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Showing metabocard for Bradykinin (HMDB0004246)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (15) Show 15 proteinsXML
enzymes (15) Show 15 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 15:11:32 UTC
Update Date2021-09-14 15:37:12 UTC
HMDB IDHMDB0004246
Secondary Accession Numbers
  • HMDB04246
Metabolite Identification
Common NameBradykinin
DescriptionBradykinin is a vasoactive kinin that is liberated from its substrate kininogen by the action of kallikrein, and is known to be involved in a wide range of biologic processes. It may play an important role in blood pressure regulation and the maintenance of normal blood flow. Moreover, in various pathologic states of the cardiovascular system, it appears to provide protective actions against ischemic injury, ventricular hypertrophy, congestive heart failure, and thrombosis. Bradykinin is a potent vasodilator that acts through endothelial B2 kinin receptors to stimulate the release of nitric oxide and endothelium-derived hyperpolarizing factor. Bradykinin deficiency states may play a role in some forms of hypertension, and a relative deficiency in bradykinin may be a contributing factor to worsening heart failure. Experimental studies revealed that mice lacking the B2 receptor gene were more likely to develop hypertension, cardiac hypertrophy, and myocardial damage. Kinins exert several biologic actions. They are involved in nociception, inflammation, capillary permeability, reactive hyperemia, and stimulation of cellular glucose uptake. Bradykinin is a polypeptide that circulates in the plasma in very low concentrations in comparison with the amount of bradykinin found in various body tissues. Kininogens ([alpha] 2 globulins) are synthesized in the liver and circulate at high concentrations in the plasma. There are two kininogenases that convert kininogens into bradykinin: plasma kallikrein, also known as Fletcher factor, and glandular kallikrein, also known as tissue kallikrein. (PMID: 11975815 ).
Structure
Data?1582752304
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004246 (Bradykinin)

 
  Mrv0541 02231219552D          
 
 76 80  0  0  1  0            999 V2000
   19.1352  -11.0822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0847  -10.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0034  -11.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9331  -11.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7753  -12.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6504  -12.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3593  -10.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0004246 (Bradykinin)

HMDB0004246
     RDKit          3D
Bradykinin
149153  0  0  0  0  0  0  0  0999 V2000
   14.7733   -0.7446   -0.4678 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9787   -0.3337    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0415    1.0011    0.9266 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0447   -1.2420    1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -0.8226    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413   -1.9120    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4480   -1.4878    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435   -1.0322    0.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6963    4.1472   -1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7687    3.5645   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694    4.9484    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    5.4367    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6027    4.2703   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494    0.9267   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643    0.2293   -1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3262    1.2152   -0.8474 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0053    0.6821   -2.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0537   -0.2984   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2891   -2.3694   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2407   -1.8218    0.8394 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3043   -0.9732    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0156   -1.2285   -0.5989 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0004246 (Bradykinin)

 
  Mrv0541 02231219552D          
 
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M  END
> <DATABASE_ID>
HMDB0004246

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

> <INCHI_KEY>
QXZGBUJJYSLZLT-FDISYFBBSA-N

> <FORMULA>
C50H73N15O11

> <MOLECULAR_WEIGHT>
1060.2085

> <EXACT_MASS>
1059.561398253

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
109.97738505558885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-6.443751172384722

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.496373009239035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3942518125451326

> <JCHEM_PKA_STRONGEST_BASIC>
12.44318573251283

> <JCHEM_POLAR_SURFACE_AREA>
413.7799999999999

> <JCHEM_REFRACTIVITY>
295.08320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-bradykinin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004246 (Bradykinin)

HMDB0004246
     RDKit          3D
Bradykinin
149153  0  0  0  0  0  0  0  0999 V2000
   14.7733   -0.7446   -0.4678 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9787   -0.3337    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0415    1.0011    0.9266 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0447   -1.2420    1.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -0.8226    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8413   -1.9120    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4480   -1.4878    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6435   -1.0322    0.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4869   -2.0295   -0.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207    0.3259    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956    1.2813    1.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9059    0.6904   -0.9734 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6101   -0.2394   -2.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    0.4782   -3.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    1.9001   -2.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    1.9634   -1.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8185    3.1683   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6963    4.1472   -1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7687    3.5645   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694    4.9484    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413    5.4367    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729    4.2251    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305    3.0896    0.4771 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9582    1.8237    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065    1.3757   -1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6608   -0.2210    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.2817   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7253   -1.7734   -1.1588 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5882   -3.1638   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -4.1912   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -4.5461   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -5.5160    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -6.1024    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -5.7543    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5065   -1.0738   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.0706    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -1.4269   -1.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316   -0.7935   -0.7492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1260   -1.0349   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -2.4026   -1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -0.7764    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -0.4511    1.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -1.0397    1.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900   -0.7630    2.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -1.5495    3.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206   -2.5364    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7952   -1.5938    1.1462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9203   -0.6706    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0614   -1.0956    1.5190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9064    0.6087    0.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1763    1.3800    0.5180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8831    2.8287    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0648    3.6787    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6728    3.9708    1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7684    4.8098    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2780    5.3831    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6983    5.1161   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6027    4.2703   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494    0.9267   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643    0.2293   -1.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3262    1.2152   -0.8474 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0053    0.6821   -2.0182 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0537   -0.2984   -1.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3540   -1.3610   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2891   -2.3694   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2407   -1.8218    0.8394 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3043   -0.9732    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6395    0.1721    1.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7416    1.6679   -2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4073    1.1983    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6488    0.0629    1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3654   -2.2499    2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8515   -2.8316    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101   -2.3724    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3813   -0.7065    2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5711   -0.9417    1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4199   -2.5173   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -2.7632    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3442    1.9849   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6336    5.5096    0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6711   -0.6693   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6797    0.3034   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7880   -0.8597    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6103   -1.9067   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8152   -2.8661   -0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7203   -3.2258    0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1058   -2.0891    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7736   -2.0947   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8481    0.1689    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6780    1.0818    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1100    0.5032   -3.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 42 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  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 55 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  3
 71 73  1  0
 66 74  1  0
 74 75  2  0
 74 76  1  0
 16 12  1  0
 23 19  1  0
 38 33  1  0
 51 47  1  0
 62 57  1  0
  1 77  1  0
  3 78  1  0
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  4 80  1  0
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  6 83  1  0
  6 84  1  0
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  7 86  1  0
  8 87  1  1
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  9 89  1  0
 13 90  1  0
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 15 95  1  0
 16 96  1  6
 20 97  1  0
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 21100  1  0
 22101  1  0
 22102  1  0
 23103  1  1
 26104  1  0
 27105  1  0
 27106  1  0
 30107  1  0
 31108  1  6
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 32110  1  0
 34111  1  0
 35112  1  0
 36113  1  0
 37114  1  0
 38115  1  0
 41116  1  0
 42117  1  6
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 50125  1  0
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 69143  1  0
 69144  1  0
 70145  1  0
 72146  1  0
 73147  1  0
 73148  1  0
 76149  1  0
M  END
Download

PDB for HMDB0004246 (Bradykinin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      35.719 -20.687   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      35.625 -19.168   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      35.473 -22.184   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.208 -21.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.064 -18.618   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.386 -17.650   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      33.181 -23.478   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      36.681 -23.189   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      38.004 -19.848   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.012 -16.984   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      36.471 -16.586   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      31.777 -24.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.171 -24.657   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.745 -15.487   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      32.920 -18.134   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      31.886 -25.604   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.490 -23.261   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.325 -25.952   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.363 -14.815   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      28.328 -22.249   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      29.890 -24.715   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      32.522 -13.296   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.636 -23.594   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      31.293 -12.421   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      25.139 -23.457   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      31.734 -10.938   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      23.743 -22.842   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      24.835 -24.917   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      30.722  -9.861   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      33.253 -10.562   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      22.268 -23.247   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.617 -24.657   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.386 -21.981   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.716 -25.735   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      18.941 -20.824   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      20.163 -23.348   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      24.206 -25.315   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.326 -27.224   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.018 -21.576   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.312 -26.393   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.432 -28.309   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.470 -21.555   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.707 -23.088   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.929 -27.897   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      14.725 -20.209   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      14.682 -22.849   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.878 -24.079   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.074 -18.828   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.597 -21.251   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.819 -17.505   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.548 -19.009   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.259 -20.455   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      16.352 -17.505   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0      14.038 -16.145   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      17.430 -16.413   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.285 -14.865   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.826 -17.064   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.788 -14.489   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      19.809 -16.080   0.000  0.00  0.00           N+0
HETATM   60  O   UNK     0      19.093 -18.575   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      14.711 -15.596   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.376 -13.007   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      20.619 -14.713   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.214 -15.219   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.872 -12.616   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.019 -13.311   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.101 -15.053   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.794 -13.723   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      18.522 -12.970   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      22.687 -16.471   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      22.919 -13.766   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      18.334 -11.452   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      16.938 -10.880   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      17.032  -9.340   0.000  0.00  0.00           C+0
HETATM   75  N   UNK     0      15.810  -8.516   0.000  0.00  0.00           N+0
HETATM   76  N   UNK     0      18.428  -8.624   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2    9                                                       
CONECT    6    2   10   11                                                  
CONECT    7    3   12   13                                                  
CONECT    8    3                                                            
CONECT    9    4    5                                                       
CONECT   10    6   14   15                                                  
CONECT   11    6                                                            
CONECT   12    7   16   17                                                  
CONECT   13    7   18                                                       
CONECT   14   10   19                                                       
CONECT   15   10                                                            
CONECT   16   12   18                                                       
CONECT   17   12   20   21                                                  
CONECT   18   13   16                                                       
CONECT   19   14   22                                                       
CONECT   20   17   23                                                       
CONECT   21   17                                                            
CONECT   22   19   24                                                       
CONECT   23   20   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27   28                                                  
CONECT   26   24   29   30                                                  
CONECT   27   25   31                                                       
CONECT   28   25                                                            
CONECT   29   26                                                            
CONECT   30   26                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31   34                                                       
CONECT   33   31   35   36                                                  
CONECT   34   32   37   38                                                  
CONECT   35   33   39                                                       
CONECT   36   33                                                            
CONECT   37   34   40                                                       
CONECT   38   34   41                                                       
CONECT   39   35   42   43                                                  
CONECT   40   37   44                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45   46                                                  
CONECT   43   39   47                                                       
CONECT   44   40   41                                                       
CONECT   45   42   48   49                                                  
CONECT   46   42                                                            
CONECT   47   43                                                            
CONECT   48   45   50   51                                                  
CONECT   49   45   52                                                       
CONECT   50   48   53   54                                                  
CONECT   51   48   52                                                       
CONECT   52   49   51                                                       
CONECT   53   50   55                                                       
CONECT   54   50                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55   58                                                       
CONECT   57   55   59   60                                                  
CONECT   58   56   61   62                                                  
CONECT   59   57   63                                                       
CONECT   60   57                                                            
CONECT   61   58   64                                                       
CONECT   62   58   65                                                       
CONECT   63   59   66   67                                                  
CONECT   64   61   68                                                       
CONECT   65   62   68                                                       
CONECT   66   63   69                                                       
CONECT   67   63   70   71                                                  
CONECT   68   64   65                                                       
CONECT   69   66   72                                                       
CONECT   70   67                                                            
CONECT   71   67                                                            
CONECT   72   69   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END
Download

3D PDB for HMDB0004246 (Bradykinin)

COMPND    HMDB0004246
HETATM    1  N1  UNL     1      14.773  -0.745  -0.468  1.00  0.00           N  
HETATM    2  C1  UNL     1      13.979  -0.334   0.460  1.00  0.00           C  
HETATM    3  N2  UNL     1      14.042   1.001   0.927  1.00  0.00           N  
HETATM    4  N3  UNL     1      13.045  -1.242   1.003  1.00  0.00           N  
HETATM    5  C2  UNL     1      11.698  -0.823   1.244  1.00  0.00           C  
HETATM    6  C3  UNL     1      10.841  -1.912   1.821  1.00  0.00           C  
HETATM    7  C4  UNL     1       9.448  -1.488   2.089  1.00  0.00           C  
HETATM    8  C5  UNL     1       8.643  -1.032   0.923  1.00  0.00           C  
HETATM    9  N4  UNL     1       8.487  -2.029  -0.109  1.00  0.00           N  
HETATM   10  C6  UNL     1       8.921   0.326   0.433  1.00  0.00           C  
HETATM   11  O1  UNL     1       9.196   1.281   1.220  1.00  0.00           O  
HETATM   12  N5  UNL     1       8.906   0.690  -0.973  1.00  0.00           N  
HETATM   13  C7  UNL     1       8.610  -0.239  -2.013  1.00  0.00           C  
HETATM   14  C8  UNL     1       8.456   0.478  -3.311  1.00  0.00           C  
HETATM   15  C9  UNL     1       8.629   1.900  -2.933  1.00  0.00           C  
HETATM   16  C10 UNL     1       9.197   1.963  -1.533  1.00  0.00           C  
HETATM   17  C11 UNL     1       8.818   3.168  -0.836  1.00  0.00           C  
HETATM   18  O2  UNL     1       9.696   4.147  -1.028  1.00  0.00           O  
HETATM   19  N6  UNL     1       7.769   3.564  -0.014  1.00  0.00           N  
HETATM   20  C12 UNL     1       7.769   4.948   0.660  1.00  0.00           C  
HETATM   21  C13 UNL     1       6.441   5.437   0.217  1.00  0.00           C  
HETATM   22  C14 UNL     1       5.573   4.225   0.027  1.00  0.00           C  
HETATM   23  C15 UNL     1       6.530   3.090   0.477  1.00  0.00           C  
HETATM   24  C16 UNL     1       5.958   1.824   0.019  1.00  0.00           C  
HETATM   25  O3  UNL     1       6.007   1.376  -1.138  1.00  0.00           O  
HETATM   26  N7  UNL     1       5.286   1.030   0.985  1.00  0.00           N  
HETATM   27  C17 UNL     1       4.661  -0.221   0.828  1.00  0.00           C  
HETATM   28  C18 UNL     1       3.547  -0.282  -0.165  1.00  0.00           C  
HETATM   29  O4  UNL     1       3.331   0.764  -0.817  1.00  0.00           O  
HETATM   30  N8  UNL     1       2.829  -1.473  -0.293  1.00  0.00           N  
HETATM   31  C19 UNL     1       1.725  -1.773  -1.159  1.00  0.00           C  
HETATM   32  C20 UNL     1       1.588  -3.164  -1.565  1.00  0.00           C  
HETATM   33  C21 UNL     1       1.431  -4.191  -0.512  1.00  0.00           C  
HETATM   34  C22 UNL     1       0.179  -4.546  -0.088  1.00  0.00           C  
HETATM   35  C23 UNL     1      -0.005  -5.516   0.910  1.00  0.00           C  
HETATM   36  C24 UNL     1       1.112  -6.102   1.455  1.00  0.00           C  
HETATM   37  C25 UNL     1       2.374  -5.754   1.039  1.00  0.00           C  
HETATM   38  C26 UNL     1       2.526  -4.810   0.069  1.00  0.00           C  
HETATM   39  C27 UNL     1       0.507  -1.074  -0.730  1.00  0.00           C  
HETATM   40  O5  UNL     1       0.659  -0.071   0.063  1.00  0.00           O  
HETATM   41  N9  UNL     1      -0.772  -1.427  -1.124  1.00  0.00           N  
HETATM   42  C28 UNL     1      -2.032  -0.793  -0.749  1.00  0.00           C  
HETATM   43  C29 UNL     1      -3.126  -1.035  -1.684  1.00  0.00           C  
HETATM   44  O6  UNL     1      -3.388  -2.403  -1.885  1.00  0.00           O  
HETATM   45  C30 UNL     1      -2.333  -0.776   0.670  1.00  0.00           C  
HETATM   46  O7  UNL     1      -1.320  -0.451   1.444  1.00  0.00           O  
HETATM   47  N10 UNL     1      -3.503  -1.040   1.395  1.00  0.00           N  
HETATM   48  C31 UNL     1      -3.490  -0.763   2.882  1.00  0.00           C  
HETATM   49  C32 UNL     1      -4.604  -1.550   3.468  1.00  0.00           C  
HETATM   50  C33 UNL     1      -4.921  -2.536   2.374  1.00  0.00           C  
HETATM   51  C34 UNL     1      -4.795  -1.594   1.146  1.00  0.00           C  
HETATM   52  C35 UNL     1      -5.920  -0.671   1.049  1.00  0.00           C  
HETATM   53  O8  UNL     1      -7.061  -1.096   1.519  1.00  0.00           O  
HETATM   54  N11 UNL     1      -5.906   0.609   0.507  1.00  0.00           N  
HETATM   55  C36 UNL     1      -7.176   1.380   0.518  1.00  0.00           C  
HETATM   56  C37 UNL     1      -6.883   2.829   0.504  1.00  0.00           C  
HETATM   57  C38 UNL     1      -8.065   3.679   0.516  1.00  0.00           C  
HETATM   58  C39 UNL     1      -8.673   3.971   1.722  1.00  0.00           C  
HETATM   59  C40 UNL     1      -9.768   4.810   1.839  1.00  0.00           C  
HETATM   60  C41 UNL     1     -10.278   5.383   0.688  1.00  0.00           C  
HETATM   61  C42 UNL     1      -9.698   5.116  -0.530  1.00  0.00           C  
HETATM   62  C43 UNL     1      -8.603   4.270  -0.600  1.00  0.00           C  
HETATM   63  C44 UNL     1      -7.949   0.927  -0.653  1.00  0.00           C  
HETATM   64  O9  UNL     1      -7.364   0.229  -1.533  1.00  0.00           O  
HETATM   65  N12 UNL     1      -9.326   1.215  -0.847  1.00  0.00           N  
HETATM   66  C45 UNL     1     -10.005   0.682  -2.018  1.00  0.00           C  
HETATM   67  C46 UNL     1     -11.054  -0.298  -1.446  1.00  0.00           C  
HETATM   68  C47 UNL     1     -10.354  -1.361  -0.671  1.00  0.00           C  
HETATM   69  C48 UNL     1     -11.289  -2.369  -0.083  1.00  0.00           C  
HETATM   70  N13 UNL     1     -12.241  -1.822   0.839  1.00  0.00           N  
HETATM   71  C49 UNL     1     -13.304  -0.973   0.460  1.00  0.00           C  
HETATM   72  N14 UNL     1     -14.016  -1.228  -0.599  1.00  0.00           N  
HETATM   73  N15 UNL     1     -13.640   0.172   1.210  1.00  0.00           N  
HETATM   74  C50 UNL     1     -10.742   1.668  -2.790  1.00  0.00           C  
HETATM   75  O10 UNL     1     -10.813   2.864  -2.501  1.00  0.00           O  
HETATM   76  O11 UNL     1     -11.416   1.230  -3.944  1.00  0.00           O  
HETATM   77  H1  UNL     1      14.736  -1.722  -0.817  1.00  0.00           H  
HETATM   78  H2  UNL     1      13.737   1.804   0.350  1.00  0.00           H  
HETATM   79  H3  UNL     1      14.407   1.198   1.885  1.00  0.00           H  
HETATM   80  H4  UNL     1      13.345  -2.207   1.226  1.00  0.00           H  
HETATM   81  H5  UNL     1      11.188  -0.503   0.286  1.00  0.00           H  
HETATM   82  H6  UNL     1      11.649   0.063   1.901  1.00  0.00           H  
HETATM   83  H7  UNL     1      11.365  -2.250   2.765  1.00  0.00           H  
HETATM   84  H8  UNL     1      10.851  -2.832   1.185  1.00  0.00           H  
HETATM   85  H9  UNL     1       8.910  -2.372   2.542  1.00  0.00           H  
HETATM   86  H10 UNL     1       9.381  -0.707   2.879  1.00  0.00           H  
HETATM   87  H11 UNL     1       7.571  -0.942   1.355  1.00  0.00           H  
HETATM   88  H12 UNL     1       9.420  -2.517  -0.192  1.00  0.00           H  
HETATM   89  H13 UNL     1       7.836  -2.763   0.241  1.00  0.00           H  
HETATM   90  H14 UNL     1       9.309  -1.106  -2.102  1.00  0.00           H  
HETATM   91  H15 UNL     1       7.598  -0.710  -1.805  1.00  0.00           H  
HETATM   92  H16 UNL     1       9.153   0.132  -4.084  1.00  0.00           H  
HETATM   93  H17 UNL     1       7.438   0.334  -3.755  1.00  0.00           H  
HETATM   94  H18 UNL     1       7.682   2.473  -3.037  1.00  0.00           H  
HETATM   95  H19 UNL     1       9.344   2.390  -3.618  1.00  0.00           H  
HETATM   96  H20 UNL     1      10.344   1.985  -1.666  1.00  0.00           H  
HETATM   97  H21 UNL     1       8.634   5.510   0.342  1.00  0.00           H  
HETATM   98  H22 UNL     1       7.790   4.774   1.751  1.00  0.00           H  
HETATM   99  H23 UNL     1       6.500   6.060  -0.714  1.00  0.00           H  
HETATM  100  H24 UNL     1       5.938   6.035   1.034  1.00  0.00           H  
HETATM  101  H25 UNL     1       5.480   4.074  -1.078  1.00  0.00           H  
HETATM  102  H26 UNL     1       4.635   4.216   0.571  1.00  0.00           H  
HETATM  103  H27 UNL     1       6.463   3.149   1.602  1.00  0.00           H  
HETATM  104  H28 UNL     1       5.273   1.483   1.981  1.00  0.00           H  
HETATM  105  H29 UNL     1       5.428  -0.947   0.417  1.00  0.00           H  
HETATM  106  H30 UNL     1       4.345  -0.702   1.779  1.00  0.00           H  
HETATM  107  H31 UNL     1       3.113  -2.291   0.330  1.00  0.00           H  
HETATM  108  H32 UNL     1       2.004  -1.184  -2.130  1.00  0.00           H  
HETATM  109  H33 UNL     1       0.720  -3.285  -2.267  1.00  0.00           H  
HETATM  110  H34 UNL     1       2.462  -3.487  -2.254  1.00  0.00           H  
HETATM  111  H35 UNL     1      -0.745  -4.111  -0.502  1.00  0.00           H  
HETATM  112  H36 UNL     1      -1.010  -5.799   1.245  1.00  0.00           H  
HETATM  113  H37 UNL     1       1.032  -6.868   2.238  1.00  0.00           H  
HETATM  114  H38 UNL     1       3.265  -6.236   1.482  1.00  0.00           H  
HETATM  115  H39 UNL     1       3.523  -4.521  -0.278  1.00  0.00           H  
HETATM  116  H40 UNL     1      -0.857  -2.247  -1.805  1.00  0.00           H  
HETATM  117  H41 UNL     1      -1.736   0.347  -0.913  1.00  0.00           H  
HETATM  118  H42 UNL     1      -4.063  -0.606  -1.286  1.00  0.00           H  
HETATM  119  H43 UNL     1      -2.994  -0.521  -2.678  1.00  0.00           H  
HETATM  120  H44 UNL     1      -3.848  -2.459  -2.765  1.00  0.00           H  
HETATM  121  H45 UNL     1      -2.505  -0.959   3.303  1.00  0.00           H  
HETATM  122  H46 UNL     1      -3.706   0.326   3.008  1.00  0.00           H  
HETATM  123  H47 UNL     1      -4.180  -2.086   4.363  1.00  0.00           H  
HETATM  124  H48 UNL     1      -5.485  -0.944   3.761  1.00  0.00           H  
HETATM  125  H49 UNL     1      -5.947  -2.865   2.448  1.00  0.00           H  
HETATM  126  H50 UNL     1      -4.158  -3.332   2.297  1.00  0.00           H  
HETATM  127  H51 UNL     1      -4.835  -2.276   0.251  1.00  0.00           H  
HETATM  128  H52 UNL     1      -5.081   1.044   0.103  1.00  0.00           H  
HETATM  129  H53 UNL     1      -7.736   1.091   1.446  1.00  0.00           H  
HETATM  130  H54 UNL     1      -6.211   3.129   1.367  1.00  0.00           H  
HETATM  131  H55 UNL     1      -6.302   3.064  -0.454  1.00  0.00           H  
HETATM  132  H56 UNL     1      -8.301   3.537   2.659  1.00  0.00           H  
HETATM  133  H57 UNL     1     -10.197   5.001   2.819  1.00  0.00           H  
HETATM  134  H58 UNL     1     -11.137   6.037   0.767  1.00  0.00           H  
HETATM  135  H59 UNL     1     -10.114   5.573  -1.406  1.00  0.00           H  
HETATM  136  H60 UNL     1      -8.153   4.060  -1.555  1.00  0.00           H  
HETATM  137  H61 UNL     1      -9.819   1.784  -0.138  1.00  0.00           H  
HETATM  138  H62 UNL     1      -9.302   0.096  -2.637  1.00  0.00           H  
HETATM  139  H63 UNL     1     -11.671  -0.669  -2.266  1.00  0.00           H  
HETATM  140  H64 UNL     1     -11.680   0.303  -0.772  1.00  0.00           H  
HETATM  141  H65 UNL     1      -9.788  -0.860   0.150  1.00  0.00           H  
HETATM  142  H66 UNL     1      -9.610  -1.907  -1.323  1.00  0.00           H  
HETATM  143  H67 UNL     1     -11.815  -2.866  -0.953  1.00  0.00           H  
HETATM  144  H68 UNL     1     -10.720  -3.226   0.391  1.00  0.00           H  
HETATM  145  H69 UNL     1     -12.106  -2.089   1.868  1.00  0.00           H  
HETATM  146  H70 UNL     1     -13.774  -2.095  -1.165  1.00  0.00           H  
HETATM  147  H71 UNL     1     -13.848   0.169   2.235  1.00  0.00           H  
HETATM  148  H72 UNL     1     -13.678   1.082   0.708  1.00  0.00           H  
HETATM  149  H73 UNL     1     -12.110   0.503  -3.860  1.00  0.00           H  
CONECT    1    2    2   77
CONECT    2    3    4
CONECT    3   78   79
CONECT    4    5   80
CONECT    5    6   81   82
CONECT    6    7   83   84
CONECT    7    8   85   86
CONECT    8    9   10   87
CONECT    9   88   89
CONECT   10   11   11   12
CONECT   12   13   16
CONECT   13   14   90   91
CONECT   14   15   92   93
CONECT   15   16   94   95
CONECT   16   17   96
CONECT   17   18   18   19
CONECT   19   20   23
CONECT   20   21   97   98
CONECT   21   22   99  100
CONECT   22   23  101  102
CONECT   23   24  103
CONECT   24   25   25   26
CONECT   26   27  104
CONECT   27   28  105  106
CONECT   28   29   29   30
CONECT   30   31  107
CONECT   31   32   39  108
CONECT   32   33  109  110
CONECT   33   34   34   38
CONECT   34   35  111
CONECT   35   36   36  112
CONECT   36   37  113
CONECT   37   38   38  114
CONECT   38  115
CONECT   39   40   40   41
CONECT   41   42  116
CONECT   42   43   45  117
CONECT   43   44  118  119
CONECT   44  120
CONECT   45   46   46   47
CONECT   47   48   51
CONECT   48   49  121  122
CONECT   49   50  123  124
CONECT   50   51  125  126
CONECT   51   52  127
CONECT   52   53   53   54
CONECT   54   55  128
CONECT   55   56   63  129
CONECT   56   57  130  131
CONECT   57   58   58   62
CONECT   58   59  132
CONECT   59   60   60  133
CONECT   60   61  134
CONECT   61   62   62  135
CONECT   62  136
CONECT   63   64   64   65
CONECT   65   66  137
CONECT   66   67   74  138
CONECT   67   68  139  140
CONECT   68   69  141  142
CONECT   69   70  143  144
CONECT   70   71  145
CONECT   71   72   72   73
CONECT   72  146
CONECT   73  147  148
CONECT   74   75   75   76
CONECT   76  149
END
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SMILES for HMDB0004246 (Bradykinin)

N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
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INCHI for HMDB0004246 (Bradykinin)

InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Arg-pro-pro-gly-phe-ser-pro-phe-argChEBI
BKChEBI
L-Arg-L-pro-L-pro-gly-L-phe-L-ser-L-pro-L-phe-L-argChEBI
L-BradykininChEBI
RPPGFSPFRChEBI
Callidin IHMDB
Kallidin 9HMDB
Kallidin IHMDB
L-Arginyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginineHMDB
Bradykinin acetate, (9-D-arg)-isomerHMDB
Bradykinin hydrochlorideHMDB
Bradykinin triacetateHMDB
Bradykinin, (2-D-pro-7-D-pro)-isomerHMDB
Bradykinin, (8-D-phe)-isomerHMDB
Arg pro pro gly phe ser pro phe argHMDB
Bradykinin, (1-D-arg)-isomerHMDB
Bradykinin, (2-D-pro-3-D-pro-7-D-pro)-isomerHMDB
Bradykinin, (3-D-pro-7-D-pro)-isomerHMDB
Bradykinin, (5-D-phe)-isomerHMDB
Bradykinin, (5-D-phe-8-D-phe)-isomerHMDB
Bradykinin, (6-D-ser)-isomerHMDB
Bradykinin, (7-D-pro)-isomerHMDB
Bradykinin, (9-D-arg)-isomerHMDB
Bradykinin diacetateHMDB
Bradykinin, (2-D-pro)-isomerHMDB
Bradykinin, (3-D-pro)-isomerHMDB
Chemical FormulaC50H73N15O11
Average Molecular Weight1060.2085
Monoisotopic Molecular Weight1059.561398253
IUPAC Name(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
Traditional NameL-bradykinin
CAS Registry Number58-82-2
SMILES
N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
InChI Identifier
InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChI KeyQXZGBUJJYSLZLT-FDISYFBBSA-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
  • Phenylalanine or derivatives
  • Proline or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Fatty amide
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Guanidine
  • Amino acid
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alcohol
  • Primary aliphatic amine
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
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 Solubility0.057 g/LALOGPS
logP-2.1ALOGPS
logP-6.4ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)12.44ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area413.78 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity295.08 m³·mol⁻¹ChemAxon
Polarizability109.98 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]+297.20930932474
DeepCCS[M-H]-295.55630932474
DeepCCS[M-2H]-329.5930932474
DeepCCS[M+Na]+303.36630932474
AllCCS[M+H]+304.232859911
AllCCS[M+H-H2O]+305.232859911
AllCCS[M+NH4]+303.332859911
AllCCS[M+Na]+303.032859911
AllCCS[M-H]-305.132859911
AllCCS[M+Na-2H]-310.332859911
AllCCS[M+HCOO]-315.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 10V, Positive-QTOFsplash10-00di-9605021310-963d37a5c0a6a8c3b5812017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 20V, Positive-QTOFsplash10-00fr-4914021100-da28e55acbc5e55e76152017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 40V, Positive-QTOFsplash10-00di-9824010200-b5b2c55602c29375ed1a2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 10V, Negative-QTOFsplash10-0ard-9000000008-70e85b5126294f4866f82017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 20V, Negative-QTOFsplash10-0a4m-8001001009-d8431ee82b28629bac332017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 40V, Negative-QTOFsplash10-0a4i-9001111000-9de36ae5c0196bc1ca982017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 10V, Positive-QTOFsplash10-03di-9000000000-eb21ccd98d434e431a1e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 20V, Positive-QTOFsplash10-03dl-9000210241-b63ee10d53ba3efc65cb2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 40V, Positive-QTOFsplash10-022l-9780340000-45c697c4a631655e28112021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 10V, Negative-QTOFsplash10-0a4i-9000000000-6f7d24ea48539f7cd9fb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 20V, Negative-QTOFsplash10-052f-9000100016-0338af4c69622fd514d82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin 40V, Negative-QTOFsplash10-052g-9003871073-646bd5ef5605a552ce672021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Prostate Tissue
Tissue Locations
  • Prostate
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Prostate TissueDetected and Quantified0.5 (0.0-1.0) umol/g tissueAdult (>18 years old)Both
Prostate cancer		 details
Associated Disorders and Diseases
Disease References
Prostate cancer
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Associated OMIM IDs
DrugBank IDDB12126
Phenol Explorer Compound IDNot Available
FooDB IDFDB023350
KNApSAcK IDNot Available
Chemspider ID388341
KEGG Compound IDC00306
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBradykinin
METLIN IDNot Available
PubChem Compound439201
PDB IDNot Available
ChEBI ID3165
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferencePostnov, V. N. Some aspects of the synthesis of organic functional groups on inorganic matrices. Napravl. Sintez Tverd. Veshchestv (1987), (2), 109-20.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
  2. Palkhiwala SA, Frishman WH, Warshafsky S: Bradykinin for the treatment of cardiovascular disease. Heart Dis. 2001 Sep-Oct;3(5):333-9. [PubMed:11975815 ]

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 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
2. Coagulation factor XII
General function:
Involved in serine-type endopeptidase activity
Specific function:
Factor XII is a serum glycoprotein that participates in the initiation of blood coagulation, fibrinolysis, and the generation of bradykinin and angiotensin. Prekallikrein is cleaved by factor XII to form kallikrein, which then cleaves factor XII first to alpha-factor XIIa and then trypsin cleaves it to beta- factor XIIa. Alpha-factor XIIa activates factor XI to factor XIa
Gene Name:
F12
Uniprot ID:
P00748
Molecular weight:
67817.6
Enzyme Details
3. Kininogen-1
General function:
Involved in cysteine-type endopeptidase inhibitor activity
Specific function:
(1) Kininogens are inhibitors of thiol proteases; (2) HMW-kininogen plays an important role in blood coagulation by helping to position optimally prekallikrein and factor XI next to factor XII; (3) HMW-kininogen inhibits the thrombin- and plasmin- induced aggregation of thrombocytes; (4) the active peptide bradykinin that is released from HMW-kininogen shows a variety of physiological effects:(4A) influence in smooth muscle contraction, (4B) induction of hypotension, (4C) natriuresis and diuresis, (4D) decrease in blood glucose level, (4E) it is a mediator of inflammation and causes (4E1) increase in vascular permeability, (4E2) stimulation of nociceptors (4E3) release of other mediators of inflammation (e.g. prostaglandins), (4F) it has a cardioprotective effect (directly via bradykinin action, indirectly via endothelium-derived relaxing factor action); (5) LMW-kininogen inhibits the aggregation of thrombocytes; (6) LMW- kininogen is in contrast to HMW-kininogen not involved in blood clotting
Gene Name:
KNG1
Uniprot ID:
P01042
Molecular weight:
71957.0
Enzyme Details
4. Plasma kallikrein
General function:
Involved in serine-type endopeptidase activity
Specific function:
The enzyme cleaves Lys-Arg and Arg-Ser bonds. It activates, in a reciprocal reaction, factor XII after its binding to a negatively charged surface. It also releases bradykinin from HMW kininogen and may also play a role in the renin-angiotensin system by converting prorenin into renin
Gene Name:
KLKB1
Uniprot ID:
P03952
Molecular weight:
71369.2
Enzyme Details
5. 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
6. B2 bradykinin receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for bradykinin. It is associated with G proteins that activate a phosphatidylinositol-calcium second messenger system
Gene Name:
BDKRB2
Uniprot ID:
P30411
Molecular weight:
44460.2
Enzyme Details
7. Protein MRVI1
General function:
Not Available
Specific function:
Play a role as NO/PRKG1-dependent regulator of IP3- induced calcium release; its phosphorylation by PRKG1 inhibits bradykinin and IP3-induced calcium release from intracellular stores. Recruits PRKG1 to the endoplasmic reticulum and may mediate the assembly of PRKG1 and ITPR1 in a macrocomplex. Involved in PRKG1 signaling cascade leading to inhibition of platelet activation and aggregation. Mediates also NO-dependent inhibition of calcium signaling in gastrointestinal smooth muscle contributing to NO-dependent relaxation
Gene Name:
MRVI1
Uniprot ID:
Q9Y6F6
Molecular weight:
96144.2
Enzyme Details
8. Relaxin-3 receptor 2
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
High affinity receptor for INSL5. Also acts as receptor for RLN3/relaxin-3, as well as bradykinin and kallidin. Binding of the ligand inhibit cAMP accumulation
Gene Name:
RXFP4
Uniprot ID:
Q8TDU9
Molecular weight:
41141.0
Enzyme Details
9. Endoplasmic reticulum aminopeptidase 1
General function:
Involved in proteolysis
Specific function:
Aminopeptidase that plays a central role in peptide trimming, a step required for the generation of most HLA class I- binding peptides. Peptide trimming is essential to customize longer precursor peptides to fit them to the correct length required for presentation on MHC class I molecules. Strongly prefers substrates 9-16 residues long. Rapidly degrades 13-mer to a 9-mer and then stops. Preferentially hydrolyzes the residue Leu and peptides with a hydrophobic C-terminus, while it has weak activity toward peptides with charged C-terminus. May play a role in the inactivation of peptide hormones. May be involved in the regulation of blood pressure through the inactivation of angiotensin II and/or the generation of bradykinin in the kidney
Gene Name:
ERAP1
Uniprot ID:
Q9NZ08
Molecular weight:
107233.9
Enzyme Details
10. Neurolysin, mitochondrial
General function:
Involved in metalloendopeptidase activity
Specific function:
Hydrolyzes oligopeptides such as neurotensin, bradykinin and dynorphin A
Gene Name:
NLN
Uniprot ID:
Q9BYT8
Molecular weight:
80651.1

Only showing the first 10 proteins. There are 15 proteins in total.

Show all enzymes and transporters