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Showing metabocard for Angiotensin I (HMDB0061196)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-09-03 20:05:23 UTC
Update Date2021-09-14 15:44:38 UTC
HMDB IDHMDB0061196
Secondary Accession Numbers
  • HMDB61196
Metabolite Identification
Common NameAngiotensin I
DescriptionAngiotensin I appears to have no biological activity and exists solely as a precursor to angiotensin 2. Angiotensin I is formed by the action of renin on angiotensinogen. Renin cleaves the peptide bond between the leucine (Leu) and valine (Val) residues on angiotensinogen, creating the ten-amino acid peptide (des-Asp) angiotensin I. Renin is produced in the kidneys in response to renal sympathetic activity, decreased intrarenal blood pressure at the juxtaglomerular cells, or decreased delivery of Na+ and Cl- to the macula densa.[3] If less Na+ is sensed by the macula densa, renin release by juxtaglomerular cells is increased. (Wikipedia )
Structure
Data?1563866157
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061196 (Angiotensin I)

3081372
  Mrv0541 09031313062D          

 93 97  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0061196 (Angiotensin I)

HMDB0061196
     RDKit          3D
Angiotensin I
182186  0  0  0  0  0  0  0  0999 V2000
   -2.7222    2.4665    6.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    1.0421    6.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    0.2209    5.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7851   -1.1986    5.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    0.2146    4.3786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1122   -0.2635    4.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -1.5330    4.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650   -2.4599    4.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0061196 (Angiotensin I)

3081372
  Mrv0541 09031313062D          

 93 97  0  0  1  0            999 V2000
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    1.8485   -4.8782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5319    2.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0364   -1.3737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    3.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6971    3.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2493   -1.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4243   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -2.4329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4232   -1.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.3755   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0061196

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1

> <INCHI_KEY>
ORWYRWWVDCYOMK-HBZPZAIKSA-N

> <FORMULA>
C62H89N17O14

> <MOLECULAR_WEIGHT>
1296.4756

> <EXACT_MASS>
1295.677490641

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
134.563986444467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-5.94992890641015

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.689703208767446

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.087644667069023

> <JCHEM_PKA_STRONGEST_BASIC>
10.828789003917986

> <JCHEM_POLAR_SURFACE_AREA>
495.7199999999997

> <JCHEM_REFRACTIVITY>
335.63950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061196 (Angiotensin I)

HMDB0061196
     RDKit          3D
Angiotensin I
182186  0  0  0  0  0  0  0  0999 V2000
   -2.7222    2.4665    6.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    1.0421    6.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    0.2209    5.4696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7851   -1.1986    5.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    0.2146    4.3786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1122   -0.2635    4.7889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -1.5330    4.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650   -2.4599    4.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -1.6846    5.1619 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6308   -0.6843    4.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -0.6832    4.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -1.5965    3.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -1.6581    4.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343   -0.7749    4.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -0.8152    5.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    0.1344    5.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6747    0.1760    5.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.9150    5.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -4.0609    4.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -4.1343    3.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -5.2590    4.5090 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8206   -5.6181    3.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666   -6.9517    2.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -7.9659    3.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -7.0932    1.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7899   -7.6618    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323   -7.7007   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8781   -8.2308   -1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -8.2820   -3.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -7.4770   -3.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -7.8474   -4.7865 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337   -6.2023   -3.0793 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538   -7.8939    1.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369   -7.3017    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2297   -6.0601    1.1000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -8.0020    1.5151 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2818   -9.3987    1.7802 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3759   -7.8777    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441   -8.6115    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8085   -9.1906    1.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6514   -8.6842   -0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -5.0973    5.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516   -6.2747    5.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648   -5.0818    6.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    1.4724    3.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    2.0109    3.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228    2.2128    2.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    3.4192    2.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3058    3.0822    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035    2.2021    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.8722   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    1.0607   -1.7855 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0061196 (Angiotensin I)

HEADER    PROTEIN                                 03-SEP-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3081372                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-13         0                                  
HETATM    1  O   UNK     0      16.170  -4.702   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      14.349  -5.742   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      19.765  -0.470   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.878  -6.692   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.132  -3.900   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.320  -2.430   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      27.727   0.331   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      32.093  -3.098   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.427  -1.229   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.078  -1.519   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      19.456   2.594   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      35.689   1.133   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      41.151   0.135   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      40.055  -2.297   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      14.611  -2.537   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      11.697  -5.452   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      18.669  -2.902   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      22.573  -1.735   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      14.945  -0.043   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       7.804  -4.251   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      26.631  -2.101   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      15.216   2.434   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       3.742  -4.581   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      30.535  -0.934   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       3.331  -6.617   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      34.593  -1.299   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       3.451  -9.106   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      32.726   3.930   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      37.401  -2.564   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      33.822   6.362   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      31.168   6.095   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.274  -3.301   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.134  -2.266   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.767  -0.861   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.298  -1.029   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.015  -3.169   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.107  -4.832   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.265  -2.270   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.592  -0.765   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.455  -4.541   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.323  -2.635   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.478  -4.167   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.919  -2.002   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.452   0.271   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.623  -3.011   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.882  -4.800   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.045  -5.162   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.228  -5.067   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.381  -2.100   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.620   1.802   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.977  -2.368   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.227  -1.468   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.394  -4.871   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.036  -6.332   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      25.073   0.064   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.180   1.294   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.226  -6.402   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.971  -2.720   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.549  -0.569   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      29.285  -1.833   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.152  -3.961   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      29.439  -3.366   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      27.881  -1.201   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.669   0.697   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.817  -7.022   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.730  -1.809   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.307   0.342   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.501  -3.670   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.091  -4.290   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.897  -0.279   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      28.190  -4.265   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      30.843  -3.998   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      33.189  -0.667   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.151  -3.380   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      31.939  -1.566   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      22.419  -0.203   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      23.515   2.229   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      33.035   0.866   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.891  -8.560   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.668  -2.139   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      31.631   1.498   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -1.561  -4.000   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       0.017  -1.849   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      21.015   0.430   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      22.110   2.861   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       2.487  -7.905   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      20.861   1.962   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      31.476   3.031   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      35.843  -0.399   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      37.247  -1.032   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      38.497  -0.132   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      39.901  -0.765   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      32.572   5.462   0.000  0.00  0.00           C+0
CONECT    1   36                                                            
CONECT    2   37                                                            
CONECT    3   43                                                            
CONECT    4   47                                                            
CONECT    5   51                                                            
CONECT    6   61                                                            
CONECT    7   63                                                            
CONECT    8   75                                                            
CONECT    9   80                                                            
CONECT   10   80                                                            
CONECT   11   87                                                            
CONECT   12   89                                                            
CONECT   13   92                                                            
CONECT   14   92                                                            
CONECT   15   32   35   36                                                  
CONECT   16   37   40                                                       
CONECT   17   38   43                                                       
CONECT   18   41   51                                                       
CONECT   19   44   56                                                       
CONECT   20   47   53                                                       
CONECT   21   52   63                                                       
CONECT   22   50   56                                                       
CONECT   23   61   68                                                       
CONECT   24   60   75                                                       
CONECT   25   65   86                                                       
CONECT   26   73   89                                                       
CONECT   27   79   86                                                       
CONECT   28   88   93                                                       
CONECT   29   90                                                            
CONECT   30   93                                                            
CONECT   31   93                                                            
CONECT   32   15   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   15   34                                                       
CONECT   36    1   15   38                                                  
CONECT   37    2   16   32                                                  
CONECT   38   17   36   39                                                  
CONECT   39   38   44                                                       
CONECT   40   16   45   47                                                  
CONECT   41   18   42   43                                                  
CONECT   42   41   46   48                                                  
CONECT   43    3   17   41                                                  
CONECT   44   19   39   50                                                  
CONECT   45   40   49                                                       
CONECT   46   42   54                                                       
CONECT   47    4   20   40                                                  
CONECT   48   42                                                            
CONECT   49   45   58   59                                                  
CONECT   50   22   44                                                       
CONECT   51    5   18   52                                                  
CONECT   52   21   51   55                                                  
CONECT   53   20   57   61                                                  
CONECT   54   46                                                            
CONECT   55   52   64                                                       
CONECT   56   19   22                                                       
CONECT   57   53   65                                                       
CONECT   58   49   66                                                       
CONECT   59   49   67                                                       
CONECT   60   24   62   63                                                  
CONECT   61    6   23   53                                                  
CONECT   62   60   71   72                                                  
CONECT   63    7   21   60                                                  
CONECT   64   55   76   77                                                  
CONECT   65   25   57   79                                                  
CONECT   66   58   70                                                       
CONECT   67   59   70                                                       
CONECT   68   23   69   80                                                  
CONECT   69   68   74                                                       
CONECT   70   66   67                                                       
CONECT   71   62                                                            
CONECT   72   62                                                            
CONECT   73   26   75   78                                                  
CONECT   74   69   82   83                                                  
CONECT   75    8   24   73                                                  
CONECT   76   64   84                                                       
CONECT   77   64   85                                                       
CONECT   78   73   81                                                       
CONECT   79   27   65                                                       
CONECT   80    9   10   68                                                  
CONECT   81   78   88                                                       
CONECT   82   74                                                            
CONECT   83   74                                                            
CONECT   84   76   87                                                       
CONECT   85   77   87                                                       
CONECT   86   25   27                                                       
CONECT   87   11   84   85                                                  
CONECT   88   28   81                                                       
CONECT   89   12   26   90                                                  
CONECT   90   29   89   91                                                  
CONECT   91   90   92                                                       
CONECT   92   13   14   91                                                  
CONECT   93   28   30   31                                                  
MASTER        0    0    0    0    0    0    0    0   93    0  194    0
END
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3D PDB for HMDB0061196 (Angiotensin I)

COMPND    HMDB0061196
HETATM    1  C1  UNL     1      -2.722   2.466   6.390  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.106   1.042   6.683  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.418   0.221   5.470  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.785  -1.199   5.829  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.416   0.215   4.379  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.112  -0.263   4.789  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.544  -1.533   4.674  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.165  -2.460   4.186  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.829  -1.685   5.162  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.631  -0.684   4.261  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.060  -0.683   4.530  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.865  -1.597   3.847  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.217  -1.658   4.003  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.834  -0.775   4.881  1.00  0.00           C  
HETATM   15  O2  UNL     1       7.207  -0.815   5.064  1.00  0.00           O  
HETATM   16  C13 UNL     1       5.069   0.134   5.568  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.675   0.176   5.387  1.00  0.00           C  
HETATM   18  N2  UNL     1       1.498  -2.915   5.153  1.00  0.00           N  
HETATM   19  C15 UNL     1       1.404  -4.061   4.359  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.567  -4.134   3.440  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.285  -5.259   4.509  1.00  0.00           C  
HETATM   22  N3  UNL     1       2.821  -5.618   3.228  1.00  0.00           N  
HETATM   23  C17 UNL     1       3.167  -6.952   2.886  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.042  -7.966   3.612  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.746  -7.093   1.514  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.790  -7.662   0.498  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.632  -7.701  -0.797  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.878  -8.231  -1.966  1.00  0.00           C  
HETATM   29  N4  UNL     1       3.717  -8.282  -3.116  1.00  0.00           N  
HETATM   30  C22 UNL     1       4.536  -7.477  -3.611  1.00  0.00           C  
HETATM   31  N5  UNL     1       5.227  -7.847  -4.787  1.00  0.00           N  
HETATM   32  N6  UNL     1       4.834  -6.202  -3.079  1.00  0.00           N  
HETATM   33  N7  UNL     1       4.954  -7.894   1.639  1.00  0.00           N  
HETATM   34  C23 UNL     1       6.237  -7.302   1.413  1.00  0.00           C  
HETATM   35  O5  UNL     1       6.230  -6.060   1.100  1.00  0.00           O  
HETATM   36  C24 UNL     1       7.527  -8.002   1.515  1.00  0.00           C  
HETATM   37  N8  UNL     1       7.282  -9.399   1.780  1.00  0.00           N  
HETATM   38  C25 UNL     1       8.376  -7.878   0.289  1.00  0.00           C  
HETATM   39  C26 UNL     1       9.644  -8.612   0.507  1.00  0.00           C  
HETATM   40  O6  UNL     1       9.808  -9.191   1.630  1.00  0.00           O  
HETATM   41  O7  UNL     1      10.651  -8.684  -0.464  1.00  0.00           O  
HETATM   42  C27 UNL     1       3.288  -5.097   5.604  1.00  0.00           C  
HETATM   43  C28 UNL     1       4.252  -6.275   5.740  1.00  0.00           C  
HETATM   44  C29 UNL     1       2.465  -5.082   6.920  1.00  0.00           C  
HETATM   45  C30 UNL     1      -2.273   1.472   3.631  1.00  0.00           C  
HETATM   46  O8  UNL     1      -1.106   2.011   3.502  1.00  0.00           O  
HETATM   47  N9  UNL     1      -3.323   2.213   2.988  1.00  0.00           N  
HETATM   48  C31 UNL     1      -3.065   3.419   2.294  1.00  0.00           C  
HETATM   49  C32 UNL     1      -2.306   3.082   0.971  1.00  0.00           C  
HETATM   50  C33 UNL     1      -3.004   2.202   0.063  1.00  0.00           C  
HETATM   51  C34 UNL     1      -2.469   1.872  -1.191  1.00  0.00           C  
HETATM   52  N10 UNL     1      -3.328   1.061  -1.785  1.00  0.00           N  
HETATM   53  C35 UNL     1      -4.356   0.875  -0.974  1.00  0.00           C  
HETATM   54  N11 UNL     1      -4.163   1.575   0.174  1.00  0.00           N  
HETATM   55  C36 UNL     1      -4.095   4.325   1.906  1.00  0.00           C  
HETATM   56  O9  UNL     1      -5.297   4.033   1.802  1.00  0.00           O  
HETATM   57  N12 UNL     1      -3.736   5.692   1.595  1.00  0.00           N  
HETATM   58  C37 UNL     1      -2.471   6.262   1.929  1.00  0.00           C  
HETATM   59  C38 UNL     1      -2.315   7.470   1.013  1.00  0.00           C  
HETATM   60  C39 UNL     1      -3.767   7.937   0.868  1.00  0.00           C  
HETATM   61  C40 UNL     1      -4.488   6.634   0.820  1.00  0.00           C  
HETATM   62  C41 UNL     1      -4.811   6.128  -0.515  1.00  0.00           C  
HETATM   63  O10 UNL     1      -5.004   4.900  -0.677  1.00  0.00           O  
HETATM   64  N13 UNL     1      -4.929   6.911  -1.721  1.00  0.00           N  
HETATM   65  C42 UNL     1      -5.272   6.254  -2.978  1.00  0.00           C  
HETATM   66  C43 UNL     1      -6.586   6.834  -3.480  1.00  0.00           C  
HETATM   67  C44 UNL     1      -7.072   6.254  -4.739  1.00  0.00           C  
HETATM   68  C45 UNL     1      -7.870   5.113  -4.725  1.00  0.00           C  
HETATM   69  C46 UNL     1      -8.359   4.559  -5.898  1.00  0.00           C  
HETATM   70  C47 UNL     1      -8.078   5.108  -7.116  1.00  0.00           C  
HETATM   71  C48 UNL     1      -7.292   6.236  -7.167  1.00  0.00           C  
HETATM   72  C49 UNL     1      -6.817   6.769  -5.985  1.00  0.00           C  
HETATM   73  C50 UNL     1      -4.174   6.419  -4.007  1.00  0.00           C  
HETATM   74  O11 UNL     1      -3.650   7.546  -4.035  1.00  0.00           O  
HETATM   75  N14 UNL     1      -3.805   5.357  -4.838  1.00  0.00           N  
HETATM   76  C51 UNL     1      -2.877   5.174  -5.868  1.00  0.00           C  
HETATM   77  C52 UNL     1      -2.227   6.319  -6.560  1.00  0.00           C  
HETATM   78  C53 UNL     1      -3.181   7.172  -7.291  1.00  0.00           C  
HETATM   79  C54 UNL     1      -3.637   6.761  -8.564  1.00  0.00           C  
HETATM   80  N15 UNL     1      -4.428   7.698  -9.038  1.00  0.00           N  
HETATM   81  C55 UNL     1      -4.502   8.674  -8.145  1.00  0.00           C  
HETATM   82  N16 UNL     1      -3.736   8.345  -7.081  1.00  0.00           N  
HETATM   83  C56 UNL     1      -1.792   4.238  -5.445  1.00  0.00           C  
HETATM   84  O12 UNL     1      -1.307   4.327  -4.307  1.00  0.00           O  
HETATM   85  N17 UNL     1      -1.301   3.233  -6.344  1.00  0.00           N  
HETATM   86  C57 UNL     1      -0.193   2.318  -5.947  1.00  0.00           C  
HETATM   87  C58 UNL     1      -0.732   1.342  -4.985  1.00  0.00           C  
HETATM   88  C59 UNL     1       0.083   0.283  -4.393  1.00  0.00           C  
HETATM   89  C60 UNL     1       0.665  -0.774  -5.261  1.00  0.00           C  
HETATM   90  C61 UNL     1       1.230   0.916  -3.527  1.00  0.00           C  
HETATM   91  C62 UNL     1       0.608   1.929  -7.060  1.00  0.00           C  
HETATM   92  O13 UNL     1       0.274   2.273  -8.251  1.00  0.00           O  
HETATM   93  O14 UNL     1       1.754   1.193  -6.978  1.00  0.00           O  
HETATM   94  H1  UNL     1      -2.808   3.104   7.314  1.00  0.00           H  
HETATM   95  H2  UNL     1      -1.648   2.562   6.114  1.00  0.00           H  
HETATM   96  H3  UNL     1      -3.416   2.939   5.673  1.00  0.00           H  
HETATM   97  H4  UNL     1      -4.060   1.093   7.273  1.00  0.00           H  
HETATM   98  H5  UNL     1      -2.380   0.545   7.367  1.00  0.00           H  
HETATM   99  H6  UNL     1      -4.362   0.645   5.026  1.00  0.00           H  
HETATM  100  H7  UNL     1      -4.776  -1.260   6.341  1.00  0.00           H  
HETATM  101  H8  UNL     1      -3.045  -1.503   6.627  1.00  0.00           H  
HETATM  102  H9  UNL     1      -3.818  -1.874   4.974  1.00  0.00           H  
HETATM  103  H10 UNL     1      -2.794  -0.561   3.651  1.00  0.00           H  
HETATM  104  H11 UNL     1      -0.508   0.494   5.271  1.00  0.00           H  
HETATM  105  H12 UNL     1       0.912  -1.218   6.198  1.00  0.00           H  
HETATM  106  H13 UNL     1       1.426  -0.930   3.196  1.00  0.00           H  
HETATM  107  H14 UNL     1       1.246   0.342   4.412  1.00  0.00           H  
HETATM  108  H15 UNL     1       3.428  -2.327   3.147  1.00  0.00           H  
HETATM  109  H16 UNL     1       5.867  -2.372   3.471  1.00  0.00           H  
HETATM  110  H17 UNL     1       7.782  -1.470   4.576  1.00  0.00           H  
HETATM  111  H18 UNL     1       5.583   0.814   6.245  1.00  0.00           H  
HETATM  112  H19 UNL     1       3.082   0.912   5.949  1.00  0.00           H  
HETATM  113  H20 UNL     1       2.281  -2.957   5.933  1.00  0.00           H  
HETATM  114  H21 UNL     1       1.651  -6.134   4.834  1.00  0.00           H  
HETATM  115  H22 UNL     1       2.959  -4.862   2.534  1.00  0.00           H  
HETATM  116  H23 UNL     1       3.978  -6.068   1.156  1.00  0.00           H  
HETATM  117  H24 UNL     1       2.455  -8.679   0.692  1.00  0.00           H  
HETATM  118  H25 UNL     1       1.965  -6.929   0.362  1.00  0.00           H  
HETATM  119  H26 UNL     1       4.577  -8.190  -0.583  1.00  0.00           H  
HETATM  120  H27 UNL     1       3.851  -6.611  -0.986  1.00  0.00           H  
HETATM  121  H28 UNL     1       2.491  -9.268  -1.782  1.00  0.00           H  
HETATM  122  H29 UNL     1       2.010  -7.555  -2.168  1.00  0.00           H  
HETATM  123  H30 UNL     1       5.213  -7.238  -5.613  1.00  0.00           H  
HETATM  124  H31 UNL     1       5.746  -8.742  -4.801  1.00  0.00           H  
HETATM  125  H32 UNL     1       5.634  -6.020  -2.411  1.00  0.00           H  
HETATM  126  H33 UNL     1       4.279  -5.323  -3.310  1.00  0.00           H  
HETATM  127  H34 UNL     1       4.905  -8.882   1.887  1.00  0.00           H  
HETATM  128  H35 UNL     1       8.153  -7.629   2.360  1.00  0.00           H  
HETATM  129  H36 UNL     1       7.756  -9.741   2.634  1.00  0.00           H  
HETATM  130  H37 UNL     1       7.578 -10.025   0.985  1.00  0.00           H  
HETATM  131  H38 UNL     1       7.860  -8.208  -0.640  1.00  0.00           H  
HETATM  132  H39 UNL     1       8.664  -6.789   0.209  1.00  0.00           H  
HETATM  133  H40 UNL     1      11.293  -7.890  -0.468  1.00  0.00           H  
HETATM  134  H41 UNL     1       3.813  -4.152   5.519  1.00  0.00           H  
HETATM  135  H42 UNL     1       3.676  -7.152   6.038  1.00  0.00           H  
HETATM  136  H43 UNL     1       4.900  -5.989   6.622  1.00  0.00           H  
HETATM  137  H44 UNL     1       4.838  -6.415   4.842  1.00  0.00           H  
HETATM  138  H45 UNL     1       1.392  -4.986   6.700  1.00  0.00           H  
HETATM  139  H46 UNL     1       2.585  -6.115   7.374  1.00  0.00           H  
HETATM  140  H47 UNL     1       2.879  -4.401   7.662  1.00  0.00           H  
HETATM  141  H48 UNL     1      -4.258   1.813   3.092  1.00  0.00           H  
HETATM  142  H49 UNL     1      -2.266   3.970   2.899  1.00  0.00           H  
HETATM  143  H50 UNL     1      -2.154   4.048   0.410  1.00  0.00           H  
HETATM  144  H51 UNL     1      -1.310   2.718   1.234  1.00  0.00           H  
HETATM  145  H52 UNL     1      -1.513   2.246  -1.577  1.00  0.00           H  
HETATM  146  H53 UNL     1      -5.241   0.265  -1.150  1.00  0.00           H  
HETATM  147  H54 UNL     1      -4.870   1.564   0.967  1.00  0.00           H  
HETATM  148  H55 UNL     1      -1.585   5.657   1.889  1.00  0.00           H  
HETATM  149  H56 UNL     1      -2.526   6.632   3.002  1.00  0.00           H  
HETATM  150  H57 UNL     1      -1.850   7.233   0.048  1.00  0.00           H  
HETATM  151  H58 UNL     1      -1.736   8.226   1.604  1.00  0.00           H  
HETATM  152  H59 UNL     1      -4.016   8.518   1.806  1.00  0.00           H  
HETATM  153  H60 UNL     1      -3.842   8.572  -0.014  1.00  0.00           H  
HETATM  154  H61 UNL     1      -5.462   6.827   1.392  1.00  0.00           H  
HETATM  155  H62 UNL     1      -4.770   7.911  -1.689  1.00  0.00           H  
HETATM  156  H63 UNL     1      -5.427   5.188  -2.782  1.00  0.00           H  
HETATM  157  H64 UNL     1      -6.487   7.944  -3.642  1.00  0.00           H  
HETATM  158  H65 UNL     1      -7.373   6.733  -2.699  1.00  0.00           H  
HETATM  159  H66 UNL     1      -8.142   4.612  -3.788  1.00  0.00           H  
HETATM  160  H67 UNL     1      -8.973   3.673  -5.843  1.00  0.00           H  
HETATM  161  H68 UNL     1      -8.444   4.695  -8.050  1.00  0.00           H  
HETATM  162  H69 UNL     1      -7.081   6.667  -8.144  1.00  0.00           H  
HETATM  163  H70 UNL     1      -6.216   7.661  -6.068  1.00  0.00           H  
HETATM  164  H71 UNL     1      -4.379   4.421  -4.643  1.00  0.00           H  
HETATM  165  H72 UNL     1      -3.484   4.689  -6.741  1.00  0.00           H  
HETATM  166  H73 UNL     1      -1.505   5.885  -7.302  1.00  0.00           H  
HETATM  167  H74 UNL     1      -1.585   6.913  -5.865  1.00  0.00           H  
HETATM  168  H75 UNL     1      -3.377   5.815  -9.066  1.00  0.00           H  
HETATM  169  H76 UNL     1      -5.066   9.621  -8.202  1.00  0.00           H  
HETATM  170  H77 UNL     1      -3.589   8.937  -6.222  1.00  0.00           H  
HETATM  171  H78 UNL     1      -1.748   3.175  -7.279  1.00  0.00           H  
HETATM  172  H79 UNL     1       0.427   3.035  -5.279  1.00  0.00           H  
HETATM  173  H80 UNL     1      -1.241   1.880  -4.115  1.00  0.00           H  
HETATM  174  H81 UNL     1      -1.638   0.863  -5.481  1.00  0.00           H  
HETATM  175  H82 UNL     1      -0.535  -0.223  -3.599  1.00  0.00           H  
HETATM  176  H83 UNL     1       1.794  -0.810  -5.254  1.00  0.00           H  
HETATM  177  H84 UNL     1       0.432  -1.805  -4.807  1.00  0.00           H  
HETATM  178  H85 UNL     1       0.213  -0.837  -6.245  1.00  0.00           H  
HETATM  179  H86 UNL     1       1.437   0.267  -2.649  1.00  0.00           H  
HETATM  180  H87 UNL     1       2.146   0.954  -4.113  1.00  0.00           H  
HETATM  181  H88 UNL     1       0.858   1.875  -3.142  1.00  0.00           H  
HETATM  182  H89 UNL     1       2.053   0.465  -7.621  1.00  0.00           H  
CONECT    1    2   94   95   96
CONECT    2    3   97   98
CONECT    3    4    5   99
CONECT    4  100  101  102
CONECT    5    6   45  103
CONECT    6    7  104
CONECT    7    8    8    9
CONECT    9   10   18  105
CONECT   10   11  106  107
CONECT   11   12   12   17
CONECT   12   13  108
CONECT   13   14   14  109
CONECT   14   15   16
CONECT   15  110
CONECT   16   17   17  111
CONECT   17  112
CONECT   18   19  113
CONECT   19   20   20   21
CONECT   21   22   42  114
CONECT   22   23  115
CONECT   23   24   24   25
CONECT   25   26   33  116
CONECT   26   27  117  118
CONECT   27   28  119  120
CONECT   28   29  121  122
CONECT   29   30   30
CONECT   30   31   32
CONECT   31  123  124
CONECT   32  125  126
CONECT   33   34  127
CONECT   34   35   35   36
CONECT   36   37   38  128
CONECT   37  129  130
CONECT   38   39  131  132
CONECT   39   40   40   41
CONECT   41  133
CONECT   42   43   44  134
CONECT   43  135  136  137
CONECT   44  138  139  140
CONECT   45   46   46   47
CONECT   47   48  141
CONECT   48   49   55  142
CONECT   49   50  143  144
CONECT   50   51   51   54
CONECT   51   52  145
CONECT   52   53   53
CONECT   53   54  146
CONECT   54  147
CONECT   55   56   56   57
CONECT   57   58   61
CONECT   58   59  148  149
CONECT   59   60  150  151
CONECT   60   61  152  153
CONECT   61   62  154
CONECT   62   63   63   64
CONECT   64   65  155
CONECT   65   66   73  156
CONECT   66   67  157  158
CONECT   67   68   68   72
CONECT   68   69  159
CONECT   69   70   70  160
CONECT   70   71  161
CONECT   71   72   72  162
CONECT   72  163
CONECT   73   74   74   75
CONECT   75   76  164
CONECT   76   77   83  165
CONECT   77   78  166  167
CONECT   78   79   79   82
CONECT   79   80  168
CONECT   80   81   81
CONECT   81   82  169
CONECT   82  170
CONECT   83   84   84   85
CONECT   85   86  171
CONECT   86   87   91  172
CONECT   87   88  173  174
CONECT   88   89   90  175
CONECT   89  176  177  178
CONECT   90  179  180  181
CONECT   91   92   92   93
CONECT   93  182
END
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SMILES for HMDB0061196 (Angiotensin I)

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

INCHI for HMDB0061196 (Angiotensin I)

InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
I, angiotensinHMDB
5-Ile-angiotensin IMeSH
Chemical FormulaC62H89N17O14
Average Molecular Weight1296.4756
Monoisotopic Molecular Weight1295.677490641
IUPAC Name(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoic acid
Traditional Name(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1
InChI KeyORWYRWWVDCYOMK-HBZPZAIKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Leucine or derivatives
  • Isoleucine or derivatives
  • Aspartic acid or derivatives
  • Valine or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Amphetamine or derivatives
  • Imidazolyl carboxylic acid derivative
  • Pyrrolidine-2-carboxamide
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • 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
  • Pyrrolidine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Amino acid
  • Secondary carboxylic acid amide
  • Guanidine
  • Carboxamide group
  • Organic 1,3-dipolar compound
  • Azacycle
  • Carboximidamide
  • Organoheterocyclic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organooxygen compound
  • Amine
  • Hydrocarbon derivative
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP-0.46ALOGPS
logP-5.9ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.09ChemAxon
pKa (Strongest Basic)10.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area495.72 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity335.64 m³·mol⁻¹ChemAxon
Polarizability134.56 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+352.16230932474
DeepCCS[M-H]-350.50930932474
DeepCCS[M-2H]-384.54230932474
DeepCCS[M+Na]+358.31930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.57 minutes32390414
Predicted by Siyang on May 30, 202216.2204 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.47 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1666.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid147.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid228.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid193.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid155.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid505.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid534.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1578.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1120.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid613.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1570.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid328.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid431.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate290.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1054.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water177.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 10V, Positive-QTOFsplash10-004i-3291011000-bf81a8583fd1953f82782017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 20V, Positive-QTOFsplash10-007c-9431000000-de48d10365c91d1192912017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 40V, Positive-QTOFsplash10-007c-9122010000-cac1270e1a4710719cd32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 10V, Negative-QTOFsplash10-0ue9-1190000000-4bf06c87ede29afa5a9a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 20V, Negative-QTOFsplash10-0a59-3290000100-b0a2d5bcab7a43ba9bad2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 40V, Negative-QTOFsplash10-069u-9830212132-4b61e16724ed67543ce02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 10V, Positive-QTOFsplash10-00c1-1190002000-ee8c1ddd31418d57ffbd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 20V, Positive-QTOFsplash10-01tc-3792104002-194f1e238a8c6a6144672021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 40V, Positive-QTOFsplash10-004i-3900000100-13a78baff752d7bc1a082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 10V, Negative-QTOFsplash10-004l-1090000000-ec80012dab6f05d7a0ef2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 20V, Negative-QTOFsplash10-00c0-8591005000-0173951a0b75b433c0532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin I 40V, Negative-QTOFsplash10-03kc-9740220311-575dbcc18842231c2cad2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified<0.000386 uMAdolescent (13-18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.017 uMAdolescent (13-18 years old)FemaleRenal tubular acidosis, proximal, with ocular abnormalities and mental retardation details
Associated Disorders and Diseases
Disease References
Renal tubular acidosis, proximal, with ocular abnormalities and mental retardation
  1. Igarashi T, Ishii T, Watanabe K, Hayakawa H, Horio K, Sone Y, Ohga K: Persistent isolated proximal renal tubular acidosis--a systemic disease with a distinct clinical entity. Pediatr Nephrol. 1994 Feb;8(1):70-1. [PubMed:8142230 ]
Associated OMIM IDs
  • 604278 (Renal tubular acidosis, proximal, with ocular abnormalities and mental retardation)
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00873
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAngiotensin
METLIN IDNot Available
PubChem Compound3081372
PDB IDNot Available
ChEBI ID2718
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Renin
General function:
Involved in aspartic-type endopeptidase activity
Specific function:
Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney
Gene Name:
REN
Uniprot ID:
P00797
Molecular weight:
45057.1