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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:11:05 UTC

Update Date

2021-09-14 15:45:02 UTC

HMDB ID

HMDB0012984

Secondary Accession Numbers

HMDB12984

Metabolite Identification

Common Name

Kinetensin 1-7

Description

Kinetensin 1-7, also known as 1-7-kinetensin or KT(1-7), belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Kinetensin 1-7.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652303102016472D          

 65 67  0  0  0  0            999 V2000
10001.439510000.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.723910000.1454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.010310000.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7239 9999.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.0103 9998.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2958 9999.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.295810000.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.581410000.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.867010000.1454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8670 9999.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1526 9998.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4381 9999.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.438110000.1454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.721610000.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.007210000.1454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.292810000.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.578410000.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.863910000.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.292810001.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0072 9999.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.721610001.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7216 9998.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1526 9998.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9995.723710003.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.723710003.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.011110002.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.581410001.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.8729 9996.8338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1585 9996.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1585 9995.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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10001.439510001.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.837910001.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.551510001.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10004.271310001.4880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.271310000.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.1360 9999.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.986910001.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.700510001.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.986910002.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.122210001.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5874 9998.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8729 9997.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.012710001.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.345310001.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.600210002.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.425210002.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.680110001.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.818510000.6395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10002.4060 9999.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10003.485910000.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.416410000.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.702010000.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.987410000.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.9874 9999.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7019 9999.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.4164 9999.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  2  0  0  0  0
  6  7  1  6  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  1  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  6  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  1  0  0  0
 16 17  1  0  0  0  0
 16 19  1  6  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
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 33 34  1  0  0  0  0
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 64 65  2  0  0  0  0
 65 60  1  0  0  0  0
 65 43  1  0  0  0  0
 42 62  1  0  0  0  0
M  END

HMDB0012984
     RDKit          3D
Kinetensin 1-7
130132  0  0  0  0  0  0  0  0999 V2000
    1.5273   -1.6049    6.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -2.2558    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -2.5667    4.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3441   -1.2667    4.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -3.5823    5.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3162   -4.8272    5.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -3.9142    4.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -5.1289    4.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -3.0741    4.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -3.5022    3.4514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1442   -2.8632    3.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -3.1684    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3050   -2.9025    1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -3.0718    0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5693   -2.6627   -0.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1772   -3.1144   -1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.8759   -2.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -3.3448   -2.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -4.6651   -2.5624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -5.8604   -3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604   -6.9451   -2.8938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -6.0179   -3.9947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -1.3674    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7097   -0.4698    0.6452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493   -1.0387   -0.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    0.1714    0.2869 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3932   -0.0880    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.5374   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.7931   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836    0.4050    0.1461 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    0.4045    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558    1.4440    0.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568   -0.7928    0.0425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    1.2832   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    1.0800   -1.8856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    2.6355   -0.2224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    3.6629   -1.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6976    3.8007   -1.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512    4.0957   -0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    5.2914   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    5.0974    0.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    3.7701    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548    3.1678   -0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    4.9242   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    5.8642   -0.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    5.2444   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    4.3437   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    4.9096    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    6.4040    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    6.5534   -0.3090 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9967    6.6289   -1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    7.5772   -1.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    5.7196   -2.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    5.5690   -3.7743 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6408    4.4834   -3.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    4.0366   -4.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8337    4.5344   -4.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954    3.9322   -5.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1939    2.8557   -6.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.2941   -7.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    2.3603   -6.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.9395   -5.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    5.1349   -4.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    4.9636   -4.5531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717    4.8835   -6.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   -2.3964    7.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309   -0.9723    6.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5989   -1.0499    6.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -1.5294    4.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -3.1372    5.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -3.0127    3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -0.9806    5.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -0.4782    4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599   -1.2253    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -3.2254    6.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490   -5.5471    5.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -5.1775    4.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804   -2.1057    4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -4.6171    3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0310   -3.4701    3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -2.6765    5.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956   -1.8817    3.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247   -3.2185    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -3.3810   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2460   -2.6521   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671   -4.2275   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -3.4196   -3.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.8135   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9709   -3.3909   -4.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -2.5764   -2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -4.7329   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -6.8551   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -5.7714   -4.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076   -6.4221   -3.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373   -1.6908   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    0.5394    1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -0.9003    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9331   -1.2887    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4618    4.4142   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751    4.5840    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1557    2.4898   -5.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    4.0159   -6.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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 62129  1  0
 65130  1  0
M  END


  Mrv1652303102016472D          

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 42 62  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012984

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H65N15O9/c1-4-22(2)32(42)37(62)51-23(3)33(58)52-27(8-5-15-48-40(43)44)34(59)53-28(9-6-16-49-41(45)46)35(60)54-29(19-25-20-47-21-50-25)38(63)56-17-7-10-31(56)36(61)55-30(39(64)65)18-24-11-13-26(57)14-12-24/h11-14,20-23,27-32,57H,4-10,15-19,42H2,1-3H3,(H,47,50)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,64,65)(H4,43,44,48)(H4,45,46,49)/t22-,23-,27-,28-,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
QMQIVQMAYCBWNH-GIGALADGSA-N

> <FORMULA>
C41H65N15O9

> <MOLECULAR_WEIGHT>
912.067

> <EXACT_MASS>
911.508968733

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
94.02056564726361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-6.876576453612016

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.522957677032439

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2249938688247113

> <JCHEM_PKA_STRONGEST_BASIC>
12.210283627645815

> <JCHEM_POLAR_SURFACE_AREA>
401.84000000000003

> <JCHEM_REFRACTIVITY>
256.0149

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012984
     RDKit          3D
Kinetensin 1-7
130132  0  0  0  0  0  0  0  0999 V2000
    1.5273   -1.6049    6.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -2.2558    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -2.5667    4.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3441   -1.2667    4.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -3.5823    5.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3162   -4.8272    5.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -3.9142    4.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -5.1289    4.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -3.0741    4.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -3.5022    3.4514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1442   -2.8632    3.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -3.1684    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
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HETATM   45  O   UNK     0    8677.3088669.444   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0    8675.9768671.754   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0    8670.6288670.191   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0    8664.0308663.066   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8662.6968662.296   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8666.6908669.248   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0    8665.4458670.154   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0    8665.9208671.618   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0    8667.4608671.618   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0    8667.9368670.154   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8671.9288667.860   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0    8670.6828666.955   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0    8671.1588665.490   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    8672.6988665.490   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    8673.1748666.955   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    8678.6448667.134   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    8677.3108667.904   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    8675.9768667.134   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0    8675.9768665.594   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0    8677.3108664.824   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0    8678.6448665.594   0.000  0.00  0.00           C+0
CONECT    1    2   38   56                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   50                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   12                                                            
CONECT   23   11                                                            
CONECT   24    9   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    8                                                            
CONECT   32    6   48                                                       
CONECT   33   34   49                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    5                                                            
CONECT   38    1                                                            
CONECT   39   40   47   55                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   62                                                       
CONECT   43   65                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39                                                            
CONECT   48   32   49                                                       
CONECT   49   48   33                                                       
CONECT   50   54   51    3                                                  
CONECT   51   50   52                                                       
CONECT   52   53   51                                                       
CONECT   53   52   54                                                       
CONECT   54   50   53                                                       
CONECT   55   59   56   39                                                  
CONECT   56   55   57    1                                                  
CONECT   57   58   56                                                       
CONECT   58   57   59                                                       
CONECT   59   55   58                                                       
CONECT   60   61   65                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   42                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   60   43                                                  
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

COMPND    HMDB0012984
HETATM    1  C1  UNL     1       1.527  -1.605   6.640  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.664  -2.256   5.306  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.395  -2.567   4.588  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.344  -1.267   4.388  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.436  -3.582   5.304  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.316  -4.827   5.448  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.671  -3.914   4.538  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.752  -5.129   4.062  1.00  0.00           O  
HETATM    9  N2  UNL     1      -2.735  -3.074   4.267  1.00  0.00           N  
HETATM   10  C7  UNL     1      -3.883  -3.502   3.451  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.144  -2.863   3.938  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.583  -3.168   2.067  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.305  -2.902   1.873  1.00  0.00           O  
HETATM   14  N3  UNL     1      -4.357  -3.072   0.942  1.00  0.00           N  
HETATM   15  C10 UNL     1      -3.569  -2.663  -0.319  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.177  -3.114  -1.515  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.572  -2.876  -2.861  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.159  -3.345  -2.983  1.00  0.00           C  
HETATM   19  N4  UNL     1      -1.868  -4.665  -2.562  1.00  0.00           N  
HETATM   20  C14 UNL     1      -2.281  -5.860  -3.147  1.00  0.00           C  
HETATM   21  N5  UNL     1      -1.560  -6.945  -2.894  1.00  0.00           N  
HETATM   22  N6  UNL     1      -3.414  -6.018  -3.995  1.00  0.00           N  
HETATM   23  C15 UNL     1      -3.012  -1.367   0.050  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.710  -0.470   0.645  1.00  0.00           O  
HETATM   25  N7  UNL     1      -1.649  -1.039  -0.200  1.00  0.00           N  
HETATM   26  C16 UNL     1      -1.097   0.171   0.287  1.00  0.00           C  
HETATM   27  C17 UNL     1       0.393  -0.088   0.682  1.00  0.00           C  
HETATM   28  C18 UNL     1       1.159  -0.537  -0.534  1.00  0.00           C  
HETATM   29  C19 UNL     1       2.619  -0.793  -0.264  1.00  0.00           C  
HETATM   30  N8  UNL     1       3.284   0.405   0.146  1.00  0.00           N  
HETATM   31  C20 UNL     1       4.712   0.405   0.306  1.00  0.00           C  
HETATM   32  N9  UNL     1       5.356   1.444   0.663  1.00  0.00           N  
HETATM   33  N10 UNL     1       5.457  -0.793   0.043  1.00  0.00           N  
HETATM   34  C21 UNL     1      -1.130   1.283  -0.670  1.00  0.00           C  
HETATM   35  O4  UNL     1      -0.957   1.080  -1.886  1.00  0.00           O  
HETATM   36  N11 UNL     1      -1.353   2.636  -0.222  1.00  0.00           N  
HETATM   37  C22 UNL     1      -1.287   3.663  -1.221  1.00  0.00           C  
HETATM   38  C23 UNL     1      -2.698   3.801  -1.841  1.00  0.00           C  
HETATM   39  C24 UNL     1      -3.751   4.096  -0.875  1.00  0.00           C  
HETATM   40  C25 UNL     1      -4.331   5.291  -0.566  1.00  0.00           C  
HETATM   41  N12 UNL     1      -5.257   5.097   0.413  1.00  0.00           N  
HETATM   42  C26 UNL     1      -5.260   3.770   0.722  1.00  0.00           C  
HETATM   43  N13 UNL     1      -4.355   3.168  -0.053  1.00  0.00           N  
HETATM   44  C27 UNL     1      -0.842   4.924  -0.684  1.00  0.00           C  
HETATM   45  O5  UNL     1      -1.675   5.864  -0.451  1.00  0.00           O  
HETATM   46  N14 UNL     1       0.487   5.244  -0.371  1.00  0.00           N  
HETATM   47  C28 UNL     1       1.592   4.344  -0.147  1.00  0.00           C  
HETATM   48  C29 UNL     1       2.055   4.910   1.227  1.00  0.00           C  
HETATM   49  C30 UNL     1       1.943   6.404   0.928  1.00  0.00           C  
HETATM   50  C31 UNL     1       1.123   6.553  -0.309  1.00  0.00           C  
HETATM   51  C32 UNL     1       1.997   6.629  -1.563  1.00  0.00           C  
HETATM   52  O6  UNL     1       2.819   7.577  -1.573  1.00  0.00           O  
HETATM   53  N15 UNL     1       1.878   5.720  -2.559  1.00  0.00           N  
HETATM   54  C33 UNL     1       2.625   5.569  -3.774  1.00  0.00           C  
HETATM   55  C34 UNL     1       3.641   4.483  -3.404  1.00  0.00           C  
HETATM   56  C35 UNL     1       4.566   4.037  -4.398  1.00  0.00           C  
HETATM   57  C36 UNL     1       5.834   4.534  -4.646  1.00  0.00           C  
HETATM   58  C37 UNL     1       6.595   3.932  -5.620  1.00  0.00           C  
HETATM   59  C38 UNL     1       6.194   2.856  -6.381  1.00  0.00           C  
HETATM   60  O7  UNL     1       7.038   2.294  -7.362  1.00  0.00           O  
HETATM   61  C39 UNL     1       4.936   2.360  -6.135  1.00  0.00           C  
HETATM   62  C40 UNL     1       4.158   2.940  -5.176  1.00  0.00           C  
HETATM   63  C41 UNL     1       1.761   5.135  -4.869  1.00  0.00           C  
HETATM   64  O8  UNL     1       0.522   4.964  -4.553  1.00  0.00           O  
HETATM   65  O9  UNL     1       2.072   4.884  -6.169  1.00  0.00           O  
HETATM   66  H1  UNL     1       1.549  -2.396   7.446  1.00  0.00           H  
HETATM   67  H2  UNL     1       2.431  -0.972   6.892  1.00  0.00           H  
HETATM   68  H3  UNL     1       0.599  -1.050   6.817  1.00  0.00           H  
HETATM   69  H4  UNL     1       2.269  -1.529   4.659  1.00  0.00           H  
HETATM   70  H5  UNL     1       2.360  -3.137   5.383  1.00  0.00           H  
HETATM   71  H6  UNL     1       0.682  -3.013   3.588  1.00  0.00           H  
HETATM   72  H7  UNL     1      -0.822  -0.981   5.322  1.00  0.00           H  
HETATM   73  H8  UNL     1       0.457  -0.478   4.193  1.00  0.00           H  
HETATM   74  H9  UNL     1      -0.960  -1.225   3.480  1.00  0.00           H  
HETATM   75  H10 UNL     1      -0.703  -3.225   6.298  1.00  0.00           H  
HETATM   76  H11 UNL     1      -0.249  -5.547   5.957  1.00  0.00           H  
HETATM   77  H12 UNL     1       0.694  -5.178   4.534  1.00  0.00           H  
HETATM   78  H13 UNL     1      -2.780  -2.106   4.633  1.00  0.00           H  
HETATM   79  H14 UNL     1      -4.005  -4.617   3.498  1.00  0.00           H  
HETATM   80  H15 UNL     1      -6.031  -3.470   3.608  1.00  0.00           H  
HETATM   81  H16 UNL     1      -5.134  -2.677   5.034  1.00  0.00           H  
HETATM   82  H17 UNL     1      -5.296  -1.882   3.413  1.00  0.00           H  
HETATM   83  H18 UNL     1      -5.325  -3.218   0.808  1.00  0.00           H  
HETATM   84  H19 UNL     1      -2.643  -3.381  -0.130  1.00  0.00           H  
HETATM   85  H20 UNL     1      -5.246  -2.652  -1.601  1.00  0.00           H  
HETATM   86  H21 UNL     1      -4.467  -4.228  -1.492  1.00  0.00           H  
HETATM   87  H22 UNL     1      -4.174  -3.420  -3.627  1.00  0.00           H  
HETATM   88  H23 UNL     1      -3.594  -1.814  -3.192  1.00  0.00           H  
HETATM   89  H24 UNL     1      -1.971  -3.391  -4.140  1.00  0.00           H  
HETATM   90  H25 UNL     1      -1.411  -2.576  -2.706  1.00  0.00           H  
HETATM   91  H26 UNL     1      -1.247  -4.733  -1.678  1.00  0.00           H  
HETATM   92  H27 UNL     1      -0.711  -6.855  -2.263  1.00  0.00           H  
HETATM   93  H28 UNL     1      -3.437  -5.771  -4.998  1.00  0.00           H  
HETATM   94  H29 UNL     1      -4.308  -6.422  -3.578  1.00  0.00           H  
HETATM   95  H30 UNL     1      -1.037  -1.691  -0.720  1.00  0.00           H  
HETATM   96  H31 UNL     1      -1.594   0.539   1.219  1.00  0.00           H  
HETATM   97  H32 UNL     1       0.395  -0.900   1.444  1.00  0.00           H  
HETATM   98  H33 UNL     1       0.748   0.828   1.135  1.00  0.00           H  
HETATM   99  H34 UNL     1       1.112   0.357  -1.242  1.00  0.00           H  
HETATM  100  H35 UNL     1       0.700  -1.352  -1.091  1.00  0.00           H  
HETATM  101  H36 UNL     1       3.060  -1.279  -1.152  1.00  0.00           H  
HETATM  102  H37 UNL     1       2.677  -1.516   0.609  1.00  0.00           H  
HETATM  103  H38 UNL     1       2.737   1.267   0.327  1.00  0.00           H  
HETATM  104  H39 UNL     1       6.384   1.448   0.781  1.00  0.00           H  
HETATM  105  H40 UNL     1       5.485  -1.124  -0.936  1.00  0.00           H  
HETATM  106  H41 UNL     1       5.933  -1.289   0.818  1.00  0.00           H  
HETATM  107  H42 UNL     1      -1.541   2.816   0.753  1.00  0.00           H  
HETATM  108  H43 UNL     1      -0.658   3.332  -2.094  1.00  0.00           H  
HETATM  109  H44 UNL     1      -2.616   4.675  -2.537  1.00  0.00           H  
HETATM  110  H45 UNL     1      -2.953   2.901  -2.418  1.00  0.00           H  
HETATM  111  H46 UNL     1      -4.189   6.298  -0.968  1.00  0.00           H  
HETATM  112  H47 UNL     1      -5.876   5.784   0.879  1.00  0.00           H  
HETATM  113  H48 UNL     1      -5.913   3.330   1.488  1.00  0.00           H  
HETATM  114  H49 UNL     1       1.297   3.283  -0.022  1.00  0.00           H  
HETATM  115  H50 UNL     1       2.462   4.414  -0.772  1.00  0.00           H  
HETATM  116  H51 UNL     1       3.075   4.584   1.433  1.00  0.00           H  
HETATM  117  H52 UNL     1       1.367   4.584   2.022  1.00  0.00           H  
HETATM  118  H53 UNL     1       2.908   6.906   0.900  1.00  0.00           H  
HETATM  119  H54 UNL     1       1.380   6.844   1.808  1.00  0.00           H  
HETATM  120  H55 UNL     1       0.494   7.410  -0.296  1.00  0.00           H  
HETATM  121  H56 UNL     1       1.081   4.986  -2.472  1.00  0.00           H  
HETATM  122  H57 UNL     1       3.214   6.454  -3.998  1.00  0.00           H  
HETATM  123  H58 UNL     1       3.087   3.628  -2.954  1.00  0.00           H  
HETATM  124  H59 UNL     1       4.219   4.942  -2.560  1.00  0.00           H  
HETATM  125  H60 UNL     1       6.149   5.361  -4.057  1.00  0.00           H  
HETATM  126  H61 UNL     1       7.594   4.321  -5.821  1.00  0.00           H  
HETATM  127  H62 UNL     1       7.011   2.645  -8.335  1.00  0.00           H  
HETATM  128  H63 UNL     1       4.579   1.515  -6.720  1.00  0.00           H  
HETATM  129  H64 UNL     1       3.156   2.490  -5.020  1.00  0.00           H  
HETATM  130  H65 UNL     1       1.855   4.016  -6.660  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4    5   71
CONECT    4   72   73   74
CONECT    5    6    7   75
CONECT    6   76   77
CONECT    7    8    8    9
CONECT    9   10   78
CONECT   10   11   12   79
CONECT   11   80   81   82
CONECT   12   13   13   14
CONECT   14   15   83
CONECT   15   16   23   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   89   90
CONECT   19   20   91
CONECT   20   21   21   22
CONECT   21   92
CONECT   22   93   94
CONECT   23   24   24   25
CONECT   25   26   95
CONECT   26   27   34   96
CONECT   27   28   97   98
CONECT   28   29   99  100
CONECT   29   30  101  102
CONECT   30   31  103
CONECT   31   32   32   33
CONECT   32  104
CONECT   33  105  106
CONECT   34   35   35   36
CONECT   36   37  107
CONECT   37   38   44  108
CONECT   38   39  109  110
CONECT   39   40   40   43
CONECT   40   41  111
CONECT   41   42  112
CONECT   42   43   43  113
CONECT   44   45   45   46
CONECT   46   47   50
CONECT   47   48  114  115
CONECT   48   49  116  117
CONECT   49   50  118  119
CONECT   50   51  120
CONECT   51   52   52   53
CONECT   53   54  121
CONECT   54   55   63  122
CONECT   55   56  123  124
CONECT   56   57   57   62
CONECT   57   58  125
CONECT   58   59   59  126
CONECT   59   60   61
CONECT   60  127
CONECT   61   62   62  128
CONECT   62  129
CONECT   63   64   64   65
CONECT   65  130
END

HMDB0012984
     RDKit          3D
Kinetensin 1-7
130132  0  0  0  0  0  0  0  0999 V2000
    1.5273   -1.6049    6.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -2.2558    5.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -2.5667    4.5883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3441   -1.2667    4.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -3.5823    5.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3162   -4.8272    5.4477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -3.9142    4.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -5.1289    4.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -3.0741    4.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826   -3.5022    3.4514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1442   -2.8632    3.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -3.1684    2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-2-({[(2S)-1-[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxypropylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoate	HMDB
1-7-Kinetensin	HMDB
KT(1-7)	HMDB

Chemical Formula

C₄₁H₆₅N₁₅O₉

Average Molecular Weight

912.067

Monoisotopic Molecular Weight

911.508968733

IUPAC Name

(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

CAS Registry Number

138482-57-2

SMILES

CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C41H65N15O9/c1-4-22(2)32(42)37(62)51-23(3)33(58)52-27(8-5-15-48-40(43)44)34(59)53-28(9-6-16-49-41(45)46)35(60)54-29(19-25-20-47-21-50-25)38(63)56-17-7-10-31(56)36(61)55-30(39(64)65)18-24-11-13-26(57)14-12-24/h11-14,20-23,27-32,57H,4-10,15-19,42H2,1-3H3,(H,47,50)(H,51,62)(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,64,65)(H4,43,44,48)(H4,45,46,49)/t22-,23-,27-,28-,29-,30-,31-,32-/m0/s1

InChI Key

QMQIVQMAYCBWNH-GIGALADGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-acylpyrrolidine
Imidazolyl carboxylic acid derivative
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Imidazole
Azole
Amino acid
Guanidine
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Imine
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0012984)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.056 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-6.9	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	12.21	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	401.84 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	256.01 m³·mol⁻¹	ChemAxon
Polarizability	94.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	292.178	30932474
DeepCCS	[M-H]-	290.454	30932474
DeepCCS	[M-2H]-	324.488	30932474
DeepCCS	[M+Na]+	298.507	30932474
AllCCS	[M+H]+	293.9	32859911
AllCCS	[M+H-H2O]+	294.4	32859911
AllCCS	[M+NH4]+	293.3	32859911
AllCCS	[M+Na]+	293.2	32859911
AllCCS	[M-H]-	295.8	32859911
AllCCS	[M+Na-2H]-	301.0	32859911
AllCCS	[M+HCOO]-	306.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	0.46 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7731 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.6 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	609.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	606.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	131.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	202.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	105.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	421.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	416.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1618.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	842.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	178.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	946.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	267.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	403.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	712.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1191.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	357.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 10V, Positive-QTOF	splash10-06ri-7911200262-c0e790fdf26e4f84fd82	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 20V, Positive-QTOF	splash10-052u-9600000000-aa73ec4c63f1461842ed	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 40V, Positive-QTOF	splash10-05p9-9300000000-7d2966dacfdce2ab3b11	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 10V, Negative-QTOF	splash10-02t9-1000000191-1efb38d0f6b39aa1aad6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 20V, Negative-QTOF	splash10-0a7i-4110122390-bbca4e6a541345e461a5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 40V, Negative-QTOF	splash10-055f-9511310410-bd2eac497bf48dede4a5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 10V, Negative-QTOF	splash10-03di-0000000149-ded3123165154c3369a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 20V, Negative-QTOF	splash10-000x-4000000920-edd3f944d7bb44c4a05c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 40V, Negative-QTOF	splash10-000x-9234220300-f3e7281e3d0ac12a3545	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 10V, Positive-QTOF	splash10-03dj-0000000967-83adcd8bccc2e6927e1b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 20V, Positive-QTOF	splash10-0159-9000010510-b4ca0bf16090a35c9121	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kinetensin 1-7 40V, Positive-QTOF	splash10-05mo-9100021000-aa333e021d1a5fd941ad	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029231

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134159844

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Kinetensin 1-7 (HMDB0012984)

MOL for HMDB0012984 (Kinetensin 1-7)

3D MOL for HMDB0012984 (Kinetensin 1-7)

3D SDF for HMDB0012984 (Kinetensin 1-7)

3D-SDF for HMDB0012984 (Kinetensin 1-7)

PDB for HMDB0012984 (Kinetensin 1-7)

3D PDB for HMDB0012984 (Kinetensin 1-7)

SMILES for HMDB0012984 (Kinetensin 1-7)

INCHI for HMDB0012984 (Kinetensin 1-7)

Structure for HMDB0012984 (Kinetensin 1-7)

3D Structure for HMDB0012984 (Kinetensin 1-7)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra