.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    2.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    3.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135    2.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389    4.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    5.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    2.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    1.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    4.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    4.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    5.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    1.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    2.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268    1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307    1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637    0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264   -0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303    0.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930   -0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8968   -0.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518   -1.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384    1.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8422    1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    1.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    2.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9322    3.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    4.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    3.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 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
 51 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
M  END

HMDB0247715
     RDKit          3D
(D-Ala7)-Angiotensin I/II (1-7)
122123  0  0  0  0  0  0  0  0999 V2000
   -5.7345   -0.3277   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -0.3219   -2.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.1575   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -2.5978   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -0.5699   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.6056    0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -1.5271    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.5631   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.3307    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -3.7115    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -4.6396    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -5.2667   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -6.1824   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -6.5156   -1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -7.4527   -2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -5.9093   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -4.9855   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -2.1682    0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.5899    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.0999    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -1.4988   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   -0.8775    0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.4439    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    1.3215   -0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    1.0317    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    0.2890    2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    0.7680    2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    0.6872    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8942   -0.6711    1.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7607   -0.9658    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9079   -2.3433    0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100    0.0791   -0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687    2.4625    0.8564 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    3.3055   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118    2.7859   -1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    4.7581   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    5.2113    1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266    5.5876   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    7.0293   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    7.3978    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009    8.0440   -1.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -2.7738   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -3.9713   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -2.6072   -2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -0.3617    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -1.3486    0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658    0.9413    0.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    1.1012    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    1.0594    2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    2.0563    3.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881    2.0672    4.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    3.0777    4.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740    3.6878    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258    3.0542    2.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355    2.2165    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016    3.3301   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9448    2.0604   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6954    3.1440   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0242    3.4036    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8147    2.8483   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3275    1.8109   -2.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4933    3.7909   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740   -1.2152   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0899   -0.4086   -3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177    0.6119   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -0.6597   -3.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    0.7178   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.1382   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -2.7840   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -3.2069   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -2.8833   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    0.3341   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -2.2888    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -1.8032    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -3.7445    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -4.1946    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -5.0184   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -6.6909   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -7.9262   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -6.1735   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -4.5642    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -2.5766   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -0.7488   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -1.5665    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.7977   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.2434    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387   -0.7977    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428    0.0641    3.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    1.7610    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854    1.3509    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6007    1.0609    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818   -2.9832    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7831   -2.7413   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535    0.0347   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148    0.8835    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    2.9138    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    4.9905    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    4.7447    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    5.1809    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    5.4810   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    5.4199   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    7.8192   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -3.0024   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457   -4.1408   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -3.9233    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -4.8764   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -3.4901   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -2.5041   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -1.6893   -2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992    1.7623    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488    0.1396    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9707    1.0473    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846    0.0327    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7463    1.4004    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    4.5430    3.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    3.3130    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4204    1.1731    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0519    4.0693   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1889    4.4981    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1538    2.8589    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8299    3.0197   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9687    4.5627   -3.2508 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
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 21 42  1  0
 42 43  1  0
 42 44  1  0
  5 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 48 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 60 62  1  0
 17 11  1  0
 54 50  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  6 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 12 77  1  0
 13 78  1  0
 15 79  1  0
 16 80  1  0
 17 81  1  0
 18 82  1  0
 21 83  1  0
 22 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 41102  1  0
 42103  1  0
 43104  1  0
 43105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 44109  1  0
 47110  1  0
 48111  1  0
 49112  1  0
 49113  1  0
 51114  1  0
 53115  1  0
 54116  1  0
 57117  1  0
 58118  1  0
 59119  1  0
 59120  1  0
 59121  1  0
 62122  1  0
M  END


  Mrv1652309112102472D          

 62 63  0  0  0  0            999 V2000
    0.6076    0.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057    3.8517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    2.8771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020    3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    4.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    5.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877    6.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    5.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4470    2.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    3.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135    2.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389    4.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    5.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    2.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526    1.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    2.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    4.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    5.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    4.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    5.4297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603    1.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053    2.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268    1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307    1.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7522   -0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637    0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264   -0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303    0.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0930   -0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8968   -0.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8518   -1.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384    1.7633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8422    1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    1.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    2.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9322    3.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    4.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5207    3.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 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
 51 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 57 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247715

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H60N12O11/c1-6-20(4)31(37(60)49-28(15-23-17-43-18-45-23)34(57)46-21(5)38(61)62)51-35(58)27(14-22-9-11-24(52)12-10-22)48-36(59)30(19(2)3)50-33(56)26(8-7-13-44-39(41)42)47-32(55)25(40)16-29(53)54/h9-12,17-21,25-28,30-31,52H,6-8,13-16,40H2,1-5H3,(H,43,45)(H,46,57)(H,47,55)(H,48,59)(H,49,60)(H,50,56)(H,51,58)(H,53,54)(H,61,62)(H4,41,42,44)

> <INCHI_KEY>
GZSZZUXDAPDPOR-UHFFFAOYSA-N

> <FORMULA>
C39H60N12O11

> <MOLECULAR_WEIGHT>
872.982

> <EXACT_MASS>
872.4504508

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
89.81676434910203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-{[1-({1-[(1-{[1-({1-[(1-carboxyethyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-methylpropyl}carbamoyl)-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-6.666867812411338

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.579112389838901

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9272402450708745

> <JCHEM_PKA_STRONGEST_BASIC>
10.83647830095383

> <JCHEM_POLAR_SURFACE_AREA>
388.52999999999986

> <JCHEM_REFRACTIVITY>
220.20390000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-{[1-({1-[(1-{[1-({1-[(1-carboxyethyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-methylpropyl}carbamoyl)-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247715
     RDKit          3D
(D-Ala7)-Angiotensin I/II (1-7)
122123  0  0  0  0  0  0  0  0999 V2000
   -5.7345   -0.3277   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -0.3219   -2.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.1575   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -2.5978   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -0.5699   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.6056    0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -1.5271    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.5631   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.3307    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -3.7115    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -4.6396    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -5.2667   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -6.1824   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -6.5156   -1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -7.4527   -2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -5.9093   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -4.9855   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -2.1682    0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.5899    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.0999    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -1.4988   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   -0.8775    0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.4439    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    1.3215   -0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    1.0317    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    0.2890    2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    0.7680    2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    0.6872    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8942   -0.6711    1.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7607   -0.9658    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9079   -2.3433    0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100    0.0791   -0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687    2.4625    0.8564 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    3.3055   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118    2.7859   -1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    4.7581   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    5.2113    1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266    5.5876   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    7.0293   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    7.3978    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009    8.0440   -1.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -2.7738   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -3.9713   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -2.6072   -2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -0.3617    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -1.3486    0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658    0.9413    0.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    1.1012    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    1.0594    2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    2.0563    3.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881    2.0672    4.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    3.0777    4.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740    3.6878    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258    3.0542    2.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355    2.2165    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016    3.3301   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9448    2.0604   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6954    3.1440   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0242    3.4036    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8147    2.8483   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3275    1.8109   -2.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4933    3.7909   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740   -1.2152   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0899   -0.4086   -3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177    0.6119   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -0.6597   -3.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    0.7178   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.1382   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -2.7840   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -3.2069   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -2.8833   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    0.3341   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -2.2888    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -1.8032    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -3.7445    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -4.1946    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -5.0184   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -6.6909   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -7.9262   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -6.1735   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -4.5642    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -2.5766   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -0.7488   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -1.5665    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.7977   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.2434    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387   -0.7977    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428    0.0641    3.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    1.7610    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854    1.3509    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6007    1.0609    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818   -2.9832    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7831   -2.7413   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535    0.0347   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148    0.8835    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    2.9138    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    4.9905    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    4.7447    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    5.1809    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    5.4810   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    5.4199   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    7.8192   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -3.0024   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457   -4.1408   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -3.9233    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -4.8764   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -3.4901   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -2.5041   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -1.6893   -2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992    1.7623    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488    0.1396    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9707    1.0473    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846    0.0327    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7463    1.4004    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    4.5430    3.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    3.3130    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4204    1.1731    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0519    4.0693   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1889    4.4981    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1538    2.8589    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8299    3.0197   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9687    4.5627   -3.2508 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
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 21 42  1  0
 42 43  1  0
 42 44  1  0
  5 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 48 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 60 62  1  0
 17 11  1  0
 54 50  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  6 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 12 77  1  0
 13 78  1  0
 15 79  1  0
 16 80  1  0
 17 81  1  0
 18 82  1  0
 21 83  1  0
 22 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 41102  1  0
 42103  1  0
 43104  1  0
 43105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 44109  1  0
 47110  1  0
 48111  1  0
 49112  1  0
 49113  1  0
 51114  1  0
 53115  1  0
 54116  1  0
 57117  1  0
 58118  1  0
 59119  1  0
 59120  1  0
 59121  1  0
 62122  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.134   0.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.584   1.992   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.534   3.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.966   2.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.984   4.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.066   5.717   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.384   7.190   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -1.567   5.371   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.617   6.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.167   7.970   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.217   9.096   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.746   8.908   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.397  10.304   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.270  11.354   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.923  10.608   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.118   6.150   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.568   4.678   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -5.168   7.277   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.119   5.457   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.719   8.056   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.219   7.710   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.269   9.529   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       2.485   4.937   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.535   3.811   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.085   2.339   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.036   4.158   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.486   5.631   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.435   6.757   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.935   6.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.884   7.536   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.335   9.009   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.835   9.356   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.886   8.229   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.284  10.135   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       6.086   3.032   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       7.586   3.378   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.037   4.851   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.637   2.252   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.187   0.779   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.237  -0.347   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.686   0.433   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      10.137   2.598   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      11.188   1.472   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.737  -0.001   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.688   1.819   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.738   0.693   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.239   1.039   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.289  -0.087   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      17.790   0.259   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      18.840  -0.867   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      20.341  -0.520   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      18.390  -2.340   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      13.138   3.291   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      14.639   3.638   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      15.689   2.512   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.089   5.111   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.589   5.457   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.040   6.930   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      18.540   7.277   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      15.989   8.056   0.000  0.00  0.00           O+0
HETATM   62  N   UNK     0      14.039   6.237   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32                                                            
CONECT   36   27   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   46   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   57                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

COMPND    HMDB0247715
HETATM    1  C1  UNL     1      -5.735  -0.328  -2.761  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.245  -0.322  -2.810  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.584  -1.158  -1.774  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.983  -2.598  -1.825  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.588  -0.570  -0.362  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.851  -1.606   0.430  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.454  -1.527   0.360  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.010  -0.563  -0.413  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.419  -2.331   0.996  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.771  -3.711   1.309  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.141  -4.640   0.266  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.146  -5.267  -0.475  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.462  -6.182  -1.456  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.762  -6.516  -1.745  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.085  -7.453  -2.748  1.00  0.00           O  
HETATM   16  C13 UNL     1      -2.763  -5.909  -1.026  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.426  -4.985  -0.038  1.00  0.00           C  
HETATM   18  N2  UNL     1       0.803  -2.168   0.228  1.00  0.00           N  
HETATM   19  C15 UNL     1       2.002  -1.590   0.560  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.195  -1.100   1.718  1.00  0.00           O  
HETATM   21  C16 UNL     1       3.151  -1.499  -0.429  1.00  0.00           C  
HETATM   22  N3  UNL     1       4.274  -0.877   0.136  1.00  0.00           N  
HETATM   23  C17 UNL     1       4.643   0.444   0.212  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.832   1.321  -0.287  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.879   1.032   0.797  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.229   0.289   2.015  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.469   0.768   2.726  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.696   0.687   1.841  1.00  0.00           C  
HETATM   29  N4  UNL     1       8.894  -0.671   1.429  1.00  0.00           N  
HETATM   30  C22 UNL     1       9.761  -0.966   0.515  1.00  0.00           C  
HETATM   31  N5  UNL     1       9.908  -2.343   0.151  1.00  0.00           N  
HETATM   32  N6  UNL     1      10.510   0.079  -0.069  1.00  0.00           N  
HETATM   33  N7  UNL     1       5.869   2.463   0.856  1.00  0.00           N  
HETATM   34  C23 UNL     1       6.204   3.305  -0.237  1.00  0.00           C  
HETATM   35  O5  UNL     1       6.512   2.786  -1.321  1.00  0.00           O  
HETATM   36  C24 UNL     1       6.172   4.758  -0.048  1.00  0.00           C  
HETATM   37  N8  UNL     1       6.800   5.211   1.184  1.00  0.00           N  
HETATM   38  C25 UNL     1       6.527   5.588  -1.225  1.00  0.00           C  
HETATM   39  C26 UNL     1       6.450   7.029  -0.801  1.00  0.00           C  
HETATM   40  O6  UNL     1       6.169   7.398   0.363  1.00  0.00           O  
HETATM   41  O7  UNL     1       6.701   8.044  -1.738  1.00  0.00           O  
HETATM   42  C27 UNL     1       3.346  -2.774  -1.135  1.00  0.00           C  
HETATM   43  C28 UNL     1       3.665  -3.971  -0.307  1.00  0.00           C  
HETATM   44  C29 UNL     1       4.412  -2.607  -2.233  1.00  0.00           C  
HETATM   45  C30 UNL     1      -4.927  -0.362   0.167  1.00  0.00           C  
HETATM   46  O8  UNL     1      -5.613  -1.349   0.502  1.00  0.00           O  
HETATM   47  N9  UNL     1      -5.466   0.941   0.311  1.00  0.00           N  
HETATM   48  C31 UNL     1      -6.800   1.101   0.811  1.00  0.00           C  
HETATM   49  C32 UNL     1      -6.881   1.059   2.301  1.00  0.00           C  
HETATM   50  C33 UNL     1      -6.133   2.056   3.057  1.00  0.00           C  
HETATM   51  C34 UNL     1      -6.188   2.067   4.462  1.00  0.00           C  
HETATM   52  N10 UNL     1      -5.406   3.078   4.856  1.00  0.00           N  
HETATM   53  C35 UNL     1      -4.874   3.688   3.799  1.00  0.00           C  
HETATM   54  N11 UNL     1      -5.326   3.054   2.697  1.00  0.00           N  
HETATM   55  C36 UNL     1      -7.535   2.216   0.215  1.00  0.00           C  
HETATM   56  O9  UNL     1      -7.002   3.330  -0.114  1.00  0.00           O  
HETATM   57  N12 UNL     1      -8.945   2.060  -0.022  1.00  0.00           N  
HETATM   58  C37 UNL     1      -9.695   3.144  -0.611  1.00  0.00           C  
HETATM   59  C38 UNL     1     -11.024   3.404   0.011  1.00  0.00           C  
HETATM   60  C39 UNL     1      -9.815   2.848  -2.084  1.00  0.00           C  
HETATM   61  O10 UNL     1      -9.327   1.811  -2.587  1.00  0.00           O  
HETATM   62  O11 UNL     1     -10.493   3.791  -2.853  1.00  0.00           O  
HETATM   63  H1  UNL     1      -6.074  -1.215  -2.211  1.00  0.00           H  
HETATM   64  H2  UNL     1      -6.090  -0.409  -3.818  1.00  0.00           H  
HETATM   65  H3  UNL     1      -6.118   0.612  -2.297  1.00  0.00           H  
HETATM   66  H4  UNL     1      -3.863  -0.660  -3.828  1.00  0.00           H  
HETATM   67  H5  UNL     1      -3.833   0.718  -2.725  1.00  0.00           H  
HETATM   68  H6  UNL     1      -2.476  -1.138  -2.053  1.00  0.00           H  
HETATM   69  H7  UNL     1      -4.812  -2.784  -2.558  1.00  0.00           H  
HETATM   70  H8  UNL     1      -3.137  -3.207  -2.138  1.00  0.00           H  
HETATM   71  H9  UNL     1      -4.280  -2.883  -0.799  1.00  0.00           H  
HETATM   72  H10 UNL     1      -2.950   0.334  -0.455  1.00  0.00           H  
HETATM   73  H11 UNL     1      -3.411  -2.289   0.975  1.00  0.00           H  
HETATM   74  H12 UNL     1      -0.172  -1.803   1.983  1.00  0.00           H  
HETATM   75  H13 UNL     1      -1.623  -3.744   2.077  1.00  0.00           H  
HETATM   76  H14 UNL     1       0.071  -4.195   1.919  1.00  0.00           H  
HETATM   77  H15 UNL     1       0.876  -5.018  -0.259  1.00  0.00           H  
HETATM   78  H16 UNL     1       0.295  -6.691  -2.049  1.00  0.00           H  
HETATM   79  H17 UNL     1      -1.404  -7.926  -3.306  1.00  0.00           H  
HETATM   80  H18 UNL     1      -3.784  -6.173  -1.253  1.00  0.00           H  
HETATM   81  H19 UNL     1      -3.267  -4.564   0.499  1.00  0.00           H  
HETATM   82  H20 UNL     1       0.734  -2.577  -0.767  1.00  0.00           H  
HETATM   83  H21 UNL     1       2.718  -0.749  -1.176  1.00  0.00           H  
HETATM   84  H22 UNL     1       4.975  -1.566   0.587  1.00  0.00           H  
HETATM   85  H23 UNL     1       6.665   0.798  -0.005  1.00  0.00           H  
HETATM   86  H24 UNL     1       5.424   0.243   2.777  1.00  0.00           H  
HETATM   87  H25 UNL     1       6.439  -0.798   1.773  1.00  0.00           H  
HETATM   88  H26 UNL     1       7.643   0.064   3.572  1.00  0.00           H  
HETATM   89  H27 UNL     1       7.318   1.761   3.187  1.00  0.00           H  
HETATM   90  H28 UNL     1       8.585   1.351   0.938  1.00  0.00           H  
HETATM   91  H29 UNL     1       9.601   1.061   2.362  1.00  0.00           H  
HETATM   92  H30 UNL     1       9.082  -2.983   0.262  1.00  0.00           H  
HETATM   93  H31 UNL     1      10.783  -2.741  -0.217  1.00  0.00           H  
HETATM   94  H32 UNL     1      10.754   0.035  -1.069  1.00  0.00           H  
HETATM   95  H33 UNL     1      10.815   0.883   0.500  1.00  0.00           H  
HETATM   96  H34 UNL     1       5.598   2.914   1.747  1.00  0.00           H  
HETATM   97  H35 UNL     1       5.056   4.990   0.148  1.00  0.00           H  
HETATM   98  H36 UNL     1       6.449   4.745   2.039  1.00  0.00           H  
HETATM   99  H37 UNL     1       7.850   5.181   1.101  1.00  0.00           H  
HETATM  100  H38 UNL     1       5.721   5.481  -1.995  1.00  0.00           H  
HETATM  101  H39 UNL     1       7.521   5.420  -1.641  1.00  0.00           H  
HETATM  102  H40 UNL     1       6.997   7.819  -2.688  1.00  0.00           H  
HETATM  103  H41 UNL     1       2.425  -3.002  -1.728  1.00  0.00           H  
HETATM  104  H42 UNL     1       4.746  -4.141  -0.161  1.00  0.00           H  
HETATM  105  H43 UNL     1       3.209  -3.923   0.701  1.00  0.00           H  
HETATM  106  H44 UNL     1       3.180  -4.876  -0.785  1.00  0.00           H  
HETATM  107  H45 UNL     1       4.298  -3.490  -2.897  1.00  0.00           H  
HETATM  108  H46 UNL     1       5.399  -2.504  -1.769  1.00  0.00           H  
HETATM  109  H47 UNL     1       4.198  -1.689  -2.808  1.00  0.00           H  
HETATM  110  H48 UNL     1      -4.899   1.762   0.039  1.00  0.00           H  
HETATM  111  H49 UNL     1      -7.349   0.140   0.489  1.00  0.00           H  
HETATM  112  H50 UNL     1      -7.971   1.047   2.560  1.00  0.00           H  
HETATM  113  H51 UNL     1      -6.485   0.033   2.604  1.00  0.00           H  
HETATM  114  H52 UNL     1      -6.746   1.400   5.099  1.00  0.00           H  
HETATM  115  H53 UNL     1      -4.193   4.543   3.744  1.00  0.00           H  
HETATM  116  H54 UNL     1      -5.070   3.313   1.738  1.00  0.00           H  
HETATM  117  H55 UNL     1      -9.420   1.173   0.231  1.00  0.00           H  
HETATM  118  H56 UNL     1      -9.052   4.069  -0.576  1.00  0.00           H  
HETATM  119  H57 UNL     1     -11.189   4.498   0.138  1.00  0.00           H  
HETATM  120  H58 UNL     1     -11.154   2.859   0.981  1.00  0.00           H  
HETATM  121  H59 UNL     1     -11.830   3.020  -0.661  1.00  0.00           H  
HETATM  122  H60 UNL     1      -9.969   4.563  -3.251  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4    5   68
CONECT    4   69   70   71
CONECT    5    6   45   72
CONECT    6    7   73
CONECT    7    8    8    9
CONECT    9   10   18   74
CONECT   10   11   75   76
CONECT   11   12   12   17
CONECT   12   13   77
CONECT   13   14   14   78
CONECT   14   15   16
CONECT   15   79
CONECT   16   17   17   80
CONECT   17   81
CONECT   18   19   82
CONECT   19   20   20   21
CONECT   21   22   42   83
CONECT   22   23   84
CONECT   23   24   24   25
CONECT   25   26   33   85
CONECT   26   27   86   87
CONECT   27   28   88   89
CONECT   28   29   90   91
CONECT   29   30   30
CONECT   30   31   32
CONECT   31   92   93
CONECT   32   94   95
CONECT   33   34   96
CONECT   34   35   35   36
CONECT   36   37   38   97
CONECT   37   98   99
CONECT   38   39  100  101
CONECT   39   40   40   41
CONECT   41  102
CONECT   42   43   44  103
CONECT   43  104  105  106
CONECT   44  107  108  109
CONECT   45   46   46   47
CONECT   47   48  110
CONECT   48   49   55  111
CONECT   49   50  112  113
CONECT   50   51   51   54
CONECT   51   52  114
CONECT   52   53   53
CONECT   53   54  115
CONECT   54  116
CONECT   55   56   56   57
CONECT   57   58  117
CONECT   58   59   60  118
CONECT   59  119  120  121
CONECT   60   61   61   62
CONECT   62  122
END

HMDB0247715
     RDKit          3D
(D-Ala7)-Angiotensin I/II (1-7)
122123  0  0  0  0  0  0  0  0999 V2000
   -5.7345   -0.3277   -2.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -0.3219   -2.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.1575   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -2.5978   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -0.5699   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.6056    0.4296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4536   -1.5271    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -0.5631   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -2.3307    0.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708   -3.7115    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -4.6396    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -5.2667   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -6.1824   -1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -6.5156   -1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -7.4527   -2.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -5.9093   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -4.9855   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032   -2.1682    0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.5899    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -1.0999    1.7175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -1.4988   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   -0.8775    0.1359 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    0.4439    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    1.3215   -0.2872 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    1.0317    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    0.2890    2.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4687    0.7680    2.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6959    0.6872    1.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8942   -0.6711    1.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7607   -0.9658    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9079   -2.3433    0.1506 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100    0.0791   -0.0691 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8687    2.4625    0.8564 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2036    3.3055   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118    2.7859   -1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1717    4.7581   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002    5.2113    1.1837 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266    5.5876   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    7.0293   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    7.3978    0.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7009    8.0440   -1.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -2.7738   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -3.9713   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4115   -2.6072   -2.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -0.3617    0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -1.3486    0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658    0.9413    0.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    1.1012    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    1.0594    2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1327    2.0563    3.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881    2.0672    4.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    3.0777    4.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8740    3.6878    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3258    3.0542    2.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5355    2.2165    0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0016    3.3301   -0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9448    2.0604   -0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6954    3.1440   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0242    3.4036    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8147    2.8483   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3275    1.8109   -2.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4933    3.7909   -2.8531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0740   -1.2152   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0899   -0.4086   -3.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177    0.6119   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -0.6597   -3.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    0.7178   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760   -1.1382   -2.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118   -2.7840   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1374   -3.2069   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -2.8833   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    0.3341   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -2.2888    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717   -1.8032    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6230   -3.7445    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -4.1946    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -5.0184   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954   -6.6909   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -7.9262   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7840   -6.1735   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -4.5642    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -2.5766   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -0.7488   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746   -1.5665    0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.7977   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    0.2434    2.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387   -0.7977    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428    0.0641    3.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    1.7610    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854    1.3509    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6007    1.0609    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0818   -2.9832    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7831   -2.7413   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535    0.0347   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148    0.8835    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    2.9138    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0555    4.9905    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487    4.7447    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8504    5.1809    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7213    5.4810   -1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213    5.4199   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    7.8192   -2.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -3.0024   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457   -4.1408   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -3.9233    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -4.8764   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -3.4901   -2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986   -2.5041   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -1.6893   -2.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992    1.7623    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488    0.1396    0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9707    1.0473    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4846    0.0327    2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7463    1.4004    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    4.5430    3.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    3.3130    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4204    1.1731    0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0519    4.0693   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1889    4.4981    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1538    2.8589    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8299    3.0197   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9687    4.5627   -3.2508 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
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 21 42  1  0
 42 43  1  0
 42 44  1  0
  5 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 48 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 60 62  1  0
 17 11  1  0
 54 50  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  2 66  1  0
  2 67  1  0
  3 68  1  0
  4 69  1  0
  4 70  1  0
  4 71  1  0
  5 72  1  0
  6 73  1  0
  9 74  1  0
 10 75  1  0
 10 76  1  0
 12 77  1  0
 13 78  1  0
 15 79  1  0
 16 80  1  0
 17 81  1  0
 18 82  1  0
 21 83  1  0
 22 84  1  0
 25 85  1  0
 26 86  1  0
 26 87  1  0
 27 88  1  0
 27 89  1  0
 28 90  1  0
 28 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 41102  1  0
 42103  1  0
 43104  1  0
 43105  1  0
 43106  1  0
 44107  1  0
 44108  1  0
 44109  1  0
 47110  1  0
 48111  1  0
 49112  1  0
 49113  1  0
 51114  1  0
 53115  1  0
 54116  1  0
 57117  1  0
 58118  1  0
 59119  1  0
 59120  1  0
 59121  1  0
 62122  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Asp-arg-val-tyr-ile-his-ala	HMDB
Aspartyl--arginyl-valyl-tyrosyl-isoleucyl-histidyl-alanine	HMDB
a779 Peptide	HMDB
7-Ala-angiotensin (1-7)	HMDB

Chemical Formula

C₃₉H₆₀N₁₂O₁₁

Average Molecular Weight

872.982

Monoisotopic Molecular Weight

872.4504508

IUPAC Name

3-amino-3-{[1-({1-[(1-{[1-({1-[(1-carboxyethyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-methylpropyl}carbamoyl)-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid

Traditional Name

3-amino-3-{[1-({1-[(1-{[1-({1-[(1-carboxyethyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-methylpropyl}carbamoyl)-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H60N12O11/c1-6-20(4)31(37(60)49-28(15-23-17-43-18-45-23)34(57)46-21(5)38(61)62)51-35(58)27(14-22-9-11-24(52)12-10-22)48-36(59)30(19(2)3)50-33(56)26(8-7-13-44-39(41)42)47-32(55)25(40)16-29(53)54/h9-12,17-21,25-28,30-31,52H,6-8,13-16,40H2,1-5H3,(H,43,45)(H,46,57)(H,47,55)(H,48,59)(H,49,60)(H,50,56)(H,51,58)(H,53,54)(H,61,62)(H4,41,42,44)

InChI Key

GZSZZUXDAPDPOR-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	-1.5	ALOGPS
logP	-6.7	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	388.53 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	220.2 m³·mol⁻¹	ChemAxon
Polarizability	89.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	281.135	30932474
DeepCCS	[M-H]-	279.412	30932474
DeepCCS	[M-2H]-	313.444	30932474
DeepCCS	[M+Na]+	287.407	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(D-Ala7)-Angiotensin I/II (1-7)	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(C)C(O)=O	6238.0	Standard polar	33892256
(D-Ala7)-Angiotensin I/II (1-7)	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(C)C(O)=O	4352.5	Standard non polar	33892256
(D-Ala7)-Angiotensin I/II (1-7)	CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)NC(C)C(O)=O	7339.1	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 - (D-Ala7)-Angiotensin I/II (1-7) 10V, Positive-QTOF	splash10-00di-0292022280-780808fc89bab227a83e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (D-Ala7)-Angiotensin I/II (1-7) 20V, Positive-QTOF	splash10-0f6w-1496145250-832f5f92d16f4807d856	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (D-Ala7)-Angiotensin I/II (1-7) 40V, Positive-QTOF	splash10-024i-6920100100-0094515ba98b1853f35a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (D-Ala7)-Angiotensin I/II (1-7) 10V, Negative-QTOF	splash10-0fk9-2000001090-7f74dbe1a311d21ce6a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (D-Ala7)-Angiotensin I/II (1-7) 20V, Negative-QTOF	splash10-08i9-4214010190-277d13478fdbe6fd9471	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (D-Ala7)-Angiotensin I/II (1-7) 40V, Negative-QTOF	splash10-0f7a-2483009300-002402d761b31d02910a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85333841

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 (D-Ala7)-Angiotensin I/II (1-7) (HMDB0247715)

MOL for HMDB0247715 ((D-Ala7)-Angiotensin I/II (1-7))

3D MOL for HMDB0247715 ((D-Ala7)-Angiotensin I/II (1-7))

3D SDF for HMDB0247715 ((D-Ala7)-Angiotensin I/II (1-7))

3D-SDF for HMDB0247715 ((D-Ala7)-Angiotensin I/II (1-7))

PDB for HMDB0247715 ((D-Ala7)-Angiotensin I/II (1-7))

3D PDB for HMDB0247715 ((D-Ala7)-Angiotensin I/II (1-7))

SMILES for HMDB0247715 ((D-Ala7)-Angiotensin I/II (1-7))

INCHI for HMDB0247715 ((D-Ala7)-Angiotensin I/II (1-7))

Structure for HMDB0247715 ((D-Ala7)-Angiotensin I/II (1-7))

3D Structure for HMDB0247715 ((D-Ala7)-Angiotensin I/II (1-7))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra