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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:43:47 UTC

Update Date

2021-09-26 22:58:42 UTC

HMDB ID

HMDB0248423

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Angiotensin (1-7)

Description

Angiotensin (1-7) 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 Angiotensin (1-7). This compound has been identified in human blood as reported by (PMID: 31557052 ). Angiotensin (1-7) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Angiotensin (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


  Mrv1652309112103442D          

 64 66  0  0  0  0            999 V2000
   -1.5077   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    2.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  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
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 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
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
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  5 26  1  0  0  0  0
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 59 64  1  0  0  0  0
M  END

HMDB0248423
     RDKit          3D
Angiotensin (1-7)
126128  0  0  0  0  0  0  0  0999 V2000
   -5.6465   -4.0211    3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -3.2475    1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -2.0377    2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -2.5034    3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -1.2222    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -1.8816    0.7590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -1.1131    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.1630    0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307   -1.5283   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -2.2880   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -3.5749   -1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -3.7907   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -5.0496   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -6.1366   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.4426   -1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3409   -0.3370   -1.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2855    3.7251    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0027    1.5003    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2416    1.3449    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725    4.4477    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5635    3.4215    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9384    2.9106    2.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8359    5.3353   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8611    5.1602    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    4.4810    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158    1.4392   -2.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    3.1553   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3170    2.1380   -2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    2.7181   -4.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -0.9231   -3.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8293   -0.1727   -3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.1196   -4.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    0.2730    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5269    0.1697   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61125  1  0
 64126  1  0
M  END


  Mrv1652309112103442D          

 64 66  0  0  0  0            999 V2000
   -1.5077   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1574    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    2.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500    3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    4.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    4.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9227    0.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7329    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1126    4.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3531    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232   -0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -1.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    0.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734   -1.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8637    2.1632    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
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  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
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 29 38  1  0  0  0  0
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 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
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 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
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 53 55  1  0  0  0  0
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 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 59 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248423

> <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)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)

> <INCHI_KEY>
PVHLMTREZMEJCG-UHFFFAOYSA-N

> <FORMULA>
C41H62N12O11

> <MOLECULAR_WEIGHT>
899.02

> <EXACT_MASS>
898.466100864

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
92.60738678579446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl}pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-6.3941649732753865

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.588875718690475

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9459869509467023

> <JCHEM_PKA_STRONGEST_BASIC>
10.824981449267423

> <JCHEM_POLAR_SURFACE_AREA>
379.7399999999999

> <JCHEM_REFRACTIVITY>
227.89300000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248423
     RDKit          3D
Angiotensin (1-7)
126128  0  0  0  0  0  0  0  0999 V2000
   -5.6465   -4.0211    3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -3.2475    1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -2.0377    2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -2.5034    3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -1.2222    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -1.8816    0.7590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -1.1131    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.1630    0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307   -1.5283   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -2.2880   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -3.5749   -1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -3.7907   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -5.0496   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -6.1366   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.4426   -1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -5.9505   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -4.6970   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.814  -0.328   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310   1.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.798   1.419   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.210   0.255   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.294   2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.302   4.038   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.798   5.493   0.000  0.00  0.00           O+0
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HETATM    9  C   UNK     0      -3.822   4.911   0.000  0.00  0.00           C+0
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HETATM   11  C   UNK     0      -3.492   7.558   0.000  0.00  0.00           C+0
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HETATM   56  N   UNK     0      11.804   1.128   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      13.316   1.419   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      14.325   0.255   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      13.820   2.874   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.333   3.165   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.837   4.620   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      17.349   4.911   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.829   5.784   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0      12.812   4.038   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   26                                                  
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   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    5   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   29   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   48   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   59                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

COMPND    HMDB0248423
HETATM    1  C1  UNL     1      -5.647  -4.021   3.017  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.938  -3.248   1.912  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.300  -2.038   2.530  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.313  -2.503   3.578  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.615  -1.222   1.505  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.572  -1.882   0.759  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.569  -1.113   0.146  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.702   0.163   0.318  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.431  -1.528  -0.633  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.654  -2.288  -1.896  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.319  -3.575  -1.817  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.657  -3.791  -2.024  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.197  -5.050  -1.928  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.421  -6.137  -1.622  1.00  0.00           C  
HETATM   15  O2  UNL     1      -2.919  -7.443  -1.511  1.00  0.00           O  
HETATM   16  C13 UNL     1      -1.053  -5.950  -1.403  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.533  -4.697  -1.502  1.00  0.00           C  
HETATM   18  N2  UNL     1       0.341  -0.337  -1.032  1.00  0.00           N  
HETATM   19  C15 UNL     1       1.765  -0.337  -0.834  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.306  -1.330  -0.337  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.588   0.838  -1.222  1.00  0.00           C  
HETATM   22  N3  UNL     1       3.981   0.529  -1.043  1.00  0.00           N  
HETATM   23  C17 UNL     1       4.912   1.193  -0.252  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.640   2.180   0.428  1.00  0.00           O  
HETATM   25  C18 UNL     1       6.375   0.683  -0.215  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.376  -0.682   0.302  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.581  -1.498   0.445  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.705  -1.139   1.310  1.00  0.00           C  
HETATM   29  N4  UNL     1       9.505   0.010   1.017  1.00  0.00           N  
HETATM   30  C22 UNL     1      10.790  -0.205   0.833  1.00  0.00           C  
HETATM   31  N5  UNL     1      11.302  -1.520   0.927  1.00  0.00           N  
HETATM   32  N6  UNL     1      11.657   0.854   0.554  1.00  0.00           N  
HETATM   33  N7  UNL     1       7.088   1.603   0.652  1.00  0.00           N  
HETATM   34  C23 UNL     1       7.548   2.858   0.141  1.00  0.00           C  
HETATM   35  O5  UNL     1       7.297   3.132  -1.051  1.00  0.00           O  
HETATM   36  C24 UNL     1       8.285   3.725   1.082  1.00  0.00           C  
HETATM   37  N8  UNL     1       8.727   3.001   2.243  1.00  0.00           N  
HETATM   38  C25 UNL     1       9.303   4.560   0.396  1.00  0.00           C  
HETATM   39  C26 UNL     1      10.268   3.740  -0.364  1.00  0.00           C  
HETATM   40  O6  UNL     1       9.819   2.677  -0.908  1.00  0.00           O  
HETATM   41  O7  UNL     1      11.591   4.139  -0.454  1.00  0.00           O  
HETATM   42  C27 UNL     1       2.383   1.183  -2.689  1.00  0.00           C  
HETATM   43  C28 UNL     1       3.237   2.367  -3.047  1.00  0.00           C  
HETATM   44  C29 UNL     1       2.719  -0.041  -3.506  1.00  0.00           C  
HETATM   45  C30 UNL     1      -4.650  -0.713   0.511  1.00  0.00           C  
HETATM   46  O8  UNL     1      -4.550  -0.983  -0.700  1.00  0.00           O  
HETATM   47  N9  UNL     1      -5.716   0.080   0.992  1.00  0.00           N  
HETATM   48  C31 UNL     1      -6.752   0.666   0.128  1.00  0.00           C  
HETATM   49  C32 UNL     1      -8.131   0.288   0.470  1.00  0.00           C  
HETATM   50  C33 UNL     1      -8.353  -1.207   0.422  1.00  0.00           C  
HETATM   51  C34 UNL     1      -8.714  -1.979  -0.660  1.00  0.00           C  
HETATM   52  N10 UNL     1      -8.837  -3.261  -0.275  1.00  0.00           N  
HETATM   53  C35 UNL     1      -8.549  -3.282   1.055  1.00  0.00           C  
HETATM   54  N11 UNL     1      -8.254  -2.008   1.458  1.00  0.00           N  
HETATM   55  C36 UNL     1      -6.471   2.113  -0.016  1.00  0.00           C  
HETATM   56  O9  UNL     1      -5.187   2.378  -0.081  1.00  0.00           O  
HETATM   57  N12 UNL     1      -7.381   3.179  -0.088  1.00  0.00           N  
HETATM   58  C37 UNL     1      -8.799   3.279  -0.010  1.00  0.00           C  
HETATM   59  C38 UNL     1      -9.089   4.715   0.404  1.00  0.00           C  
HETATM   60  C39 UNL     1      -7.730   5.324   0.683  1.00  0.00           C  
HETATM   61  C40 UNL     1      -6.894   4.565  -0.318  1.00  0.00           C  
HETATM   62  C41 UNL     1      -7.224   5.021  -1.687  1.00  0.00           C  
HETATM   63  O10 UNL     1      -7.828   4.288  -2.502  1.00  0.00           O  
HETATM   64  O11 UNL     1      -6.853   6.292  -2.068  1.00  0.00           O  
HETATM   65  H1  UNL     1      -6.195  -3.252   3.630  1.00  0.00           H  
HETATM   66  H2  UNL     1      -6.420  -4.635   2.550  1.00  0.00           H  
HETATM   67  H3  UNL     1      -4.932  -4.561   3.661  1.00  0.00           H  
HETATM   68  H4  UNL     1      -5.668  -2.936   1.143  1.00  0.00           H  
HETATM   69  H5  UNL     1      -4.158  -3.910   1.445  1.00  0.00           H  
HETATM   70  H6  UNL     1      -5.087  -1.395   2.996  1.00  0.00           H  
HETATM   71  H7  UNL     1      -2.565  -3.195   3.170  1.00  0.00           H  
HETATM   72  H8  UNL     1      -2.770  -1.585   3.933  1.00  0.00           H  
HETATM   73  H9  UNL     1      -3.810  -2.956   4.451  1.00  0.00           H  
HETATM   74  H10 UNL     1      -3.225  -0.259   1.957  1.00  0.00           H  
HETATM   75  H11 UNL     1      -2.561  -2.902   0.693  1.00  0.00           H  
HETATM   76  H12 UNL     1       0.278  -2.112   0.045  1.00  0.00           H  
HETATM   77  H13 UNL     1      -1.158  -1.630  -2.638  1.00  0.00           H  
HETATM   78  H14 UNL     1       0.383  -2.441  -2.353  1.00  0.00           H  
HETATM   79  H15 UNL     1      -3.298  -2.954  -2.271  1.00  0.00           H  
HETATM   80  H16 UNL     1      -4.271  -5.246  -2.092  1.00  0.00           H  
HETATM   81  H17 UNL     1      -3.230  -7.717  -0.585  1.00  0.00           H  
HETATM   82  H18 UNL     1      -0.420  -6.824  -1.151  1.00  0.00           H  
HETATM   83  H19 UNL     1       0.548  -4.554  -1.336  1.00  0.00           H  
HETATM   84  H20 UNL     1      -0.125   0.492  -1.453  1.00  0.00           H  
HETATM   85  H21 UNL     1       2.256   1.711  -0.628  1.00  0.00           H  
HETATM   86  H22 UNL     1       4.313  -0.326  -1.602  1.00  0.00           H  
HETATM   87  H23 UNL     1       6.736   0.761  -1.261  1.00  0.00           H  
HETATM   88  H24 UNL     1       5.861  -0.719   1.351  1.00  0.00           H  
HETATM   89  H25 UNL     1       5.566  -1.259  -0.294  1.00  0.00           H  
HETATM   90  H26 UNL     1       7.270  -2.572   0.708  1.00  0.00           H  
HETATM   91  H27 UNL     1       8.058  -1.654  -0.611  1.00  0.00           H  
HETATM   92  H28 UNL     1       9.403  -2.037   1.421  1.00  0.00           H  
HETATM   93  H29 UNL     1       8.320  -1.058   2.398  1.00  0.00           H  
HETATM   94  H30 UNL     1      11.321  -2.127   0.089  1.00  0.00           H  
HETATM   95  H31 UNL     1      11.652  -1.862   1.828  1.00  0.00           H  
HETATM   96  H32 UNL     1      12.002   1.045  -0.423  1.00  0.00           H  
HETATM   97  H33 UNL     1      12.003   1.500   1.284  1.00  0.00           H  
HETATM   98  H34 UNL     1       7.242   1.345   1.643  1.00  0.00           H  
HETATM   99  H35 UNL     1       7.472   4.448   1.465  1.00  0.00           H  
HETATM  100  H36 UNL     1       9.564   3.422   2.680  1.00  0.00           H  
HETATM  101  H37 UNL     1       7.938   2.911   2.897  1.00  0.00           H  
HETATM  102  H38 UNL     1       8.836   5.335  -0.265  1.00  0.00           H  
HETATM  103  H39 UNL     1       9.861   5.160   1.169  1.00  0.00           H  
HETATM  104  H40 UNL     1      12.076   4.481   0.381  1.00  0.00           H  
HETATM  105  H41 UNL     1       1.316   1.439  -2.906  1.00  0.00           H  
HETATM  106  H42 UNL     1       3.038   3.155  -2.275  1.00  0.00           H  
HETATM  107  H43 UNL     1       4.317   2.138  -2.985  1.00  0.00           H  
HETATM  108  H44 UNL     1       2.970   2.718  -4.075  1.00  0.00           H  
HETATM  109  H45 UNL     1       2.205  -0.923  -3.107  1.00  0.00           H  
HETATM  110  H46 UNL     1       3.829  -0.173  -3.565  1.00  0.00           H  
HETATM  111  H47 UNL     1       2.326   0.120  -4.546  1.00  0.00           H  
HETATM  112  H48 UNL     1      -5.782   0.273   2.007  1.00  0.00           H  
HETATM  113  H49 UNL     1      -6.527   0.170  -0.883  1.00  0.00           H  
HETATM  114  H50 UNL     1      -8.881   0.724  -0.249  1.00  0.00           H  
HETATM  115  H51 UNL     1      -8.383   0.604   1.493  1.00  0.00           H  
HETATM  116  H52 UNL     1      -8.874  -1.611  -1.665  1.00  0.00           H  
HETATM  117  H53 UNL     1      -8.569  -4.182   1.641  1.00  0.00           H  
HETATM  118  H54 UNL     1      -8.004  -1.825   2.453  1.00  0.00           H  
HETATM  119  H55 UNL     1      -9.271   2.658   0.791  1.00  0.00           H  
HETATM  120  H56 UNL     1      -9.298   3.044  -0.979  1.00  0.00           H  
HETATM  121  H57 UNL     1      -9.620   4.727   1.399  1.00  0.00           H  
HETATM  122  H58 UNL     1      -9.675   5.271  -0.342  1.00  0.00           H  
HETATM  123  H59 UNL     1      -7.722   6.414   0.519  1.00  0.00           H  
HETATM  124  H60 UNL     1      -7.356   5.020   1.680  1.00  0.00           H  
HETATM  125  H61 UNL     1      -5.818   4.657  -0.087  1.00  0.00           H  
HETATM  126  H62 UNL     1      -7.571   7.032  -1.991  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4    5   70
CONECT    4   71   72   73
CONECT    5    6   45   74
CONECT    6    7   75
CONECT    7    8    8    9
CONECT    9   10   18   76
CONECT   10   11   77   78
CONECT   11   12   12   17
CONECT   12   13   79
CONECT   13   14   14   80
CONECT   14   15   16
CONECT   15   81
CONECT   16   17   17   82
CONECT   17   83
CONECT   18   19   84
CONECT   19   20   20   21
CONECT   21   22   42   85
CONECT   22   23   86
CONECT   23   24   24   25
CONECT   25   26   33   87
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   30
CONECT   30   31   32
CONECT   31   94   95
CONECT   32   96   97
CONECT   33   34   98
CONECT   34   35   35   36
CONECT   36   37   38   99
CONECT   37  100  101
CONECT   38   39  102  103
CONECT   39   40   40   41
CONECT   41  104
CONECT   42   43   44  105
CONECT   43  106  107  108
CONECT   44  109  110  111
CONECT   45   46   46   47
CONECT   47   48  112
CONECT   48   49   55  113
CONECT   49   50  114  115
CONECT   50   51   51   54
CONECT   51   52  116
CONECT   52   53   53
CONECT   53   54  117
CONECT   54  118
CONECT   55   56   56   57
CONECT   57   58   61
CONECT   58   59  119  120
CONECT   59   60  121  122
CONECT   60   61  123  124
CONECT   61   62  125
CONECT   62   63   63   64
CONECT   64  126
END

HMDB0248423
     RDKit          3D
Angiotensin (1-7)
126128  0  0  0  0  0  0  0  0999 V2000
   -5.6465   -4.0211    3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -3.2475    1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -2.0377    2.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3128   -2.5034    3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153   -1.2222    1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722   -1.8816    0.7590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -1.1131    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.1630    0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307   -1.5283   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540   -2.2880   -1.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -3.5749   -1.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573   -3.7907   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -5.0496   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -6.1366   -1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -7.4426   -1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -5.9505   -1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -4.6970   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -0.3370   -1.0318 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -0.3374   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -1.3296   -0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.8382   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    0.5289   -1.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    1.1934   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    2.1805    0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    0.6828   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761   -0.6822    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5809   -1.4980    0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052   -1.1386    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5048    0.0101    1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7896   -0.2050    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3024   -1.5202    0.9273 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6574    0.8541    0.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0879    1.6028    0.6525 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478    2.8583    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    3.1324   -1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2855    3.7251    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7269    3.0012    2.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3027    4.5596    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2684    3.7402   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8189    2.6767   -0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910    4.1393   -0.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829    1.1826   -2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372    2.3674   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -0.0407   -3.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501   -0.7135    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.9826   -0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163    0.0800    0.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517    0.6659    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1312    0.2883    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3532   -1.2069    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7144   -1.9785   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8374   -3.2612   -0.2753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5491   -3.2819    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2540   -2.0081    1.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4707    2.1134   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866    2.3784   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3809    3.1789   -0.0885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7991    3.2790   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0886    4.7147    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7303    5.3238    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8936    4.5645   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2243    5.0209   -1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8293   -0.1727   -3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    0.1196   -4.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    0.2730    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5269    0.1697   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8810    0.7245   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3826    0.6035    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8745   -1.6113   -1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0044   -1.8249    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2709    2.6579    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2980    3.0436   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6197    4.7273    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6746    5.2711   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7225    6.4141    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3561    5.0205    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178    4.6570   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5706    7.0319   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂N₁₂O₁₁

Average Molecular Weight

899.02

Monoisotopic Molecular Weight

898.466100864

IUPAC Name

1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl}pyrrolidine-2-carboxylic acid

Traditional Name

1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl}pyrrolidine-2-carboxylic 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)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a non-ribosomal peptide (CPD-12083 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-6.4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	10.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	379.74 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	227.89 m³·mol⁻¹	ChemAxon
Polarizability	92.61 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	288.881	30932474
DeepCCS	[M-H]-	287.158	30932474
DeepCCS	[M-2H]-	321.19	30932474
DeepCCS	[M+Na]+	295.228	30932474
AllCCS	[M+H]+	292.6	32859911
AllCCS	[M+H-H2O]+	293.0	32859911
AllCCS	[M+NH4]+	292.1	32859911
AllCCS	[M+Na]+	292.0	32859911
AllCCS	[M-H]-	284.2	32859911
AllCCS	[M+Na-2H]-	289.1	32859911
AllCCS	[M+HCOO]-	294.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.6617 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.6 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	907.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	167.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	393.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	410.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1370.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	848.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	319.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1143.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	261.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	422.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	965.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	322.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Angiotensin (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)N1CCCC1C(O)=O	6017.0	Standard polar	33892256
Angiotensin (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)N1CCCC1C(O)=O	4467.3	Standard non polar	33892256
Angiotensin (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)N1CCCC1C(O)=O	7679.6	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 - Angiotensin (1-7) 10V, Positive-QTOF	splash10-008a-0192022180-b3fb6a703f25127f229c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin (1-7) 20V, Positive-QTOF	splash10-0f8c-0894114080-a46e24fe7a3012ed786f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin (1-7) 40V, Positive-QTOF	splash10-024r-6920000000-a174cf0c78124dfe909f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin (1-7) 10V, Negative-QTOF	splash10-0002-2000000090-b6e41d7ff037574228f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin (1-7) 20V, Negative-QTOF	splash10-004r-3225011190-b2a94f5e0d6d09d25fb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Angiotensin (1-7) 40V, Negative-QTOF	splash10-03dr-4952041440-5cd9a1085f77b3dbe8d8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 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	¹H NMR Spectrum (1D, 500 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, 600 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, 700 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, 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	¹H NMR Spectrum (1D, 900 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

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

3290126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Angiotensin (1-7)

METLIN ID

Not Available

PubChem Compound

4075169

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 Angiotensin (1-7) (HMDB0248423)

MOL for HMDB0248423 (Angiotensin (1-7))

3D MOL for HMDB0248423 (Angiotensin (1-7))

3D SDF for HMDB0248423 (Angiotensin (1-7))

3D-SDF for HMDB0248423 (Angiotensin (1-7))

PDB for HMDB0248423 (Angiotensin (1-7))

3D PDB for HMDB0248423 (Angiotensin (1-7))

SMILES for HMDB0248423 (Angiotensin (1-7))

INCHI for HMDB0248423 (Angiotensin (1-7))

Structure for HMDB0248423 (Angiotensin (1-7))

3D Structure for HMDB0248423 (Angiotensin (1-7))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra