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Showing metabocard for Angiotensin II (HMDB0001035)

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enzymes (9) Show 9 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2021-09-14 15:44:38 UTC
HMDB IDHMDB0001035
Secondary Accession Numbers
  • HMDB01035
Metabolite Identification
Common NameAngiotensin II
DescriptionAngiotensin II is a hormone that may act on the central nervous system to regulate renal sympathetic nerve activity, renal function, and, therefore, blood pressure. Angiotensin II is produced locally within the kidney and mediates tissue injury through a series of nonhemodynamic effects. angiotensin II is not only involved in the regulation of blood pressure, water and sodium homeostasis, and control of other neurohumoral systems, but also leads to excessive production of reactive oxygen species and to hypertrophy, proliferation, migration, and apoptosis of vascular cells. Angiotensin II is one of the main factors involved in hypertension-induced tissue damage. This peptide regulates the inflammatory process. Angiotensin II activates circulating cells, and participates in their adhesion to the activated endothelium and subsequent transmigration through the synthesis of adhesion molecules, chemokines and cytokines. Among the intracellular signals involved in angiotensin II-induced inflammation, the production of reactive oxygen species and the activation of nuclear factor-kappaB are the best known. Classical, well-defined actions of Angiotensin II in the brain include the regulation of hormone formation and release, the control of the central and peripheral sympathoadrenal systems, and the regulation of water and sodium intake. As a consequence of changes in the hormone, sympathetic and electrolyte systems, feedback mechanisms in turn modulate the activity of the brain Angiotensin II systems. There are two Angiotensin II systems in the brain. The discovery of brain Angiotensin II receptors located in neurons inside the blood brain barrier confirmed the existence of an endogenous brain Angiotensin II system, responding to Angiotensin II generated in and/or transported into the brain. In addition, Angiotensin II receptors in circumventricular organs and in cerebrovascular endothelial cells respond to circulating Angiotensin II of peripheral origin. Thus, the brain responds to both circulating and tissue Angiotensin II, and the two systems are integrated. (PMID: 17147923 , 16672146 , 16601568 , 16481883 , 16075377 ).
Structure
Data?1582752172
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001035 (Angiotensin II)


  Mrv0541 02231218532D          

 75 78  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0001035 (Angiotensin II)

HMDB0001035
     RDKit          3D
Angiotensin II
146149  0  0  0  0  0  0  0  0999 V2000
   -0.1941   -6.6378   -3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -6.2000   -2.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -5.6098   -1.3192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8367   -6.6028   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -4.2439   -1.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6374   -4.1010   -1.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -3.6409   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5365    0.0122   -0.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0152    1.3084    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    1.7738    1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    2.0516   -0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    3.3073    0.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9038    4.4791   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    4.6080   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0196    5.4159    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    5.5255   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952    4.8710   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    4.0874   -1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931    3.9518   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0001035 (Angiotensin II)


  Mrv0541 02231218532D          

 75 78  0  0  1  0            999 V2000
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 39  1  0  0  0  0
 35 41  1  6  0  0  0
 37 40  1  0  0  0  0
 37 44  1  0  0  0  0
 38 46  2  0  0  0  0
 39 45  1  0  0  0  0
 40 47  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 47 54  2  0  0  0  0
 47 55  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 53  1  0  0  0  0
 50 57  1  0  0  0  0
 50 58  1  0  0  0  0
 53 63  2  0  0  0  0
 53 64  1  0  0  0  0
 54 61  1  0  0  0  0
 55 62  2  0  0  0  0
 56 59  1  0  0  0  0
 56 60  1  0  0  0  0
 60 65  1  0  0  0  0
 61 66  2  0  0  0  0
 62 66  1  0  0  0  0
 63 67  1  0  0  0  0
 64 68  2  0  0  0  0
 65 69  1  0  0  0  0
 67 71  2  0  0  0  0
 68 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001035

> <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)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1

> <INCHI_KEY>
CZGUSIXMZVURDU-JZXHSEFVSA-N

> <FORMULA>
C50H71N13O12

> <MOLECULAR_WEIGHT>
1046.1786

> <EXACT_MASS>
1045.534514801

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
107.02263015013746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-5.273500997977861

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.758215892810698

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1501064182150276

> <JCHEM_PKA_STRONGEST_BASIC>
10.833637665559158

> <JCHEM_POLAR_SURFACE_AREA>
408.8399999999998

> <JCHEM_REFRACTIVITY>
269.8094

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0001035 (Angiotensin II)

HMDB0001035
     RDKit          3D
Angiotensin II
146149  0  0  0  0  0  0  0  0999 V2000
   -0.1941   -6.6378   -3.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -6.2000   -2.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -5.6098   -1.3192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8367   -6.6028   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716   -4.2439   -1.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6374   -4.1010   -1.4960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -3.6409   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -3.4042    0.6820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686   -3.3783   -0.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1733   -2.0210   -1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549   -2.0497   -2.6759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -2.5317   -3.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -2.5235   -5.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -2.0392   -5.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -2.0210   -6.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -1.5635   -4.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -1.5672   -3.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3755   -3.0356    0.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538   -2.1700    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851   -1.4859    0.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5688   -2.0159    2.7611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5996   -0.5723    3.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.0166    4.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -0.8894    4.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    1.3618    4.4575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7702    2.1880    3.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    2.2659    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223    2.8889    2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120    2.9000    0.6211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2963    2.6710    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5842    2.7027   -1.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420    2.3761    1.1132 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    1.4015    5.7070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    2.3026    6.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044    3.1425    6.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647    2.2955    7.9969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5371    1.0236    8.1240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077    3.3744    7.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    3.4188    9.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    2.7009   10.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    4.3008    9.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927   -2.6258    3.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9934   -4.0816    2.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0109   -2.3562    4.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -3.2896   -1.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -3.1947   -3.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -2.5031   -1.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -1.5346   -2.1046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3643   -0.4442   -2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.6453   -3.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    1.8150   -3.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    2.5978   -4.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    2.0182   -4.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708    0.8148   -4.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -0.9150   -1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -0.5852    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459   -0.6020   -1.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5863   -0.8448   -2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9824   -0.9984   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8874    0.2099   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.0122   -0.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0152    1.3084    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039    1.7738    1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0183    2.0516   -0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    3.3073    0.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9038    4.4791   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    4.6080   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0196    5.4159    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    5.5255   -0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0952    4.8710   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4483    4.0874   -1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931    3.9518   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    3.3311    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    2.3336    0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    4.4987    0.7058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -6.6650   -2.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -7.7160   -3.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -6.1089   -3.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -7.0823   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5479   -5.4797   -3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -5.5399   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -6.3064    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -6.7223   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673   -7.5844   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -3.9459   -0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038   -4.3192   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -4.0889   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -1.9055   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -1.2500   -0.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -2.9127   -3.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589   -2.9010   -5.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091   -1.1977   -7.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.1868   -4.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -1.1877   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942   -3.5671    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7296   -2.4738    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611    0.0012    2.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    1.9158    4.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655    3.2264    3.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398    1.7782    3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    2.8871    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270    1.2384    1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609    2.3638    2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6625    3.9855    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4978    3.0307   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    2.3976   -1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5232    3.0023    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9613    1.5244    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    0.7295    5.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.4227    8.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4984    0.8073    9.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    0.2332    7.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    4.3755    7.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    3.1652    7.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    4.0134    9.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7363   -2.0720    2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8343   -4.6605    3.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9990   -4.2970    2.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2076   -4.3049    2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   -2.8083    5.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326   -2.8628    5.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9865   -1.2826    4.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -2.5508   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -1.8606   -3.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -0.0151   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.8954   -2.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951    2.0082   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    2.3882   -5.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    0.1379   -4.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939    0.0889   -3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051   -1.7213   -3.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7877   -0.8994   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0158   -1.8911   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    0.1897   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8464    1.1045   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924   -0.6707    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    1.6918   -1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    3.5112    1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    5.3892   -0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636    4.2997   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    5.9249    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    6.1476    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    4.9752   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0016    3.5521   -2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    3.3185   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8023    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 21 42  1  0
 42 43  1  0
 42 44  1  0
  5 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 48 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 65 73  1  0
 73 74  2  0
 73 75  1  0
 17 11  1  0
 54 50  1  0
 61 57  1  0
 72 67  1  0
  1 76  1  0
  1 77  1  0
  1 78  1  0
  2 79  1  0
  2 80  1  0
  3 81  1  1
  4 82  1  0
  4 83  1  0
  4 84  1  0
  5 85  1  1
  6 86  1  0
  9 87  1  6
 10 88  1  0
 10 89  1  0
 12 90  1  0
 13 91  1  0
 15 92  1  0
 16 93  1  0
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 18 95  1  0
 21 96  1  1
 22 97  1  0
 25 98  1  1
 26 99  1  0
 26100  1  0
 27101  1  0
 27102  1  0
 28103  1  0
 28104  1  0
 31105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 33109  1  0
 36110  1  1
 37111  1  0
 37112  1  0
 38113  1  0
 38114  1  0
 41115  1  0
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 43117  1  0
 43118  1  0
 43119  1  0
 44120  1  0
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 44122  1  0
 47123  1  0
 48124  1  6
 49125  1  0
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 51127  1  0
 53128  1  0
 54129  1  0
 58130  1  0
 58131  1  0
 59132  1  0
 59133  1  0
 60134  1  0
 60135  1  0
 61136  1  1
 64137  1  0
 65138  1  1
 66139  1  0
 66140  1  0
 68141  1  0
 69142  1  0
 70143  1  0
 71144  1  0
 72145  1  0
 75146  1  0
M  END
Download

PDB for HMDB0001035 (Angiotensin II)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      17.692 -10.937   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      19.697  -6.868   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      19.026 -16.327   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.158  -7.265   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.361 -17.867   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.982  -9.802   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      25.695 -18.637   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      29.696 -22.487   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.694 -27.107   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      33.697 -18.637   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      39.032 -20.177   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      37.698 -22.487   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      20.360 -10.937   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      20.360 -14.017   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      17.912  -8.850   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      21.694 -17.867   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      14.952 -13.873   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      24.361 -20.947   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      14.691 -11.395   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      28.362 -20.177   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      32.363 -20.947   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      33.697 -15.557   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      35.031 -22.487   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      35.031 -13.247   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      32.363 -13.247   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      20.521  -9.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.027  -9.085   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.797 -10.418   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.767 -11.563   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.026 -11.707   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.026 -13.247   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.376  -8.374   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.692 -14.017   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.694 -16.327   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.027 -15.557   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.360 -15.557   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.767  -7.820   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.359 -13.247   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.027 -14.017   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.087  -6.313   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.361 -16.327   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.027 -20.177   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.027 -18.637   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.303  -8.296   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.361 -13.247   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.198 -11.715   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.943  -5.283   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.028 -20.947   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.694 -20.947   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.028 -22.487   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.695 -20.177   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.921 -12.729   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.694 -22.487   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.263  -3.777   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.478  -5.759   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.030 -20.177   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.695 -23.257   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.362 -23.257   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.696 -20.947   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      31.030 -18.637   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.119  -2.746   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.334  -4.728   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      23.027 -23.257   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.360 -23.257   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.363 -17.867   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.654  -3.222   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.027 -24.797   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      20.360 -24.797   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      32.363 -16.327   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      33.697 -20.177   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      21.694 -25.567   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      35.031 -20.947   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      36.364 -20.177   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      37.698 -20.947   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      33.697 -14.017   0.000  0.00  0.00           C+0
CONECT    1   30                                                            
CONECT    2   32                                                            
CONECT    3   36                                                            
CONECT    4   44                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   51                                                            
CONECT    8   59                                                            
CONECT    9   71                                                            
CONECT   10   70                                                            
CONECT   11   74                                                            
CONECT   12   74                                                            
CONECT   13   26   29   30                                                  
CONECT   14   31   36                                                       
CONECT   15   32   37                                                       
CONECT   16   34   43                                                       
CONECT   17   38   52                                                       
CONECT   18   42   51                                                       
CONECT   19   46   52                                                       
CONECT   20   48   59                                                       
CONECT   21   56   70                                                       
CONECT   22   69   75                                                       
CONECT   23   72                                                            
CONECT   24   75                                                            
CONECT   25   75                                                            
CONECT   26   13   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   13   28                                                       
CONECT   30    1   13   31                                                  
CONECT   31   14   30   33                                                  
CONECT   32    2   15   26                                                  
CONECT   33   31   38                                                       
CONECT   34   16   35   36                                                  
CONECT   35   34   39   41                                                  
CONECT   36    3   14   34                                                  
CONECT   37   15   40   44                                                  
CONECT   38   17   33   46                                                  
CONECT   39   35   45                                                       
CONECT   40   37   47                                                       
CONECT   41   35                                                            
CONECT   42   18   43   49                                                  
CONECT   43    5   16   42                                                  
CONECT   44    4    6   37                                                  
CONECT   45   39                                                            
CONECT   46   19   38                                                       
CONECT   47   40   54   55                                                  
CONECT   48   20   50   51                                                  
CONECT   49   42   53                                                       
CONECT   50   48   57   58                                                  
CONECT   51    7   18   48                                                  
CONECT   52   17   19                                                       
CONECT   53   49   63   64                                                  
CONECT   54   47   61                                                       
CONECT   55   47   62                                                       
CONECT   56   21   59   60                                                  
CONECT   57   50                                                            
CONECT   58   50                                                            
CONECT   59    8   20   56                                                  
CONECT   60   56   65                                                       
CONECT   61   54   66                                                       
CONECT   62   55   66                                                       
CONECT   63   53   67                                                       
CONECT   64   53   68                                                       
CONECT   65   60   69                                                       
CONECT   66   61   62                                                       
CONECT   67   63   71                                                       
CONECT   68   64   71                                                       
CONECT   69   22   65                                                       
CONECT   70   10   21   72                                                  
CONECT   71    9   67   68                                                  
CONECT   72   23   70   73                                                  
CONECT   73   72   74                                                       
CONECT   74   11   12   73                                                  
CONECT   75   22   24   25                                                  
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END
Download

3D PDB for HMDB0001035 (Angiotensin II)

COMPND    HMDB0001035
HETATM    1  C1  UNL     1      -0.194  -6.638  -3.085  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.177  -6.200  -2.693  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.282  -5.610  -1.319  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.837  -6.603  -0.269  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.772  -4.244  -1.163  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.637  -4.101  -1.496  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.544  -3.641  -0.497  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.010  -3.404   0.682  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.969  -3.378  -0.539  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.173  -2.021  -1.305  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.655  -2.050  -2.676  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.450  -2.532  -3.723  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.021  -2.524  -5.026  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.782  -2.039  -5.368  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.323  -2.021  -6.703  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.986  -1.564  -4.354  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.415  -1.567  -3.022  1.00  0.00           C  
HETATM   18  N2  UNL     1      -3.375  -3.036   0.810  1.00  0.00           N  
HETATM   19  C15 UNL     1      -4.354  -2.170   1.279  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.085  -1.486   0.560  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.569  -2.016   2.761  1.00  0.00           C  
HETATM   22  N3  UNL     1      -4.600  -0.572   3.051  1.00  0.00           N  
HETATM   23  C17 UNL     1      -3.757  -0.017   4.027  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.004  -0.889   4.628  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.605   1.362   4.458  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.770   2.188   3.473  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.347   2.266   2.095  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.722   2.889   2.032  1.00  0.00           C  
HETATM   29  N4  UNL     1      -5.112   2.900   0.621  1.00  0.00           N  
HETATM   30  C22 UNL     1      -6.296   2.671   0.206  1.00  0.00           C  
HETATM   31  N5  UNL     1      -6.584   2.703  -1.179  1.00  0.00           N  
HETATM   32  N6  UNL     1      -7.342   2.376   1.113  1.00  0.00           N  
HETATM   33  N7  UNL     1      -2.807   1.401   5.707  1.00  0.00           N  
HETATM   34  C23 UNL     1      -3.085   2.303   6.735  1.00  0.00           C  
HETATM   35  O5  UNL     1      -4.004   3.142   6.668  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.265   2.295   7.997  1.00  0.00           C  
HETATM   37  N8  UNL     1      -1.537   1.024   8.124  1.00  0.00           N  
HETATM   38  C25 UNL     1      -1.208   3.374   7.891  1.00  0.00           C  
HETATM   39  C26 UNL     1      -0.385   3.419   9.111  1.00  0.00           C  
HETATM   40  O6  UNL     1      -0.632   2.701  10.089  1.00  0.00           O  
HETATM   41  O7  UNL     1       0.683   4.301   9.129  1.00  0.00           O  
HETATM   42  C27 UNL     1      -5.893  -2.626   3.180  1.00  0.00           C  
HETATM   43  C28 UNL     1      -5.993  -4.082   2.877  1.00  0.00           C  
HETATM   44  C29 UNL     1      -6.011  -2.356   4.685  1.00  0.00           C  
HETATM   45  C30 UNL     1       1.636  -3.290  -1.907  1.00  0.00           C  
HETATM   46  O8  UNL     1       1.448  -3.195  -3.143  1.00  0.00           O  
HETATM   47  N9  UNL     1       2.612  -2.503  -1.308  1.00  0.00           N  
HETATM   48  C31 UNL     1       3.438  -1.535  -2.105  1.00  0.00           C  
HETATM   49  C32 UNL     1       2.364  -0.444  -2.377  1.00  0.00           C  
HETATM   50  C33 UNL     1       2.827   0.645  -3.226  1.00  0.00           C  
HETATM   51  C34 UNL     1       2.027   1.815  -3.337  1.00  0.00           C  
HETATM   52  N10 UNL     1       2.651   2.598  -4.191  1.00  0.00           N  
HETATM   53  C35 UNL     1       3.758   2.018  -4.612  1.00  0.00           C  
HETATM   54  N11 UNL     1       3.871   0.815  -4.020  1.00  0.00           N  
HETATM   55  C36 UNL     1       4.390  -0.915  -1.182  1.00  0.00           C  
HETATM   56  O9  UNL     1       3.905  -0.585   0.008  1.00  0.00           O  
HETATM   57  N12 UNL     1       5.746  -0.602  -1.314  1.00  0.00           N  
HETATM   58  C37 UNL     1       6.586  -0.845  -2.468  1.00  0.00           C  
HETATM   59  C38 UNL     1       7.982  -0.998  -1.819  1.00  0.00           C  
HETATM   60  C39 UNL     1       7.887   0.210  -0.872  1.00  0.00           C  
HETATM   61  C40 UNL     1       6.537   0.012  -0.251  1.00  0.00           C  
HETATM   62  C41 UNL     1       6.015   1.308   0.210  1.00  0.00           C  
HETATM   63  O10 UNL     1       6.504   1.774   1.265  1.00  0.00           O  
HETATM   64  N13 UNL     1       5.018   2.052  -0.443  1.00  0.00           N  
HETATM   65  C42 UNL     1       4.527   3.307   0.055  1.00  0.00           C  
HETATM   66  C43 UNL     1       4.904   4.479  -0.826  1.00  0.00           C  
HETATM   67  C44 UNL     1       6.383   4.608  -0.902  1.00  0.00           C  
HETATM   68  C45 UNL     1       7.020   5.416   0.044  1.00  0.00           C  
HETATM   69  C46 UNL     1       8.386   5.526  -0.037  1.00  0.00           C  
HETATM   70  C47 UNL     1       9.095   4.871  -1.003  1.00  0.00           C  
HETATM   71  C48 UNL     1       8.448   4.087  -1.917  1.00  0.00           C  
HETATM   72  C49 UNL     1       7.093   3.952  -1.872  1.00  0.00           C  
HETATM   73  C50 UNL     1       3.060   3.331   0.254  1.00  0.00           C  
HETATM   74  O11 UNL     1       2.346   2.334   0.030  1.00  0.00           O  
HETATM   75  O12 UNL     1       2.461   4.499   0.706  1.00  0.00           O  
HETATM   76  H1  UNL     1      -0.856  -6.665  -2.181  1.00  0.00           H  
HETATM   77  H2  UNL     1      -0.128  -7.716  -3.422  1.00  0.00           H  
HETATM   78  H3  UNL     1      -0.637  -6.109  -3.936  1.00  0.00           H  
HETATM   79  H4  UNL     1       1.874  -7.082  -2.816  1.00  0.00           H  
HETATM   80  H5  UNL     1       1.548  -5.480  -3.474  1.00  0.00           H  
HETATM   81  H6  UNL     1       2.416  -5.540  -1.138  1.00  0.00           H  
HETATM   82  H7  UNL     1       1.278  -6.306   0.702  1.00  0.00           H  
HETATM   83  H8  UNL     1      -0.252  -6.722  -0.229  1.00  0.00           H  
HETATM   84  H9  UNL     1       1.267  -7.584  -0.545  1.00  0.00           H  
HETATM   85  H10 UNL     1       0.869  -3.946  -0.076  1.00  0.00           H  
HETATM   86  H11 UNL     1      -1.004  -4.319  -2.420  1.00  0.00           H  
HETATM   87  H12 UNL     1      -3.645  -4.089  -1.045  1.00  0.00           H  
HETATM   88  H13 UNL     1      -4.303  -1.905  -1.360  1.00  0.00           H  
HETATM   89  H14 UNL     1      -2.797  -1.250  -0.648  1.00  0.00           H  
HETATM   90  H15 UNL     1      -4.430  -2.913  -3.460  1.00  0.00           H  
HETATM   91  H16 UNL     1      -3.659  -2.901  -5.820  1.00  0.00           H  
HETATM   92  H17 UNL     1      -1.509  -1.198  -7.284  1.00  0.00           H  
HETATM   93  H18 UNL     1      -0.014  -1.187  -4.655  1.00  0.00           H  
HETATM   94  H19 UNL     1      -0.772  -1.188  -2.259  1.00  0.00           H  
HETATM   95  H20 UNL     1      -2.794  -3.567   1.554  1.00  0.00           H  
HETATM   96  H21 UNL     1      -3.730  -2.474   3.279  1.00  0.00           H  
HETATM   97  H22 UNL     1      -5.261   0.001   2.516  1.00  0.00           H  
HETATM   98  H23 UNL     1      -4.533   1.916   4.601  1.00  0.00           H  
HETATM   99  H24 UNL     1      -2.665   3.226   3.845  1.00  0.00           H  
HETATM  100  H25 UNL     1      -1.740   1.778   3.405  1.00  0.00           H  
HETATM  101  H26 UNL     1      -2.644   2.887   1.481  1.00  0.00           H  
HETATM  102  H27 UNL     1      -3.427   1.238   1.682  1.00  0.00           H  
HETATM  103  H28 UNL     1      -5.461   2.364   2.659  1.00  0.00           H  
HETATM  104  H29 UNL     1      -4.663   3.986   2.317  1.00  0.00           H  
HETATM  105  H30 UNL     1      -7.498   3.031  -1.544  1.00  0.00           H  
HETATM  106  H31 UNL     1      -5.897   2.398  -1.928  1.00  0.00           H  
HETATM  107  H32 UNL     1      -7.523   3.002   1.920  1.00  0.00           H  
HETATM  108  H33 UNL     1      -7.961   1.524   1.001  1.00  0.00           H  
HETATM  109  H34 UNL     1      -2.030   0.729   5.770  1.00  0.00           H  
HETATM  110  H35 UNL     1      -2.908   2.423   8.873  1.00  0.00           H  
HETATM  111  H36 UNL     1      -1.498   0.807   9.164  1.00  0.00           H  
HETATM  112  H37 UNL     1      -2.098   0.233   7.697  1.00  0.00           H  
HETATM  113  H38 UNL     1      -1.669   4.376   7.669  1.00  0.00           H  
HETATM  114  H39 UNL     1      -0.520   3.165   7.041  1.00  0.00           H  
HETATM  115  H40 UNL     1       1.630   4.013   9.427  1.00  0.00           H  
HETATM  116  H41 UNL     1      -6.736  -2.072   2.710  1.00  0.00           H  
HETATM  117  H42 UNL     1      -5.834  -4.661   3.801  1.00  0.00           H  
HETATM  118  H43 UNL     1      -6.999  -4.297   2.476  1.00  0.00           H  
HETATM  119  H44 UNL     1      -5.208  -4.305   2.108  1.00  0.00           H  
HETATM  120  H45 UNL     1      -5.118  -2.808   5.194  1.00  0.00           H  
HETATM  121  H46 UNL     1      -6.933  -2.863   5.064  1.00  0.00           H  
HETATM  122  H47 UNL     1      -5.987  -1.283   4.894  1.00  0.00           H  
HETATM  123  H48 UNL     1       2.803  -2.551  -0.303  1.00  0.00           H  
HETATM  124  H49 UNL     1       3.745  -1.861  -3.040  1.00  0.00           H  
HETATM  125  H50 UNL     1       2.130  -0.015  -1.360  1.00  0.00           H  
HETATM  126  H51 UNL     1       1.489  -0.895  -2.845  1.00  0.00           H  
HETATM  127  H52 UNL     1       1.095   2.008  -2.817  1.00  0.00           H  
HETATM  128  H53 UNL     1       4.499   2.388  -5.322  1.00  0.00           H  
HETATM  129  H54 UNL     1       4.621   0.138  -4.174  1.00  0.00           H  
HETATM  130  H55 UNL     1       6.694   0.089  -3.084  1.00  0.00           H  
HETATM  131  H56 UNL     1       6.305  -1.721  -3.043  1.00  0.00           H  
HETATM  132  H57 UNL     1       8.788  -0.899  -2.549  1.00  0.00           H  
HETATM  133  H58 UNL     1       8.016  -1.891  -1.177  1.00  0.00           H  
HETATM  134  H59 UNL     1       8.712   0.190  -0.128  1.00  0.00           H  
HETATM  135  H60 UNL     1       7.846   1.105  -1.497  1.00  0.00           H  
HETATM  136  H61 UNL     1       6.592  -0.671   0.631  1.00  0.00           H  
HETATM  137  H62 UNL     1       4.615   1.692  -1.325  1.00  0.00           H  
HETATM  138  H63 UNL     1       4.987   3.511   1.075  1.00  0.00           H  
HETATM  139  H64 UNL     1       4.432   5.389  -0.413  1.00  0.00           H  
HETATM  140  H65 UNL     1       4.464   4.300  -1.812  1.00  0.00           H  
HETATM  141  H66 UNL     1       6.446   5.925   0.796  1.00  0.00           H  
HETATM  142  H67 UNL     1       8.909   6.148   0.689  1.00  0.00           H  
HETATM  143  H68 UNL     1      10.187   4.975  -1.039  1.00  0.00           H  
HETATM  144  H69 UNL     1       9.002   3.552  -2.702  1.00  0.00           H  
HETATM  145  H70 UNL     1       6.565   3.319  -2.612  1.00  0.00           H  
HETATM  146  H71 UNL     1       1.639   4.802   0.170  1.00  0.00           H  
CONECT    1    2   76   77   78
CONECT    2    3   79   80
CONECT    3    4    5   81
CONECT    4   82   83   84
CONECT    5    6   45   85
CONECT    6    7   86
CONECT    7    8    8    9
CONECT    9   10   18   87
CONECT   10   11   88   89
CONECT   11   12   12   17
CONECT   12   13   90
CONECT   13   14   14   91
CONECT   14   15   16
CONECT   15   92
CONECT   16   17   17   93
CONECT   17   94
CONECT   18   19   95
CONECT   19   20   20   21
CONECT   21   22   42   96
CONECT   22   23   97
CONECT   23   24   24   25
CONECT   25   26   33   98
CONECT   26   27   99  100
CONECT   27   28  101  102
CONECT   28   29  103  104
CONECT   29   30   30
CONECT   30   31   32
CONECT   31  105  106
CONECT   32  107  108
CONECT   33   34  109
CONECT   34   35   35   36
CONECT   36   37   38  110
CONECT   37  111  112
CONECT   38   39  113  114
CONECT   39   40   40   41
CONECT   41  115
CONECT   42   43   44  116
CONECT   43  117  118  119
CONECT   44  120  121  122
CONECT   45   46   46   47
CONECT   47   48  123
CONECT   48   49   55  124
CONECT   49   50  125  126
CONECT   50   51   51   54
CONECT   51   52  127
CONECT   52   53   53
CONECT   53   54  128
CONECT   54  129
CONECT   55   56   56   57
CONECT   57   58   61
CONECT   58   59  130  131
CONECT   59   60  132  133
CONECT   60   61  134  135
CONECT   61   62  136
CONECT   62   63   63   64
CONECT   64   65  137
CONECT   65   66   73  138
CONECT   66   67  139  140
CONECT   67   68   68   72
CONECT   68   69  141
CONECT   69   70   70  142
CONECT   70   71  143
CONECT   71   72   72  144
CONECT   72  145
CONECT   73   74   74   75
CONECT   75  146
END
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SMILES for HMDB0001035 (Angiotensin II)

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)=O
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INCHI for HMDB0001035 (Angiotensin II)

InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
5-Isoleucine-angiotensin IIChEBI
5-L-Isoleucineangiotensin IIChEBI
AngiotensinChEBI
Angiotensin II (human)ChEBI
Angiotensin II (mouse)ChEBI
AngiotoninChEBI
Asp-arg-val-tyr-ile-his-pro-pheChEBI
Human angiotensin IIChEBI
HypertensinChEBI
Isoleucine(5)-angiotensin IIChEBI
N-(1-(N-(N-(N-(N-(N(2)-L-alpha-Aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanineChEBI
DelivertKegg
N-(1-(N-(N-(N-(N-(N(2)-L-a-Aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanineGenerator
N-(1-(N-(N-(N-(N-(N(2)-L-Α-aspartyl-L-arginyl)-L-valyl)-L-tyrosyl)-L-isoleucyl)-L-histidyl)-L-prolyl)-L-phenylalanineGenerator
1-8-Angiotensin IHMDB
1-L-Aspasaginyl-5-L-valyl angiotensin octapeptideHMDB
Ang IIHMDB
Angiotensin 2HMDB
Ile(5)-angiotensin IIHMDB
II, 5-L-isoleucine angiotensinHMDB
Isoleucyl(5)-angiotensin IIHMDB
Angiotensin II, 5-L-isoleucineHMDB
Valyl(5)-angiotensin IIHMDB
ANG-(1-8)octapeptideHMDB
Isoleucine(5)-angiotensinHMDB
5 L Isoleucine angiotensin IIHMDB
5-L-Isoleucine angiotensin IIHMDB
Angiotensin-(1-8) octapeptideHMDB
Chemical FormulaC50H71N13O12
Average Molecular Weight1046.1786
Monoisotopic Molecular Weight1045.534514801
IUPAC Name(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid
Traditional Name(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}propanoic acid
CAS Registry Number11128-99-7
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)=O
InChI Identifier
InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
InChI KeyCZGUSIXMZVURDU-JZXHSEFVSA-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
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
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Valine or derivatives
  • Proline or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Amphetamine or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine-2-carboxamide
  • Imidazolyl carboxylic acid derivative
  • Pyrrolidine carboxylic acid or derivatives
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty amide
  • Benzenoid
  • N-acyl-amine
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Carboximidamide
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organooxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary amine
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Industrial application
Physical Properties
StateSolid
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 Solubility0.016 g/LALOGPS
logP-0.87ALOGPS
logP-5.3ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.15ChemAxon
pKa (Strongest Basic)10.83ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area408.84 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity269.81 m³·mol⁻¹ChemAxon
Polarizability107.02 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+316.83932859911
AllCCS[M-H]-291.15332859911
DeepCCS[M+H]+310.16730932474
DeepCCS[M-H]-308.44330932474
DeepCCS[M-2H]-342.47530932474
DeepCCS[M+Na]+316.4630932474
AllCCS[M+H]+316.832859911
AllCCS[M+H-H2O]+317.532859911
AllCCS[M+NH4]+316.132859911
AllCCS[M+Na]+315.932859911
AllCCS[M-H]-291.232859911
AllCCS[M+Na-2H]-296.832859911
AllCCS[M+HCOO]-302.932859911

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, 2022.1.23 minutes32390414
Predicted by Siyang on May 30, 202214.3217 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.43 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid529.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1356.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid160.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid197.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid187.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid131.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid436.5 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 Acid468.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1432.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid980.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid521.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1282.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid286.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid380.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate322.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA944.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water199.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 10V, Positive-QTOFsplash10-03mj-9313022101-6ac3b05e269115b1f5ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 20V, Positive-QTOFsplash10-03di-9724022100-1dce7a6f99b2d561c0b32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 40V, Positive-QTOFsplash10-01p6-9111000000-18aeed5d9ab235b9a89b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 10V, Negative-QTOFsplash10-0zi3-9000000005-bb2ec7da92fff6a158ac2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 20V, Negative-QTOFsplash10-0a4i-9110001228-620241ce085107b44de32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 40V, Negative-QTOFsplash10-0a4l-9510024340-d26443900117133d12ca2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 10V, Positive-QTOFsplash10-022d-6194112202-719c98c76d553cec36592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 20V, Positive-QTOFsplash10-004i-5974214021-eb3b74dcc95ba9b408e92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 40V, Positive-QTOFsplash10-00bi-3900000320-04aedfa1b8f8c426ec9d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 10V, Negative-QTOFsplash10-002f-9010000101-5b3797a066dced181aa22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 20V, Negative-QTOFsplash10-00ai-9214100305-4619422d9477b060e6092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin II 40V, Negative-QTOFsplash10-03di-7252290207-1417dac20cfbdae1d2d12021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
BloodDetected and Quantified0.0000086-0.000045 uMAdolescent (13-18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000006418 +/- 0.000002535 uMAdult (>18 years old)Femalenormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000006418 +/- 0.000002535 uMNot SpecifiedNot SpecifiedNormal details
UrineDetected and Quantified0.0000012 +/- 0.0000002 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0000574 +/- 0.0000030 uMAdult (>18 years old)BothHypertension details
BloodDetected and Quantified0.00169 uMAdolescent (13-18 years old)FemaleRenal tubular acidosis, proximal, with ocular abnormalities and mental retardation details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000001922 +/- 0.000001741 uMAdult (>18 years old)FemaleNeuromyelitis optica details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000005174 +/- 0.000002238 uMAdult (>18 years old)Both
Neurological diseases		 details
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000030000 +/- 0.000001597 uMAdult (>18 years old)Bothmultiple sclerosis details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000001922 +/- 0.000001741 uMAdult (>18 years old)Not Specifiedneuromyelitis optica spectrum disorders with anti-Anti-aquaporin-4(AQP4) antibody details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000003625 +/- 0.000001473 uMAdult (>18 years old)Not Specifiedmultiple sclerosis details
Cerebrospinal Fluid (CSF)Detected and Quantified0.000004907 +/- 0.000002171 uMAdult (>18 years old)Not Specifiedinflammatory neuropathies details
Associated Disorders and Diseases
Disease References
Hypertension
  1. Sim MK, Qui XS: Angiotensins in plasma of hypertensive rats and human. Regul Pept. 2003 Mar 28;111(1-3):179-82. [PubMed:12609766 ]
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 ]
Multiple sclerosis
  1. Matsushita T, Isobe N, Kawajiri M, Mogi M, Tsukuda K, Horiuchi M, Ohyagi Y, Kira J: CSF angiotensin II and angiotensin-converting enzyme levels in anti-aquaporin-4 autoimmunity. J Neurol Sci. 2010 Aug 15;295(1-2):41-5. doi: 10.1016/j.jns.2010.05.014. Epub 2010 Jun 11. [PubMed:20541774 ]
  2. Kawajiri M, Mogi M, Osoegawa M, Matsuoka T, Tsukuda K, Kohara K, Horiuchi M, Miki T, Kira JI: Reduction of angiotensin II in the cerebrospinal fluid of patients with multiple sclerosis. Mult Scler. 2008 May;14(4):557-60. doi: 10.1177/1352458507085760. [PubMed:18562510 ]
Associated OMIM IDs
  • 145500 (Hypertension)
  • 604278 (Renal tubular acidosis, proximal, with ocular abnormalities and mental retardation)
  • 126200 (Multiple sclerosis)
DrugBank IDDB11842
Phenol Explorer Compound IDNot Available
FooDB IDFDB022383
KNApSAcK IDNot Available
Chemspider ID150504
KEGG Compound IDC02135
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAngiotensin
METLIN IDNot Available
PubChem Compound172198
PDB IDNot Available
ChEBI ID2719
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000295
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Malpas SC, Ramchandra R, Guild SJ, McBryde F, Barrett CJ: Renal sympathetic nerve activity in the development of hypertension. Curr Hypertens Rep. 2006 Jun;8(3):242-8. [PubMed:17147923 ]
  2. Durvasula RV, Shankland SJ: The renin-angiotensin system in glomerular podocytes: mediator of glomerulosclerosis and link to hypertensive nephropathy. Curr Hypertens Rep. 2006 May;8(2):132-8. [PubMed:16672146 ]
  3. Wassmann S, Nickenig G: Pathophysiological regulation of the AT1-receptor and implications for vascular disease. J Hypertens Suppl. 2006 Mar;24(1):S15-21. [PubMed:16601568 ]
  4. Ruiz-Ortega M, Esteban V, Ruperez M, Sanchez-Lopez E, Rodriguez-Vita J, Carvajal G, Egido J: Renal and vascular hypertension-induced inflammation: role of angiotensin II. Curr Opin Nephrol Hypertens. 2006 Mar;15(2):159-66. [PubMed:16481883 ]
  5. Saavedra JM: Brain angiotensin II: new developments, unanswered questions and therapeutic opportunities. Cell Mol Neurobiol. 2005 Jun;25(3-4):485-512. [PubMed:16075377 ]

Enzymes

Enzyme Details
1. 6-phosphogluconate dehydrogenase, decarboxylating
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidative decarboxylation of 6-phosphogluconate to ribulose 5-phosphate and CO(2), with concomitant reduction of NADP to NADPH (By similarity).
Gene Name:
PGD
Uniprot ID:
P52209
Molecular weight:
53139.56
Enzyme Details
2. Ribose-5-phosphate isomerase
General function:
Involved in ribose-5-phosphate isomerase activity
Specific function:
Not Available
Gene Name:
RPIA
Uniprot ID:
P49247
Molecular weight:
33268.72
Enzyme Details
3. Angiotensin-converting enzyme
General function:
Involved in metallopeptidase activity
Specific function:
Converts angiotensin I to angiotensin II by release of the terminal His-Leu, this results in an increase of the vasoconstrictor activity of angiotensin. Also able to inactivate bradykinin, a potent vasodilator. Has also a glycosidase activity which releases GPI-anchored proteins from the membrane by cleaving the mannose linkage in the GPI moiety
Gene Name:
ACE
Uniprot ID:
P12821
Molecular weight:
149713.7
Enzyme Details
4. Type-1 angiotensin II receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for angiotensin II. Mediates its action by association with G proteins that activate a phosphatidylinositol- calcium second messenger system
Gene Name:
AGTR1
Uniprot ID:
P30556
Molecular weight:
41060.5
Enzyme Details
5. Ribulose-phosphate 3-epimerase
General function:
Involved in catalytic activity
Specific function:
Catalyzes the reversible epimerization of D-ribulose 5-phosphate to D-xylulose 5-phosphate.
Gene Name:
RPE
Uniprot ID:
Q96AT9
Molecular weight:
19537.385
Enzyme Details
6. Putative uncharacterized protein PGD
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
PGD
Uniprot ID:
A9Z1X1
Molecular weight:
32311.5
Enzyme Details
7. Angiotensin-converting enzyme 2
General function:
Involved in metallopeptidase activity
Specific function:
Carboxypeptidase which converts angiotensin I to angiotensin 1-9, a peptide of unknown function, and angiotensin II to angiotensin 1-7, a vasodilator. Also able to hydrolyze apelin-13 and dynorphin-13 with high efficiency. May be an important regulator of heart function. In case of human coronaviruses SARS and HCoV-NL63 infections, serve as functional receptor for the spike glycoprotein of both coronaviruses.
Gene Name:
ACE2
Uniprot ID:
Q9BYF1
Molecular weight:
92462.4
Reactions
Angiotensin II + Water → angiotensin-(1-7) + Phenylalaninedetails
Enzyme Details
8. Type-2 angiotensin II receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for angiotensin II. Cooperates with MTUS1 to inhibit ERK2 activation and cell proliferation
Gene Name:
AGTR2
Uniprot ID:
P50052
Molecular weight:
41183.4
Enzyme Details
9. Type-1 angiotensin II receptor-associated protein
General function:
Involved in protein binding
Specific function:
Appears to be a negative regulator of type-1 angiotensin II receptor-mediated signaling by regulating receptor internalisation as well as mechanism of receptor desensitization such as phosphorylation. Induces also a decrease in cell proliferation and angiotensin II-stimulated transcriptional activity
Gene Name:
AGTRAP
Uniprot ID:
Q6RW13
Molecular weight:
17419.0