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Showing metabocard for Bradykinin hydroxyproline (HMDB0011728)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-03-02 17:13:21 UTC
Update Date2021-09-14 15:15:58 UTC
HMDB IDHMDB0011728
Secondary Accession Numbers
  • HMDB11728
Metabolite Identification
Common NameBradykinin hydroxyproline
DescriptionBradykinin hydroxyproline is a bradykinin analog where the third amino acid, proline, is replaced with hydroxyproline. Bradykinin 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?1582752944
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011728 (Bradykinin hydroxyproline)


  Mrv1652307031918112D          

 77 81  0  0  0  0            999 V2000
 9995.3392 9998.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.450610000.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.878610000.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5926 9999.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.306010000.3161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10001.734510000.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.4518 9999.9047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.165010000.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for HMDB0011728 (Bradykinin hydroxyproline)

HMDB0011728
     RDKit          3D
Bradykinin hydroxyproline
150154  0  0  0  0  0  0  0  0999 V2000
  -11.9352    5.6304    0.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7637    5.4616    1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6142    6.5728    2.7292 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7352    4.1040    2.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5256    3.3096    2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7795    1.9352    2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8953    1.2283    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6172    1.0072    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7927    0.3317    0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3886    0.2616    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2889    0.7753    0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3884   -1.0430   -0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5460   -1.7708   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0693   -3.1430   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6519   -3.2238   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911   -1.8061   -0.6277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6912   -1.4129   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4099   -0.5587   -2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -1.8620   -2.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0930   -1.4141   -3.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933   -1.5611   -3.8578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0251   -1.5851   -5.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969   -2.9486   -3.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356   -2.8140   -2.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2574   -3.1861   -0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516   -0.9867   -0.4764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -0.4396    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4225   -1.1858    0.4021 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3618   -5.4743   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2711   -4.8648   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -3.8473   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -0.6299   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -0.3240   -1.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -0.4508   -0.3450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    0.0766   -1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8122    1.5912   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    2.1374   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -0.5085   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -1.3228    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.2385   -1.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    0.6043   -2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.0091   -3.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -0.6247   -2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150   -0.7334   -1.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1756    0.0282   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    1.0191    0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966   -0.3999    0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837    0.3183    1.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8311   -0.5264    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907   -1.8439    2.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7867   -2.1188    3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -3.3417    2.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6413   -4.3681    2.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292   -4.1490    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647   -2.9060    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    0.5712    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122    0.1260    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714    1.3204    2.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5641    1.6029    2.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7665    3.0582    1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0377    3.3789    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2822    4.8385   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6932    5.0916   -0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    6.3843   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4585    7.4504   -0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0011728 (Bradykinin hydroxyproline)


  Mrv1652307031918112D          

 77 81  0  0  0  0            999 V2000
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 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 32  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 34 35  1  0  0  0  0
 40 41  1  0  0  0  0
 40 50  2  0  0  0  0
 41 42  1  0  0  0  0
 41 49  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 51 52  1  0  0  0  0
 51 55  1  0  0  0  0
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 51 40  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 56 57  1  0  0  0  0
 56 60  1  0  0  0  0
  1 56  1  0  0  0  0
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  9 70  1  0  0  0  0
 18 63  1  0  0  0  0
 73 77  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 13 74  1  0  0  0  0
 73 15  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0011728

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[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/C50H73N15O12/c51-32(15-7-19-56-49(52)53)45(73)64-22-10-18-38(64)47(75)65-27-31(67)25-39(65)43(71)58-26-40(68)59-34(23-29-11-3-1-4-12-29)41(69)62-36(28-66)46(74)63-21-9-17-37(63)44(72)61-35(24-30-13-5-2-6-14-30)42(70)60-33(48(76)77)16-8-20-57-50(54)55/h1-6,11-14,31-39,66-67H,7-10,15-28,51H2,(H,58,71)(H,59,68)(H,60,70)(H,61,72)(H,62,69)(H,76,77)(H4,52,53,56)(H4,54,55,57)/t31-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1

> <INCHI_KEY>
JXRLHZCEMXTCBN-DIBGMJQNSA-N

> <FORMULA>
C50H73N15O12

> <MOLECULAR_WEIGHT>
1076.2079

> <EXACT_MASS>
1075.556312875

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
111.31503411314056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-7.852803165294928

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.414807158198238

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0496648182262147

> <JCHEM_PKA_STRONGEST_BASIC>
12.33527864903964

> <JCHEM_POLAR_SURFACE_AREA>
434.01

> <JCHEM_REFRACTIVITY>
296.40109999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011728 (Bradykinin hydroxyproline)

HMDB0011728
     RDKit          3D
Bradykinin hydroxyproline
150154  0  0  0  0  0  0  0  0999 V2000
  -11.9352    5.6304    0.5920 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7637    5.4616    1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6142    6.5728    2.7292 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7352    4.1040    2.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5256    3.3096    2.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7795    1.9352    2.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8953    1.2283    2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6172    1.0072    0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.7927    0.3317    0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3886    0.2616    0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2889    0.7753    0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3884   -1.0430   -0.3016 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5460   -1.7708   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0693   -3.1430   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6519   -3.2238   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911   -1.8061   -0.6277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6912   -1.4129   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4099   -0.5587   -2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5077   -1.8620   -2.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0930   -1.4141   -3.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933   -1.5611   -3.8578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0251   -1.5851   -5.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969   -2.9486   -3.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5356   -2.8140   -2.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8459   -2.3467   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2574   -3.1861   -0.1483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8516   -0.9867   -0.4764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2359   -0.4396    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7966   -0.5761    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -0.0293    1.9189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -1.2114    0.0279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4225   -1.1858    0.4021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9990   -2.5351    0.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -3.6304   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -4.4577   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -5.4743   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911   -5.6773   -1.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -4.8648   -1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -3.8473   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -0.6299   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -0.3240   -1.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -0.4508   -0.3450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    0.0766   -1.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8122    1.5912   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    2.1374   -1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -0.5085   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -1.3228    0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.2385   -1.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4316    0.6043   -2.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    0.0091   -3.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414   -0.6247   -2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150   -0.7334   -1.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1756    0.0282   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    1.0191    0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966   -0.3999    0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837    0.3183    1.5611 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8311   -0.5264    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907   -1.8439    2.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7867   -2.1188    3.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -3.3417    2.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6413   -4.3681    2.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292   -4.1490    2.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7647   -2.9060    2.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    0.5712    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122    0.1260    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714    1.3204    2.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5641    1.6029    2.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7665    3.0582    1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0377    3.3789    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2822    4.8385   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6932    5.0916   -0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    6.3843   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4585    7.4504   -0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3774    6.5311   -1.2399 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3168    1.3027    3.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7472    0.8893    4.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6900    1.4815    3.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0481    4.8625   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8180    7.2501    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2513    6.7393    3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6087    3.7479    2.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6940    3.7667    2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2279    3.2761    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0891    2.0844    3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8567    1.3246    2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1111    0.2649    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8180    1.8273    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5437    2.0239    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4535    0.0211    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3624    1.0437   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2028   -1.9061    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1343   -1.2874   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0190   -3.1773   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7023   -3.9621   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0881   -3.9613   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7880   -3.4700    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4742   -1.5626    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4088   -0.3699   -4.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4498   -2.1057   -4.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.7706   -3.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.8060   -5.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8110   -3.6717   -3.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935   -3.1706   -2.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9433   -3.8428   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3629   -0.3064   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7976   -0.9045    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603    0.6426    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -1.7120   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087   -0.5045    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -2.5200    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -2.7704    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -4.3190    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -6.1110   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066   -6.4710   -2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654   -5.0749   -2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -3.2385   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.7062    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921    0.0120   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    1.7059    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    2.1013   -1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    2.0861   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    1.6455   -2.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    0.5105   -3.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    0.7769   -4.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.8268   -4.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022    0.0849   -2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8630   -1.6169   -2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4941   -1.8034   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639   -1.2382    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4239    1.2524    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783   -0.6232    3.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365    0.0228    3.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3678   -1.3078    3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4126   -3.5539    3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0530   -5.3525    2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710   -4.9799    1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -2.7241    1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    1.6945    3.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8791    1.0192    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8584    3.1587    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4533    3.7610    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9230    3.2987    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2921    2.7756   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7139    5.1302   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9872    5.4357    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4005    4.3311   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    7.2794    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2826    6.3912   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4139    6.7806   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0333    2.2493    3.8390 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
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 56 64  1  0
 64 65  2  0
 64 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  1  0
 72 73  2  3
 72 74  1  0
 67 75  1  0
 75 76  2  0
 75 77  1  0
 16 12  1  0
 24 19  1  0
 39 34  1  0
 52 48  1  0
 63 58  1  0
  1 78  1  0
  3 79  1  0
  3 80  1  0
  4 81  1  0
  5 82  1  0
  5 83  1  0
  6 84  1  0
  6 85  1  0
  7 86  1  0
  7 87  1  0
  8 88  1  6
  9 89  1  0
  9 90  1  0
 13 91  1  0
 13 92  1  0
 14 93  1  0
 14 94  1  0
 15 95  1  0
 15 96  1  0
 16 97  1  1
 20 98  1  0
 20 99  1  0
 21100  1  1
 22101  1  0
 23102  1  0
 23103  1  0
 24104  1  1
 27105  1  0
 28106  1  0
 28107  1  0
 31108  1  0
 32109  1  1
 33110  1  0
 33111  1  0
 35112  1  0
 36113  1  0
 37114  1  0
 38115  1  0
 39116  1  0
 42117  1  0
 43118  1  6
 44119  1  0
 44120  1  0
 45121  1  0
 49122  1  0
 49123  1  0
 50124  1  0
 50125  1  0
 51126  1  0
 51127  1  0
 52128  1  1
 55129  1  0
 56130  1  1
 57131  1  0
 57132  1  0
 59133  1  0
 60134  1  0
 61135  1  0
 62136  1  0
 63137  1  0
 66138  1  0
 67139  1  6
 68140  1  0
 68141  1  0
 69142  1  0
 69143  1  0
 70144  1  0
 70145  1  0
 71146  1  0
 73147  1  0
 74148  1  0
 74149  1  0
 77150  1  0
M  END
Download

PDB for HMDB0011728 (Bradykinin hydroxyproline)

HEADER    PROTEIN                                 03-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUL-19         0                                  
HETATM    1  C   UNK     0    8657.9678664.052   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8659.2998663.281   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8660.5758666.489   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8661.9088667.257   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8663.2418666.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8664.5738667.257   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8665.9068666.489   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    8667.2388667.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8667.2388668.796   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.5738666.489   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8669.9048667.257   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0    8671.2438666.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8672.5758667.257   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8672.5758668.796   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8675.1808668.969   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0    8676.5118669.738   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0    8677.8468668.969   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8679.1778669.738   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8677.8468666.072   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8679.1938665.324   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    8679.1938663.785   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8680.5248663.017   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8681.8558663.785   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8683.1868663.017   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0    8684.5228663.785   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0    8685.8538663.017   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0    8685.8538661.478   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0    8687.1808663.785   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0    8677.8618663.017   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8676.5268663.785   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8677.8618661.478   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8676.5118665.301   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0    8673.8448669.738   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0    8671.2438664.950   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0    8672.5758664.178   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8668.5738664.950   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0    8664.5738668.796   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0    8660.5758664.950   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0    8656.3628669.958   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0    8655.4168665.763   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8654.0838666.535   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8652.7508665.763   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8651.4178666.535   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8650.0848665.763   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0    8648.7518666.535   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0    8647.4188665.763   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0    8647.4188664.224   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0    8646.0788666.538   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0    8654.0838668.072   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0    8656.7488666.535   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0    8655.3838664.203   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0    8654.1388663.298   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    8654.6138661.833   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    8656.1538661.833   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8656.6298663.298   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0    8658.0018666.333   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0    8659.2478667.239   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    8658.7718668.703   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    8657.2318668.703   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    8656.7558667.239   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    8683.1798668.970   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    8681.8458669.739   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0    8680.5118668.969   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0    8680.5118667.429   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0    8681.8458666.659   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0    8683.1798667.429   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0    8671.2428671.105   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0    8669.9088671.875   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0    8668.5758671.105   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0    8668.5748669.565   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0    8669.9088668.795   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0    8671.2428669.565   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0    8675.1468667.411   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0    8673.9018666.506   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0    8674.3768665.041   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0    8675.9168665.041   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0    8676.3928666.506   0.000  0.00  0.00           C+0
CONECT    1    2   55   56                                                  
CONECT    2    1                                                            
CONECT    3    4   38   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   70                                                       
CONECT   10    8   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14   74                                                  
CONECT   14   13                                                            
CONECT   15   16   33   73                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   63                                                       
CONECT   19   17   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   19                                                            
CONECT   33   15                                                            
CONECT   34   12   35                                                       
CONECT   35   34                                                            
CONECT   36   10                                                            
CONECT   37    6                                                            
CONECT   38    3                                                            
CONECT   39   59                                                            
CONECT   40   41   50   51                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   41                                                            
CONECT   50   40                                                            
CONECT   51   52   55   40                                                  
CONECT   52   53   51                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   51    1                                                  
CONECT   56   57   60    1                                                  
CONECT   57   58   56    3                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   39                                                  
CONECT   60   59   56                                                       
CONECT   61   62   66                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   18                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   68   72                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71    9                                                  
CONECT   71   70   72                                                       
CONECT   72   71   67                                                       
CONECT   73   77   74   15                                                  
CONECT   74   73   75   13                                                  
CONECT   75   76   74                                                       
CONECT   76   75   77                                                       
CONECT   77   73   76                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END
Download

3D PDB for HMDB0011728 (Bradykinin hydroxyproline)

COMPND    HMDB0011728
HETATM    1  N1  UNL     1     -11.935   5.630   0.592  1.00  0.00           N  
HETATM    2  C1  UNL     1     -11.764   5.462   1.865  1.00  0.00           C  
HETATM    3  N2  UNL     1     -11.614   6.573   2.729  1.00  0.00           N  
HETATM    4  N3  UNL     1     -11.735   4.104   2.336  1.00  0.00           N  
HETATM    5  C2  UNL     1     -10.526   3.310   2.192  1.00  0.00           C  
HETATM    6  C3  UNL     1     -10.780   1.935   2.771  1.00  0.00           C  
HETATM    7  C4  UNL     1     -11.895   1.228   2.066  1.00  0.00           C  
HETATM    8  C5  UNL     1     -11.617   1.007   0.591  1.00  0.00           C  
HETATM    9  N4  UNL     1     -12.793   0.332   0.051  1.00  0.00           N  
HETATM   10  C6  UNL     1     -10.389   0.262   0.325  1.00  0.00           C  
HETATM   11  O1  UNL     1      -9.289   0.775   0.654  1.00  0.00           O  
HETATM   12  N5  UNL     1     -10.388  -1.043  -0.302  1.00  0.00           N  
HETATM   13  C7  UNL     1     -11.546  -1.771  -0.711  1.00  0.00           C  
HETATM   14  C8  UNL     1     -11.069  -3.143  -1.096  1.00  0.00           C  
HETATM   15  C9  UNL     1      -9.652  -3.224  -0.502  1.00  0.00           C  
HETATM   16  C10 UNL     1      -9.191  -1.806  -0.628  1.00  0.00           C  
HETATM   17  C11 UNL     1      -8.691  -1.413  -1.939  1.00  0.00           C  
HETATM   18  O2  UNL     1      -9.410  -0.559  -2.583  1.00  0.00           O  
HETATM   19  N6  UNL     1      -7.508  -1.862  -2.587  1.00  0.00           N  
HETATM   20  C12 UNL     1      -7.093  -1.414  -3.895  1.00  0.00           C  
HETATM   21  C13 UNL     1      -5.593  -1.561  -3.858  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.025  -1.585  -5.129  1.00  0.00           O  
HETATM   23  C14 UNL     1      -5.497  -2.949  -3.205  1.00  0.00           C  
HETATM   24  C15 UNL     1      -6.536  -2.814  -2.096  1.00  0.00           C  
HETATM   25  C16 UNL     1      -5.846  -2.347  -0.854  1.00  0.00           C  
HETATM   26  O4  UNL     1      -5.257  -3.186  -0.148  1.00  0.00           O  
HETATM   27  N7  UNL     1      -5.852  -0.987  -0.476  1.00  0.00           N  
HETATM   28  C17 UNL     1      -5.236  -0.440   0.692  1.00  0.00           C  
HETATM   29  C18 UNL     1      -3.797  -0.576   0.853  1.00  0.00           C  
HETATM   30  O5  UNL     1      -3.309  -0.029   1.919  1.00  0.00           O  
HETATM   31  N8  UNL     1      -2.838  -1.211   0.028  1.00  0.00           N  
HETATM   32  C19 UNL     1      -1.423  -1.186   0.402  1.00  0.00           C  
HETATM   33  C20 UNL     1      -0.999  -2.535   0.867  1.00  0.00           C  
HETATM   34  C21 UNL     1      -1.127  -3.630  -0.088  1.00  0.00           C  
HETATM   35  C22 UNL     1      -2.227  -4.458  -0.075  1.00  0.00           C  
HETATM   36  C23 UNL     1      -2.362  -5.474  -0.978  1.00  0.00           C  
HETATM   37  C24 UNL     1      -1.391  -5.677  -1.912  1.00  0.00           C  
HETATM   38  C25 UNL     1      -0.271  -4.865  -1.954  1.00  0.00           C  
HETATM   39  C26 UNL     1      -0.159  -3.847  -1.034  1.00  0.00           C  
HETATM   40  C27 UNL     1      -0.554  -0.630  -0.642  1.00  0.00           C  
HETATM   41  O6  UNL     1      -1.003  -0.324  -1.751  1.00  0.00           O  
HETATM   42  N9  UNL     1       0.814  -0.451  -0.345  1.00  0.00           N  
HETATM   43  C28 UNL     1       1.809   0.077  -1.266  1.00  0.00           C  
HETATM   44  C29 UNL     1       1.812   1.591  -0.977  1.00  0.00           C  
HETATM   45  O7  UNL     1       0.575   2.137  -1.204  1.00  0.00           O  
HETATM   46  C30 UNL     1       3.114  -0.508  -0.948  1.00  0.00           C  
HETATM   47  O8  UNL     1       3.187  -1.323   0.038  1.00  0.00           O  
HETATM   48  N10 UNL     1       4.309  -0.238  -1.648  1.00  0.00           N  
HETATM   49  C31 UNL     1       4.432   0.604  -2.817  1.00  0.00           C  
HETATM   50  C32 UNL     1       5.603   0.009  -3.580  1.00  0.00           C  
HETATM   51  C33 UNL     1       6.441  -0.625  -2.517  1.00  0.00           C  
HETATM   52  C34 UNL     1       5.615  -0.733  -1.300  1.00  0.00           C  
HETATM   53  C35 UNL     1       6.176   0.028  -0.144  1.00  0.00           C  
HETATM   54  O9  UNL     1       5.599   1.019   0.323  1.00  0.00           O  
HETATM   55  N11 UNL     1       7.397  -0.400   0.427  1.00  0.00           N  
HETATM   56  C36 UNL     1       7.984   0.318   1.561  1.00  0.00           C  
HETATM   57  C37 UNL     1       7.831  -0.526   2.826  1.00  0.00           C  
HETATM   58  C38 UNL     1       8.491  -1.844   2.704  1.00  0.00           C  
HETATM   59  C39 UNL     1       9.787  -2.119   3.062  1.00  0.00           C  
HETATM   60  C40 UNL     1      10.398  -3.342   2.944  1.00  0.00           C  
HETATM   61  C41 UNL     1       9.641  -4.368   2.422  1.00  0.00           C  
HETATM   62  C42 UNL     1       8.329  -4.149   2.043  1.00  0.00           C  
HETATM   63  C43 UNL     1       7.765  -2.906   2.183  1.00  0.00           C  
HETATM   64  C44 UNL     1       9.395   0.571   1.284  1.00  0.00           C  
HETATM   65  O10 UNL     1       9.912   0.126   0.229  1.00  0.00           O  
HETATM   66  N12 UNL     1      10.171   1.320   2.210  1.00  0.00           N  
HETATM   67  C45 UNL     1      11.564   1.603   2.002  1.00  0.00           C  
HETATM   68  C46 UNL     1      11.766   3.058   1.612  1.00  0.00           C  
HETATM   69  C47 UNL     1      11.038   3.379   0.353  1.00  0.00           C  
HETATM   70  C48 UNL     1      11.282   4.838  -0.005  1.00  0.00           C  
HETATM   71  N13 UNL     1      12.693   5.092  -0.221  1.00  0.00           N  
HETATM   72  C49 UNL     1      13.140   6.384  -0.568  1.00  0.00           C  
HETATM   73  N14 UNL     1      12.459   7.450  -0.290  1.00  0.00           N  
HETATM   74  N15 UNL     1      14.377   6.531  -1.240  1.00  0.00           N  
HETATM   75  C50 UNL     1      12.317   1.303   3.221  1.00  0.00           C  
HETATM   76  O11 UNL     1      11.747   0.889   4.243  1.00  0.00           O  
HETATM   77  O12 UNL     1      13.690   1.482   3.239  1.00  0.00           O  
HETATM   78  H1  UNL     1     -12.048   4.862  -0.074  1.00  0.00           H  
HETATM   79  H2  UNL     1     -10.818   7.250   2.550  1.00  0.00           H  
HETATM   80  H3  UNL     1     -12.251   6.739   3.518  1.00  0.00           H  
HETATM   81  H4  UNL     1     -12.609   3.748   2.770  1.00  0.00           H  
HETATM   82  H5  UNL     1      -9.694   3.767   2.801  1.00  0.00           H  
HETATM   83  H6  UNL     1     -10.228   3.276   1.143  1.00  0.00           H  
HETATM   84  H7  UNL     1     -11.089   2.084   3.837  1.00  0.00           H  
HETATM   85  H8  UNL     1      -9.857   1.325   2.833  1.00  0.00           H  
HETATM   86  H9  UNL     1     -12.111   0.265   2.576  1.00  0.00           H  
HETATM   87  H10 UNL     1     -12.818   1.827   2.143  1.00  0.00           H  
HETATM   88  H11 UNL     1     -11.544   2.024   0.127  1.00  0.00           H  
HETATM   89  H12 UNL     1     -13.454   0.021   0.814  1.00  0.00           H  
HETATM   90  H13 UNL     1     -13.362   1.044  -0.498  1.00  0.00           H  
HETATM   91  H14 UNL     1     -12.203  -1.906   0.203  1.00  0.00           H  
HETATM   92  H15 UNL     1     -12.134  -1.287  -1.525  1.00  0.00           H  
HETATM   93  H16 UNL     1     -11.019  -3.177  -2.201  1.00  0.00           H  
HETATM   94  H17 UNL     1     -11.702  -3.962  -0.706  1.00  0.00           H  
HETATM   95  H18 UNL     1      -9.088  -3.961  -1.059  1.00  0.00           H  
HETATM   96  H19 UNL     1      -9.788  -3.470   0.572  1.00  0.00           H  
HETATM   97  H20 UNL     1      -8.474  -1.563   0.192  1.00  0.00           H  
HETATM   98  H21 UNL     1      -7.409  -0.370  -4.103  1.00  0.00           H  
HETATM   99  H22 UNL     1      -7.450  -2.106  -4.714  1.00  0.00           H  
HETATM  100  H23 UNL     1      -5.171  -0.771  -3.213  1.00  0.00           H  
HETATM  101  H24 UNL     1      -4.395  -0.806  -5.255  1.00  0.00           H  
HETATM  102  H25 UNL     1      -5.811  -3.672  -3.981  1.00  0.00           H  
HETATM  103  H26 UNL     1      -4.494  -3.171  -2.856  1.00  0.00           H  
HETATM  104  H27 UNL     1      -6.943  -3.843  -1.973  1.00  0.00           H  
HETATM  105  H28 UNL     1      -6.363  -0.306  -1.127  1.00  0.00           H  
HETATM  106  H29 UNL     1      -5.798  -0.904   1.562  1.00  0.00           H  
HETATM  107  H30 UNL     1      -5.560   0.643   0.769  1.00  0.00           H  
HETATM  108  H31 UNL     1      -3.061  -1.712  -0.851  1.00  0.00           H  
HETATM  109  H32 UNL     1      -1.309  -0.504   1.308  1.00  0.00           H  
HETATM  110  H33 UNL     1       0.031  -2.520   1.329  1.00  0.00           H  
HETATM  111  H34 UNL     1      -1.655  -2.770   1.765  1.00  0.00           H  
HETATM  112  H35 UNL     1      -3.003  -4.319   0.676  1.00  0.00           H  
HETATM  113  H36 UNL     1      -3.247  -6.111  -0.942  1.00  0.00           H  
HETATM  114  H37 UNL     1      -1.507  -6.471  -2.611  1.00  0.00           H  
HETATM  115  H38 UNL     1       0.465  -5.075  -2.719  1.00  0.00           H  
HETATM  116  H39 UNL     1       0.736  -3.238  -1.108  1.00  0.00           H  
HETATM  117  H40 UNL     1       1.192  -0.706   0.615  1.00  0.00           H  
HETATM  118  H41 UNL     1       1.492   0.012  -2.315  1.00  0.00           H  
HETATM  119  H42 UNL     1       2.037   1.706   0.102  1.00  0.00           H  
HETATM  120  H43 UNL     1       2.570   2.101  -1.569  1.00  0.00           H  
HETATM  121  H44 UNL     1      -0.038   2.086  -0.427  1.00  0.00           H  
HETATM  122  H45 UNL     1       4.673   1.646  -2.593  1.00  0.00           H  
HETATM  123  H46 UNL     1       3.526   0.511  -3.481  1.00  0.00           H  
HETATM  124  H47 UNL     1       6.138   0.777  -4.175  1.00  0.00           H  
HETATM  125  H48 UNL     1       5.245  -0.827  -4.248  1.00  0.00           H  
HETATM  126  H49 UNL     1       7.302   0.085  -2.328  1.00  0.00           H  
HETATM  127  H50 UNL     1       6.863  -1.617  -2.852  1.00  0.00           H  
HETATM  128  H51 UNL     1       5.494  -1.803  -1.025  1.00  0.00           H  
HETATM  129  H52 UNL     1       7.864  -1.238   0.019  1.00  0.00           H  
HETATM  130  H53 UNL     1       7.424   1.252   1.754  1.00  0.00           H  
HETATM  131  H54 UNL     1       6.778  -0.623   3.121  1.00  0.00           H  
HETATM  132  H55 UNL     1       8.336   0.023   3.657  1.00  0.00           H  
HETATM  133  H56 UNL     1      10.368  -1.308   3.470  1.00  0.00           H  
HETATM  134  H57 UNL     1      11.413  -3.554   3.226  1.00  0.00           H  
HETATM  135  H58 UNL     1      10.053  -5.353   2.301  1.00  0.00           H  
HETATM  136  H59 UNL     1       7.771  -4.980   1.638  1.00  0.00           H  
HETATM  137  H60 UNL     1       6.742  -2.724   1.891  1.00  0.00           H  
HETATM  138  H61 UNL     1       9.741   1.695   3.086  1.00  0.00           H  
HETATM  139  H62 UNL     1      11.879   1.019   1.101  1.00  0.00           H  
HETATM  140  H63 UNL     1      12.858   3.159   1.423  1.00  0.00           H  
HETATM  141  H64 UNL     1      11.453   3.761   2.395  1.00  0.00           H  
HETATM  142  H65 UNL     1       9.923   3.299   0.486  1.00  0.00           H  
HETATM  143  H66 UNL     1      11.292   2.776  -0.520  1.00  0.00           H  
HETATM  144  H67 UNL     1      10.714   5.130  -0.909  1.00  0.00           H  
HETATM  145  H68 UNL     1      10.987   5.436   0.887  1.00  0.00           H  
HETATM  146  H69 UNL     1      13.400   4.331  -0.129  1.00  0.00           H  
HETATM  147  H70 UNL     1      11.536   7.279   0.219  1.00  0.00           H  
HETATM  148  H71 UNL     1      15.283   6.391  -0.736  1.00  0.00           H  
HETATM  149  H72 UNL     1      14.414   6.781  -2.248  1.00  0.00           H  
HETATM  150  H73 UNL     1      14.033   2.249   3.839  1.00  0.00           H  
CONECT    1    2    2   78
CONECT    2    3    4
CONECT    3   79   80
CONECT    4    5   81
CONECT    5    6   82   83
CONECT    6    7   84   85
CONECT    7    8   86   87
CONECT    8    9   10   88
CONECT    9   89   90
CONECT   10   11   11   12
CONECT   12   13   16
CONECT   13   14   91   92
CONECT   14   15   93   94
CONECT   15   16   95   96
CONECT   16   17   97
CONECT   17   18   18   19
CONECT   19   20   24
CONECT   20   21   98   99
CONECT   21   22   23  100
CONECT   22  101
CONECT   23   24  102  103
CONECT   24   25  104
CONECT   25   26   26   27
CONECT   27   28  105
CONECT   28   29  106  107
CONECT   29   30   30   31
CONECT   31   32  108
CONECT   32   33   40  109
CONECT   33   34  110  111
CONECT   34   35   35   39
CONECT   35   36  112
CONECT   36   37   37  113
CONECT   37   38  114
CONECT   38   39   39  115
CONECT   39  116
CONECT   40   41   41   42
CONECT   42   43  117
CONECT   43   44   46  118
CONECT   44   45  119  120
CONECT   45  121
CONECT   46   47   47   48
CONECT   48   49   52
CONECT   49   50  122  123
CONECT   50   51  124  125
CONECT   51   52  126  127
CONECT   52   53  128
CONECT   53   54   54   55
CONECT   55   56  129
CONECT   56   57   64  130
CONECT   57   58  131  132
CONECT   58   59   59   63
CONECT   59   60  133
CONECT   60   61   61  134
CONECT   61   62  135
CONECT   62   63   63  136
CONECT   63  137
CONECT   64   65   65   66
CONECT   66   67  138
CONECT   67   68   75  139
CONECT   68   69  140  141
CONECT   69   70  142  143
CONECT   70   71  144  145
CONECT   71   72  146
CONECT   72   73   73   74
CONECT   73  147
CONECT   74  148  149
CONECT   75   76   76   77
CONECT   77  150
END
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SMILES for HMDB0011728 (Bradykinin hydroxyproline)

N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[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 HMDB0011728 (Bradykinin hydroxyproline)

InChI=1S/C50H73N15O12/c51-32(15-7-19-56-49(52)53)45(73)64-22-10-18-38(64)47(75)65-27-31(67)25-39(65)43(71)58-26-40(68)59-34(23-29-11-3-1-4-12-29)41(69)62-36(28-66)46(74)63-21-9-17-37(63)44(72)61-35(24-30-13-5-2-6-14-30)42(70)60-33(48(76)77)16-8-20-57-50(54)55/h1-6,11-14,31-39,66-67H,7-10,15-28,51H2,(H,58,71)(H,59,68)(H,60,70)(H,61,72)(H,62,69)(H,76,77)(H4,52,53,56)(H4,54,55,57)/t31-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(L-4-Hydroxyproline)bradykininChEBI
3-Hydroxy-pro-bradykininChEBI
Arg-3-hyp-bradykininChEBI
Arg-pro-hyp-gly-phe-ser-pro-phe-argChEBI
Bradykinin hydroxy-pro(3)ChEBI
Bradykinin, hydroxy-pro(3)ChEBI
Hydroxy-pro(3)-bradykininChEBI
Hydroxyproline(3)-bradykininChEBI
L-Arg-L-pro-L-hyp-gly-L-phe-L-ser-L-pro-L-phe-L-argChEBI
Arg-hyp(3)-bradykininHMDB
Bradykinin hydroxyprolineChEBI
3-Hydroxyproline-bradykininHMDB
3-L-(trans-4-Hydroxyproline)-bradykininHMDB
L-Arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-L-arginineHMDB
Chemical FormulaC50H73N15O12
Average Molecular Weight1076.2079
Monoisotopic Molecular Weight1075.556312875
IUPAC Name(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
Traditional Name(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S,4R)-1-[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}acetamido)-3-phenylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-5-carbamimidamidopentanoic acid
CAS Registry Number37642-65-2
SMILES
N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[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/C50H73N15O12/c51-32(15-7-19-56-49(52)53)45(73)64-22-10-18-38(64)47(75)65-27-31(67)25-39(65)43(71)58-26-40(68)59-34(23-29-11-3-1-4-12-29)41(69)62-36(28-66)46(74)63-21-9-17-37(63)44(72)61-35(24-30-13-5-2-6-14-30)42(70)60-33(48(76)77)16-8-20-57-50(54)55/h1-6,11-14,31-39,66-67H,7-10,15-28,51H2,(H,58,71)(H,59,68)(H,60,70)(H,61,72)(H,62,69)(H,76,77)(H4,52,53,56)(H4,54,55,57)/t31-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1
InChI KeyJXRLHZCEMXTCBN-DIBGMJQNSA-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
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-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 amide
  • Fatty acyl
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Guanidine
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Azacycle
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Amine
  • Primary alcohol
  • Organopnictogen compound
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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 Solubility0.082 g/LALOGPS
logP-2.6ALOGPS
logP-7.9ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)-1ChemAxon
pKa (Strongest Basic)12.34ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area434.01 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity296.4 m³·mol⁻¹ChemAxon
Polarizability111.32 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]+305.97930932474
DeepCCS[M-H]-304.25630932474
DeepCCS[M-2H]-338.28730932474
DeepCCS[M+Na]+312.19130932474
AllCCS[M+H]+305.132859911
AllCCS[M+H-H2O]+306.132859911
AllCCS[M+NH4]+304.232859911
AllCCS[M+Na]+303.932859911
AllCCS[M-H]-311.032859911
AllCCS[M+Na-2H]-316.232859911
AllCCS[M+HCOO]-321.932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 10V, Positive-QTOFsplash10-0a6s-9207000011-778bbb0a73405e35634f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 20V, Positive-QTOFsplash10-004j-9747101012-b42bd37379fc0239fd492017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 40V, Positive-QTOFsplash10-01vx-9634000000-898b1109990e39d720e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 10V, Negative-QTOFsplash10-03ei-9000000002-518cbf6703868bad51a52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 20V, Negative-QTOFsplash10-0nmi-9100000002-705fbadd909ee3cd89a52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 40V, Negative-QTOFsplash10-0pi3-9101100211-d0a28afc2dea8e0ade642017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 10V, Positive-QTOFsplash10-056r-9000010000-3768382c99716ff616a22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 20V, Positive-QTOFsplash10-05r0-9000110040-80ee3c9f32cad674a0892021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 40V, Positive-QTOFsplash10-00du-9670230000-91b46fbe51940280f3352021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 10V, Negative-QTOFsplash10-00di-9000000000-c21b1d88b052e58559e62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 20V, Negative-QTOFsplash10-0r70-9000000022-0be97a67b8c9ae9813182021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bradykinin hydroxyproline 40V, Negative-QTOFsplash10-014l-9003760021-faaf717115ac5976cb442021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue Locations
  • Prostate
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028409
KNApSAcK IDNot Available
Chemspider ID148618
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound169947
PDB IDNot Available
ChEBI ID133051
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General 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 ]