Hmdb loader

Showing metabocard for Kinetensin (HMDB0012988)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:11:10 UTC
Update Date2021-09-14 15:44:38 UTC
HMDB IDHMDB0012988
Secondary Accession Numbers
  • HMDB12988
Metabolite Identification
Common NameKinetensin
DescriptionKinetensin, also known as i-a-R-R-H-p-y-F-L or iarrhpyfl, 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. Kinetensin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Kinetensin.
Structure
Data?1582753082
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012988 (Kinetensin)


  Mrv1652303102016482D          

 84 87  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0012988 (Kinetensin)

HMDB0012988
     RDKit          3D
Kinetensin
169172  0  0  0  0  0  0  0  0999 V2000
   -0.0513    7.8007   -4.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    6.6294   -4.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    6.7421   -5.2757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8359    7.9904   -5.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    5.5543   -5.2169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6885    5.5829   -3.9468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    4.3279   -5.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    3.8944   -6.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9109    2.7228   -3.5716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5575    3.1629   -3.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6107   -0.1609   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2870    1.4889    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5716    2.0600    0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112    0.4114   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -0.3209   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5003   -2.6546    0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -1.9140    1.4616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.1102    2.7167 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1215   -3.2967    3.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -3.6763    4.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012988 (Kinetensin)


  Mrv1652303102016482D          

 84 87  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0012988

> <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)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1

> <INCHI_KEY>
PANUJGMSOSQAAY-IHXGQVBNSA-N

> <FORMULA>
C56H85N17O11

> <MOLECULAR_WEIGHT>
1172.404

> <EXACT_MASS>
1171.661446625

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
123.56731788861617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(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)propanamido]-3-phenylpropanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-5.039744468315125

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.52229716514509

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.587089016102264

> <JCHEM_PKA_STRONGEST_BASIC>
12.21028224970767

> <JCHEM_POLAR_SURFACE_AREA>
460.03999999999996

> <JCHEM_REFRACTIVITY>
328.9023000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(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)propanamido]-3-phenylpropanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012988 (Kinetensin)

HMDB0012988
     RDKit          3D
Kinetensin
169172  0  0  0  0  0  0  0  0999 V2000
   -0.0513    7.8007   -4.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    6.6294   -4.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    6.7421   -5.2757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8359    7.9904   -5.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841    5.5543   -5.2169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6885    5.5829   -3.9468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    4.3279   -5.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    3.8944   -6.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    3.8057   -3.9283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109    2.7228   -3.5716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5575    3.1629   -3.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    2.1514   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    1.0790   -2.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955    2.9003   -1.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2686    2.4742    0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6668    3.6567    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    4.7310    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    6.0112    1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363    5.9487    3.1082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    5.7709    4.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571    5.2534    5.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    6.1105    4.1495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763    1.4773    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    1.9314   -0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    0.2315    0.6953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356   -1.0149    0.8657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3584   -1.1910    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9089   -1.0186   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535   -1.2439   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0495   -1.0948   -2.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0754    0.1815   -2.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9219    1.2744   -2.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2841    0.1966   -4.0441 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -2.0343    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.4453   -0.3986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -3.3694   -0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -3.9388   -0.9812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6379   -5.2477   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -6.2448   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -7.1688   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0514   -7.9178   -1.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -7.4738    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -6.4619    0.5711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -3.9128   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -3.7205   -2.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -4.0698   -3.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -4.0829   -4.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -3.2075   -5.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -3.6733   -5.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327   -4.2459   -3.6258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8525   -3.7565   -2.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -4.5631   -2.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -2.5612   -2.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -2.1667   -1.1178 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5049   -0.8682   -1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -0.1609   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    0.7552   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    1.4889    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6133    1.3113    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5716    2.0600    0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9112    0.4114   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9297   -0.3209   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -2.2303    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003   -2.6546    0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -1.9140    1.4616 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.1102    2.7167 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1215   -3.2967    3.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -3.6763    4.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -3.4278    5.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -3.8184    7.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -4.4677    6.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171   -4.7259    5.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -4.3448    4.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394   -0.8512    3.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    0.1389    2.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -0.5449    4.6787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720    0.7906    5.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3060    1.0873    6.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    0.9339    6.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    1.7749    5.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    1.2949    7.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    0.9887    5.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    0.0619    5.4627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    2.1218    6.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649    8.7347   -4.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3877    7.8632   -3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076    7.5443   -4.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    5.6872   -4.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170    6.5715   -3.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523    6.7364   -6.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    7.8209   -5.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    8.5637   -4.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    8.6715   -5.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    5.5039   -6.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    6.2161   -4.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0012988 (Kinetensin)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0    8664.8468664.947   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.5128664.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8662.1798664.947   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8663.5128662.638   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8662.1798661.866   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8660.8458662.638   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8660.8458664.177   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    8659.5118664.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8658.1778664.177   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0    8658.1778662.638   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8656.8438661.866   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8655.5098662.638   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8655.5098664.177   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    8654.1768664.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8652.8428664.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8651.5088664.947   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8650.1748664.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8648.8418664.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8651.5088666.487   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8652.8428662.638   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0    8654.1768666.487   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8654.1768661.866   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8656.8438660.326   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8656.8438664.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8656.8438666.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8658.1778667.257   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0    8658.1778668.797   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0    8656.8438669.567   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0    8656.8438671.108   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0    8655.5138668.797   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0    8659.5118666.487   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8662.1798660.326   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0    8664.8468666.487   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0    8667.4568666.664   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0    8668.7898667.430   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0    8670.1258666.664   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8671.4578667.430   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0    8672.7938666.664   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0    8674.1258667.430   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8675.4738666.683   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8674.1258669.309   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0    8675.4578670.083   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0    8675.4328671.629   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8676.7668672.399   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8676.7688673.935   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8675.4338674.707   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8678.1028674.705   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8674.1018672.395   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0    8674.1008673.937   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0    8672.7678671.624   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0    8672.7938670.083   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0    8671.4578668.971   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0    8666.1248667.430   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0    8676.8008667.463   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8678.1348666.694   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8679.4688667.463   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8679.4688669.003   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    8678.1348669.773   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    8676.8018669.003   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    8670.1268665.124   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0    8675.4598662.045   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0    8674.1288664.354   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0    8672.7958665.124   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0    8671.4618664.354   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0    8671.4618662.814   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0    8672.7948662.044   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0    8674.1288662.814   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0    8659.5268661.843   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0    8658.1938657.995   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0    8656.8618657.224   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0    8656.8618655.685   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0    8655.4748658.030   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0    8659.5268660.304   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0    8658.1938659.534   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0    8667.4258665.101   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0    8666.1798664.195   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0    8666.6558662.731   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0    8668.1958662.731   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0    8668.6708664.195   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0    8662.1848666.487   0.000  0.00  0.00           C+0
HETATM   81  N   UNK     0    8660.9388667.392   0.000  0.00  0.00           N+0
HETATM   82  C   UNK     0    8661.4148668.857   0.000  0.00  0.00           C+0
HETATM   83  N   UNK     0    8662.9548668.857   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0    8663.4298667.392   0.000  0.00  0.00           C+0
CONECT    1    2   33   76                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   80                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7   68                                                  
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    5                                                            
CONECT   33    1                                                            
CONECT   34   35   53   75                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   60                                                  
CONECT   37   36   38   52                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   54                                                       
CONECT   41   39   42   51                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   41                                                            
CONECT   52   37                                                            
CONECT   53   34                                                            
CONECT   54   40   55   59                                                  
CONECT   55   56   54                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   64   36                                                       
CONECT   61   67                                                            
CONECT   62   63   67                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   60                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   62   61                                                  
CONECT   68   73    6                                                       
CONECT   69   70   74                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   68   74                                                       
CONECT   74   73   69                                                       
CONECT   75   79   76   34                                                  
CONECT   76   75   77    1                                                  
CONECT   77   78   76                                                       
CONECT   78   77   79                                                       
CONECT   79   75   78                                                       
CONECT   80   84   81    3                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   80   83                                                       
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END
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3D PDB for HMDB0012988 (Kinetensin)

COMPND    HMDB0012988
HETATM    1  C1  UNL     1      -0.051   7.801  -4.106  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.002   6.629  -4.150  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.014   6.742  -5.276  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.836   7.990  -5.120  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.984   5.554  -5.217  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.689   5.583  -3.947  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.075   4.328  -5.180  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.680   3.894  -6.282  1.00  0.00           O  
HETATM    9  N2  UNL     1      -1.750   3.806  -3.928  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.911   2.723  -3.572  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.557   3.163  -3.457  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.313   2.151  -2.234  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.905   1.079  -2.186  1.00  0.00           O  
HETATM   14  N3  UNL     1      -0.996   2.900  -1.097  1.00  0.00           N  
HETATM   15  C10 UNL     1      -1.269   2.474   0.245  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.667   3.657   1.057  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.626   4.731   1.121  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.104   6.011   1.765  1.00  0.00           C  
HETATM   19  N4  UNL     1      -1.536   5.949   3.108  1.00  0.00           N  
HETATM   20  C14 UNL     1      -0.678   5.771   4.180  1.00  0.00           C  
HETATM   21  N5  UNL     1      -1.157   5.253   5.311  1.00  0.00           N  
HETATM   22  N6  UNL     1       0.682   6.111   4.149  1.00  0.00           N  
HETATM   23  C15 UNL     1      -2.476   1.477   0.177  1.00  0.00           C  
HETATM   24  O3  UNL     1      -3.467   1.931  -0.360  1.00  0.00           O  
HETATM   25  N7  UNL     1      -2.277   0.231   0.695  1.00  0.00           N  
HETATM   26  C16 UNL     1      -2.936  -1.015   0.866  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.358  -1.191   0.577  1.00  0.00           C  
HETATM   28  C18 UNL     1      -4.909  -1.019  -0.775  1.00  0.00           C  
HETATM   29  C19 UNL     1      -6.453  -1.244  -0.732  1.00  0.00           C  
HETATM   30  N8  UNL     1      -7.050  -1.095  -2.013  1.00  0.00           N  
HETATM   31  C20 UNL     1      -7.075   0.181  -2.634  1.00  0.00           C  
HETATM   32  N9  UNL     1      -6.922   1.274  -2.002  1.00  0.00           N  
HETATM   33  N10 UNL     1      -7.284   0.197  -4.044  1.00  0.00           N  
HETATM   34  C21 UNL     1      -2.171  -2.034   0.139  1.00  0.00           C  
HETATM   35  O4  UNL     1      -1.070  -1.445  -0.399  1.00  0.00           O  
HETATM   36  N11 UNL     1      -2.199  -3.369  -0.175  1.00  0.00           N  
HETATM   37  C22 UNL     1      -1.065  -3.939  -0.981  1.00  0.00           C  
HETATM   38  C23 UNL     1      -0.638  -5.248  -0.414  1.00  0.00           C  
HETATM   39  C24 UNL     1      -1.700  -6.245  -0.389  1.00  0.00           C  
HETATM   40  C25 UNL     1      -1.989  -7.169  -1.389  1.00  0.00           C  
HETATM   41  N12 UNL     1      -3.051  -7.918  -1.015  1.00  0.00           N  
HETATM   42  C26 UNL     1      -3.427  -7.474   0.203  1.00  0.00           C  
HETATM   43  N13 UNL     1      -2.603  -6.462   0.571  1.00  0.00           N  
HETATM   44  C27 UNL     1      -1.406  -3.913  -2.396  1.00  0.00           C  
HETATM   45  O5  UNL     1      -2.674  -3.720  -2.619  1.00  0.00           O  
HETATM   46  N14 UNL     1      -0.523  -4.070  -3.500  1.00  0.00           N  
HETATM   47  C28 UNL     1      -1.125  -4.083  -4.838  1.00  0.00           C  
HETATM   48  C29 UNL     1      -0.119  -3.207  -5.552  1.00  0.00           C  
HETATM   49  C30 UNL     1       1.202  -3.673  -5.021  1.00  0.00           C  
HETATM   50  C31 UNL     1       0.833  -4.246  -3.626  1.00  0.00           C  
HETATM   51  C32 UNL     1       1.853  -3.756  -2.700  1.00  0.00           C  
HETATM   52  O6  UNL     1       2.842  -4.563  -2.504  1.00  0.00           O  
HETATM   53  N15 UNL     1       1.927  -2.561  -2.015  1.00  0.00           N  
HETATM   54  C33 UNL     1       3.061  -2.167  -1.118  1.00  0.00           C  
HETATM   55  C34 UNL     1       3.505  -0.868  -1.673  1.00  0.00           C  
HETATM   56  C35 UNL     1       4.611  -0.161  -1.062  1.00  0.00           C  
HETATM   57  C36 UNL     1       4.326   0.755  -0.061  1.00  0.00           C  
HETATM   58  C37 UNL     1       5.287   1.489   0.575  1.00  0.00           C  
HETATM   59  C38 UNL     1       6.613   1.311   0.202  1.00  0.00           C  
HETATM   60  O7  UNL     1       7.572   2.060   0.849  1.00  0.00           O  
HETATM   61  C39 UNL     1       6.911   0.411  -0.784  1.00  0.00           C  
HETATM   62  C40 UNL     1       5.930  -0.321  -1.415  1.00  0.00           C  
HETATM   63  C41 UNL     1       2.689  -2.230   0.273  1.00  0.00           C  
HETATM   64  O8  UNL     1       1.500  -2.655   0.520  1.00  0.00           O  
HETATM   65  N16 UNL     1       3.370  -1.914   1.462  1.00  0.00           N  
HETATM   66  C42 UNL     1       2.591  -2.110   2.717  1.00  0.00           C  
HETATM   67  C43 UNL     1       3.122  -3.297   3.461  1.00  0.00           C  
HETATM   68  C44 UNL     1       2.413  -3.676   4.684  1.00  0.00           C  
HETATM   69  C45 UNL     1       2.801  -3.428   5.969  1.00  0.00           C  
HETATM   70  C46 UNL     1       2.013  -3.818   7.057  1.00  0.00           C  
HETATM   71  C47 UNL     1       0.818  -4.468   6.880  1.00  0.00           C  
HETATM   72  C48 UNL     1       0.417  -4.726   5.570  1.00  0.00           C  
HETATM   73  C49 UNL     1       1.185  -4.345   4.520  1.00  0.00           C  
HETATM   74  C50 UNL     1       2.639  -0.851   3.439  1.00  0.00           C  
HETATM   75  O9  UNL     1       3.293   0.139   2.908  1.00  0.00           O  
HETATM   76  N17 UNL     1       2.045  -0.545   4.679  1.00  0.00           N  
HETATM   77  C51 UNL     1       2.172   0.791   5.235  1.00  0.00           C  
HETATM   78  C52 UNL     1       1.306   1.087   6.388  1.00  0.00           C  
HETATM   79  C53 UNL     1      -0.157   0.934   6.164  1.00  0.00           C  
HETATM   80  C54 UNL     1      -0.764   1.775   5.097  1.00  0.00           C  
HETATM   81  C55 UNL     1      -0.860   1.295   7.492  1.00  0.00           C  
HETATM   82  C56 UNL     1       3.611   0.989   5.700  1.00  0.00           C  
HETATM   83  O10 UNL     1       4.417   0.062   5.463  1.00  0.00           O  
HETATM   84  O11 UNL     1       4.026   2.122   6.350  1.00  0.00           O  
HETATM   85  H1  UNL     1      -0.465   8.735  -4.475  1.00  0.00           H  
HETATM   86  H2  UNL     1       0.388   7.863  -3.071  1.00  0.00           H  
HETATM   87  H3  UNL     1       0.808   7.544  -4.758  1.00  0.00           H  
HETATM   88  H4  UNL     1      -0.451   5.687  -4.304  1.00  0.00           H  
HETATM   89  H5  UNL     1      -1.517   6.571  -3.181  1.00  0.00           H  
HETATM   90  H6  UNL     1      -1.552   6.736  -6.271  1.00  0.00           H  
HETATM   91  H7  UNL     1      -3.910   7.821  -5.119  1.00  0.00           H  
HETATM   92  H8  UNL     1      -2.505   8.564  -4.196  1.00  0.00           H  
HETATM   93  H9  UNL     1      -2.602   8.671  -5.954  1.00  0.00           H  
HETATM   94  H10 UNL     1      -3.636   5.504  -6.069  1.00  0.00           H  
HETATM   95  H11 UNL     1      -4.508   6.216  -4.023  1.00  0.00           H  
HETATM   96  H12 UNL     1      -4.085   4.609  -3.800  1.00  0.00           H  
HETATM   97  H13 UNL     1      -2.221   4.312  -3.087  1.00  0.00           H  
HETATM   98  H14 UNL     1      -0.899   1.944  -4.368  1.00  0.00           H  
HETATM   99  H15 UNL     1       1.131   2.290  -3.072  1.00  0.00           H  
HETATM  100  H16 UNL     1       0.669   4.010  -2.779  1.00  0.00           H  
HETATM  101  H17 UNL     1       0.979   3.349  -4.479  1.00  0.00           H  
HETATM  102  H18 UNL     1      -0.542   3.821  -1.222  1.00  0.00           H  
HETATM  103  H19 UNL     1      -0.500   1.848   0.650  1.00  0.00           H  
HETATM  104  H20 UNL     1      -2.599   4.097   0.635  1.00  0.00           H  
HETATM  105  H21 UNL     1      -1.962   3.343   2.095  1.00  0.00           H  
HETATM  106  H22 UNL     1       0.191   4.314   1.802  1.00  0.00           H  
HETATM  107  H23 UNL     1      -0.141   5.007   0.197  1.00  0.00           H  
HETATM  108  H24 UNL     1      -0.273   6.763   1.611  1.00  0.00           H  
HETATM  109  H25 UNL     1      -1.920   6.412   1.079  1.00  0.00           H  
HETATM  110  H26 UNL     1      -2.568   6.037   3.291  1.00  0.00           H  
HETATM  111  H27 UNL     1      -2.216   5.019   5.272  1.00  0.00           H  
HETATM  112  H28 UNL     1       1.024   7.022   3.748  1.00  0.00           H  
HETATM  113  H29 UNL     1       1.386   5.434   4.548  1.00  0.00           H  
HETATM  114  H30 UNL     1      -1.245   0.116   1.153  1.00  0.00           H  
HETATM  115  H31 UNL     1      -2.858  -1.265   1.994  1.00  0.00           H  
HETATM  116  H32 UNL     1      -5.024  -0.694   1.374  1.00  0.00           H  
HETATM  117  H33 UNL     1      -4.576  -2.297   0.848  1.00  0.00           H  
HETATM  118  H34 UNL     1      -4.565  -1.875  -1.433  1.00  0.00           H  
HETATM  119  H35 UNL     1      -4.794  -0.065  -1.284  1.00  0.00           H  
HETATM  120  H36 UNL     1      -6.852  -0.520   0.013  1.00  0.00           H  
HETATM  121  H37 UNL     1      -6.607  -2.252  -0.281  1.00  0.00           H  
HETATM  122  H38 UNL     1      -7.467  -1.947  -2.463  1.00  0.00           H  
HETATM  123  H39 UNL     1      -6.766   1.265  -0.962  1.00  0.00           H  
HETATM  124  H40 UNL     1      -8.136  -0.220  -4.445  1.00  0.00           H  
HETATM  125  H41 UNL     1      -6.560   0.643  -4.638  1.00  0.00           H  
HETATM  126  H42 UNL     1      -2.962  -4.005   0.121  1.00  0.00           H  
HETATM  127  H43 UNL     1      -0.304  -3.149  -0.849  1.00  0.00           H  
HETATM  128  H44 UNL     1       0.221  -5.594  -1.071  1.00  0.00           H  
HETATM  129  H45 UNL     1      -0.162  -5.072   0.576  1.00  0.00           H  
HETATM  130  H46 UNL     1      -1.416  -7.240  -2.317  1.00  0.00           H  
HETATM  131  H47 UNL     1      -3.443  -8.677  -1.601  1.00  0.00           H  
HETATM  132  H48 UNL     1      -4.270  -7.893   0.771  1.00  0.00           H  
HETATM  133  H49 UNL     1      -1.021  -5.096  -5.282  1.00  0.00           H  
HETATM  134  H50 UNL     1      -2.136  -3.690  -4.876  1.00  0.00           H  
HETATM  135  H51 UNL     1      -0.213  -3.256  -6.642  1.00  0.00           H  
HETATM  136  H52 UNL     1      -0.337  -2.150  -5.230  1.00  0.00           H  
HETATM  137  H53 UNL     1       1.757  -4.370  -5.633  1.00  0.00           H  
HETATM  138  H54 UNL     1       1.817  -2.764  -4.825  1.00  0.00           H  
HETATM  139  H55 UNL     1       1.000  -5.371  -3.808  1.00  0.00           H  
HETATM  140  H56 UNL     1       1.157  -1.860  -2.123  1.00  0.00           H  
HETATM  141  H57 UNL     1       3.827  -2.977  -1.328  1.00  0.00           H  
HETATM  142  H58 UNL     1       2.613  -0.192  -1.721  1.00  0.00           H  
HETATM  143  H59 UNL     1       3.771  -1.041  -2.745  1.00  0.00           H  
HETATM  144  H60 UNL     1       3.292   0.899   0.241  1.00  0.00           H  
HETATM  145  H61 UNL     1       5.016   2.207   1.367  1.00  0.00           H  
HETATM  146  H62 UNL     1       7.350   2.717   1.564  1.00  0.00           H  
HETATM  147  H63 UNL     1       7.977   0.295  -1.068  1.00  0.00           H  
HETATM  148  H64 UNL     1       6.207  -1.009  -2.175  1.00  0.00           H  
HETATM  149  H65 UNL     1       4.305  -1.587   1.523  1.00  0.00           H  
HETATM  150  H66 UNL     1       1.517  -2.316   2.411  1.00  0.00           H  
HETATM  151  H67 UNL     1       4.210  -3.099   3.752  1.00  0.00           H  
HETATM  152  H68 UNL     1       3.224  -4.173   2.770  1.00  0.00           H  
HETATM  153  H69 UNL     1       3.728  -2.923   6.209  1.00  0.00           H  
HETATM  154  H70 UNL     1       2.342  -3.616   8.071  1.00  0.00           H  
HETATM  155  H71 UNL     1       0.210  -4.767   7.734  1.00  0.00           H  
HETATM  156  H72 UNL     1      -0.519  -5.237   5.425  1.00  0.00           H  
HETATM  157  H73 UNL     1       0.805  -4.574   3.524  1.00  0.00           H  
HETATM  158  H74 UNL     1       1.496  -1.244   5.195  1.00  0.00           H  
HETATM  159  H75 UNL     1       2.081   1.533   4.428  1.00  0.00           H  
HETATM  160  H76 UNL     1       1.578   0.502   7.306  1.00  0.00           H  
HETATM  161  H77 UNL     1       1.503   2.157   6.675  1.00  0.00           H  
HETATM  162  H78 UNL     1      -0.408  -0.141   5.978  1.00  0.00           H  
HETATM  163  H79 UNL     1      -1.542   1.145   4.561  1.00  0.00           H  
HETATM  164  H80 UNL     1      -0.075   2.139   4.335  1.00  0.00           H  
HETATM  165  H81 UNL     1      -1.300   2.653   5.565  1.00  0.00           H  
HETATM  166  H82 UNL     1      -1.902   1.608   7.296  1.00  0.00           H  
HETATM  167  H83 UNL     1      -0.333   2.137   7.965  1.00  0.00           H  
HETATM  168  H84 UNL     1      -0.864   0.421   8.176  1.00  0.00           H  
HETATM  169  H85 UNL     1       4.626   2.802   5.921  1.00  0.00           H  
CONECT    1    2   85   86   87
CONECT    2    3   88   89
CONECT    3    4    5   90
CONECT    4   91   92   93
CONECT    5    6    7   94
CONECT    6   95   96
CONECT    7    8    8    9
CONECT    9   10   97
CONECT   10   11   12   98
CONECT   11   99  100  101
CONECT   12   13   13   14
CONECT   14   15  102
CONECT   15   16   23  103
CONECT   16   17  104  105
CONECT   17   18  106  107
CONECT   18   19  108  109
CONECT   19   20  110
CONECT   20   21   21   22
CONECT   21  111
CONECT   22  112  113
CONECT   23   24   24   25
CONECT   25   26  114
CONECT   26   27   34  115
CONECT   27   28  116  117
CONECT   28   29  118  119
CONECT   29   30  120  121
CONECT   30   31  122
CONECT   31   32   32   33
CONECT   32  123
CONECT   33  124  125
CONECT   34   35   35   36
CONECT   36   37  126
CONECT   37   38   44  127
CONECT   38   39  128  129
CONECT   39   40   40   43
CONECT   40   41  130
CONECT   41   42  131
CONECT   42   43   43  132
CONECT   44   45   45   46
CONECT   46   47   50
CONECT   47   48  133  134
CONECT   48   49  135  136
CONECT   49   50  137  138
CONECT   50   51  139
CONECT   51   52   52   53
CONECT   53   54  140
CONECT   54   55   63  141
CONECT   55   56  142  143
CONECT   56   57   57   62
CONECT   57   58  144
CONECT   58   59   59  145
CONECT   59   60   61
CONECT   60  146
CONECT   61   62   62  147
CONECT   62  148
CONECT   63   64   64   65
CONECT   65   66  149
CONECT   66   67   74  150
CONECT   67   68  151  152
CONECT   68   69   69   73
CONECT   69   70  153
CONECT   70   71   71  154
CONECT   71   72  155
CONECT   72   73   73  156
CONECT   73  157
CONECT   74   75   75   76
CONECT   76   77  158
CONECT   77   78   82  159
CONECT   78   79  160  161
CONECT   79   80   81  162
CONECT   80  163  164  165
CONECT   81  166  167  168
CONECT   82   83   83   84
CONECT   84  169
END
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SMILES for HMDB0012988 (Kinetensin)

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)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
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INCHI for HMDB0012988 (Kinetensin)

InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
H-Ile-ala-arg-arg-his-pro-tyr-phe-leu-OHChEBI
I-a-R-R-H-p-y-F-LChEBI
IARRHPYFLChEBI
Ile-ala-arg-arg-his-pro-tyr-phe-leuChEBI
Kinetensin (human)ChEBI
L-Ile-L-ala-L-arg-L-arg-L-his-L-pro-L-tyr-L-phe-L-leuChEBI
L-Isoleucyl-L-alanyl-L-arginyl-L-arginyl-L-histidyl-L-prolyl-L-tyrosyl-L-phenylalanyl-L-leucineHMDB
(2S)-2-{[(2S)-2-{[(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)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-4-methylpentanoateHMDB
KinetensinMeSH
Chemical FormulaC56H85N17O11
Average Molecular Weight1172.404
Monoisotopic Molecular Weight1171.661446625
IUPAC Name(2S)-2-[(2S)-2-[(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)propanamido]-3-phenylpropanamido]-4-methylpentanoic acid
Traditional Name(2S)-2-[(2S)-2-[(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)propanamido]-3-phenylpropanamido]-4-methylpentanoic acid
CAS Registry Number103131-69-7
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)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChI KeyPANUJGMSOSQAAY-IHXGQVBNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Isoleucine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Proline or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Pyrrolidine-2-carboxamide
  • N-acylpyrrolidine
  • Imidazolyl carboxylic acid derivative
  • Pyrrolidine carboxylic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • N-acyl-amine
  • Benzenoid
  • Fatty acyl
  • Fatty amide
  • Monocyclic benzene moiety
  • Imidazole
  • Azole
  • Tertiary carboxylic acid amide
  • Pyrrolidine
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Carboxylic acid
  • Azacycle
  • Organooxygen compound
  • Amine
  • Organopnictogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Primary amine
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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 Solubility0.018 g/LALOGPS
logP-1.2ALOGPS
logP-5ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)12.21ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area460.04 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity328.9 m³·mol⁻¹ChemAxon
Polarizability123.57 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+328.02830932474
DeepCCS[M-H]-326.30430932474
DeepCCS[M-2H]-360.33530932474
DeepCCS[M+Na]+334.25230932474
AllCCS[M+H]+343.332859911
AllCCS[M+H-H2O]+344.032859911
AllCCS[M+NH4]+342.532859911
AllCCS[M+Na]+342.332859911
AllCCS[M-H]-308.632859911
AllCCS[M+Na-2H]-314.232859911
AllCCS[M+HCOO]-320.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.06 minutes32390414
Predicted by Siyang on May 30, 202215.3831 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.75 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid520.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1260.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid163.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid213.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid145.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid469.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid490.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1561.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1059.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid528.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1209.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid421.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate420.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1015.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water139.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 10V, Positive-QTOFsplash10-052r-6900100010-fedb3c0f20f9a445f0352019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 20V, Positive-QTOFsplash10-0a4r-9600000000-ba6924fcc6755fbd52592019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 40V, Positive-QTOFsplash10-0553-9400001000-bebff0501ef643c7cbd92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 10V, Negative-QTOFsplash10-00b9-6900000000-2d29098a6602c501d22a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 20V, Negative-QTOFsplash10-0563-9600111001-f9e131457a0b0975f16b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 40V, Negative-QTOFsplash10-055f-9310100211-585f8604e55684ae31962019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 10V, Negative-QTOFsplash10-00di-1900000000-ce6e85c493a87521e48b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 20V, Negative-QTOFsplash10-0006-9300000001-03a5ddb21811bf12eb722021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 40V, Negative-QTOFsplash10-0f96-9313010432-c55558c9dba01cb254cc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 10V, Positive-QTOFsplash10-05fr-7900000000-2d8c6727698732de79802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 20V, Positive-QTOFsplash10-0670-9000000001-c48ef271732fa0d837bd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 40V, Positive-QTOFsplash10-07xu-9200000000-b6db51da26c2a088ef1d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
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 IDFDB029235
KNApSAcK IDNot Available
Chemspider ID129668
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound147043
PDB IDNot Available
ChEBI ID80144
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available