Hmdb loader

Showing metabocard for Kinetensin 1-8 (HMDB0012985)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:11:06 UTC
Update Date2021-09-14 15:44:38 UTC
HMDB IDHMDB0012985
Secondary Accession Numbers
  • HMDB12985
Metabolite Identification
Common NameKinetensin 1-8
DescriptionKinetensin 1-8, also known as i-a-R-R-H-p-y-F or iarrhpyf, 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 1-8 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 1-8.
Structure
Data?1582753081
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012985 (Kinetensin 1-8)

      
  Mrv1652303102016482D          

 76 79  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0012985 (Kinetensin 1-8)

HMDB0012985
     RDKit          3D
Kinetensin 1-8
150153  0  0  0  0  0  0  0  0999 V2000
    3.1230    2.6000   -9.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    2.7907   -8.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    2.9113   -7.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8208    4.1235   -7.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    3.1732   -6.1080 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    2.0914   -5.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    3.2297   -5.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    3.7081   -3.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    2.8036   -5.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    2.8762   -3.9794 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8175    0.3989    5.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.2924    4.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    2.1484    4.0506 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4281    4.3856    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    5.5096    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6211    4.1476    5.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012985 (Kinetensin 1-8)

      
  Mrv1652303102016482D          

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 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 58  1  0  0  0  0
 53 54  1  0  0  0  0
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 48 52  1  0  0  0  0
 51 52  2  0  0  0  0
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 42 67  1  0  0  0  0
 63 38  1  0  0  0  0
 37 60  1  0  0  0  0
 53 34  1  6  0  0  0
  1 54  1  0  0  0  0
  3 48  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 70 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 71  1  0  0  0  0
  6 70  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012985

> <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)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/t28-,29-,34-,35-,36-,37-,38-,39-,40-/m0/s1

> <INCHI_KEY>
KLNGALQMFAURPH-NOQNJSOHSA-N

> <FORMULA>
C50H74N16O10

> <MOLECULAR_WEIGHT>
1059.244

> <EXACT_MASS>
1058.577382647

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
110.20698750350144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-5.757339623494685

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.522296939167612

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.322811831459408

> <JCHEM_PKA_STRONGEST_BASIC>
12.210282249240356

> <JCHEM_POLAR_SURFACE_AREA>
430.93999999999994

> <JCHEM_REFRACTIVITY>
297.93129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(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-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012985 (Kinetensin 1-8)

HMDB0012985
     RDKit          3D
Kinetensin 1-8
150153  0  0  0  0  0  0  0  0999 V2000
    3.1230    2.6000   -9.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    2.7907   -8.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    2.9113   -7.4619 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8208    4.1235   -7.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602    3.1732   -6.1080 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    2.0914   -5.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    3.2297   -5.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    3.7081   -3.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    2.8036   -5.1055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    2.8762   -3.9794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9842    4.0034   -4.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452    1.6591   -3.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    1.2544   -4.9282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127    1.0531   -2.6576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.1247   -2.4077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8903   -1.3272   -2.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -1.6618   -3.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531   -2.0799   -4.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -3.2841   -4.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -3.3675   -3.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522   -4.3289   -3.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8259   -2.4100   -4.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4626   -0.0752   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561    0.9731   -0.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -1.1655   -0.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -1.2851    0.6754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1622   -1.9076    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -1.2225   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047   -1.9968    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3137   -3.3357   -0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122   -4.3278   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5273   -3.9771   -0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -5.6945   -0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -2.0124    1.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -1.7420    1.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2467   -2.9732    2.5448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3053   -3.6559    3.4145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7315   -4.8419    2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -4.6978    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -4.5601    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909   -4.4645    0.0539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -4.5418   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -4.6824    0.3175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -2.7254    4.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -1.4658    4.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -2.9791    5.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -4.2409    5.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -3.9352    6.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -2.6034    6.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -1.9786    5.8826 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6774   -0.7631    5.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -0.6241    3.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.2785    5.9808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7142    1.5191    5.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2114    2.6909    6.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5566    3.9986    5.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    4.5885    4.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    5.8328    4.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2515    6.5674    4.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    7.8253    4.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382    5.9477    5.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    4.6977    6.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    1.3845    5.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    0.3989    5.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.2924    4.3012 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113    2.1484    4.0506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6159    2.0678    2.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    3.2513    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012    3.2899    1.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    4.3856    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    5.5096    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    5.4733    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    4.3692    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    3.2174    4.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211    4.1476    5.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5286    3.2346    4.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    2.3636   -9.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    1.7390  -10.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    3.4804  -10.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    3.6713   -8.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    1.9070   -8.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    2.0359   -7.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    4.7877   -7.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    3.7586   -8.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    4.6641   -8.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    4.0937   -6.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    1.1552   -5.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694    2.1664   -6.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    2.4227   -6.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    3.1229   -3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    4.8992   -4.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    3.7376   -5.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    4.0194   -3.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    1.4575   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -0.1860   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -2.2085   -2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.0524   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102   -0.8410   -3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -2.5328   -3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.2517   -5.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -1.3312   -5.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2849   -3.1798    2.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -4.0932    4.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -5.4708    2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702   -5.5628    3.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -4.5253    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368   -4.3527   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5916   -4.7774    6.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -1.9965    6.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -2.7869    7.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3949    0.2191    7.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5267    2.6624    7.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0277    4.0265    4.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    6.3050    3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    7.8824    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678    6.5248    6.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    4.2533    6.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    3.1120    3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    1.1814    4.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    1.1377    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    1.9227    2.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    2.4511    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    4.4265    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    6.3602   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1389    6.3155    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    4.3903    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784    2.3347    4.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 20 22  1  0
 15 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 31 33  1  0
 26 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 37 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  2  0
 54 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 66 74  1  0
 74 75  2  0
 74 76  1  0
 43 39  1  0
 50 46  1  0
 62 56  1  0
 73 68  1  0
  1 77  1  0
  1 78  1  0
  1 79  1  0
  2 80  1  0
  2 81  1  0
  3 82  1  1
  4 83  1  0
  4 84  1  0
  4 85  1  0
  5 86  1  6
  6 87  1  0
  6 88  1  0
  9 89  1  0
 10 90  1  1
 11 91  1  0
 11 92  1  0
 11 93  1  0
 14 94  1  0
 15 95  1  6
 16 96  1  0
 16 97  1  0
 17 98  1  0
 17 99  1  0
 18100  1  0
 18101  1  0
 19102  1  0
 21103  1  0
 22104  1  0
 22105  1  0
 25106  1  0
 26107  1  1
 27108  1  0
 27109  1  0
 28110  1  0
 28111  1  0
 29112  1  0
 29113  1  0
 30114  1  0
 32115  1  0
 33116  1  0
 33117  1  0
 36118  1  0
 37119  1  1
 38120  1  0
 38121  1  0
 40122  1  0
 41123  1  0
 42124  1  0
 47125  1  0
 47126  1  0
 48127  1  0
 48128  1  0
 49129  1  0
 49130  1  0
 50131  1  1
 53132  1  0
 54133  1  6
 55134  1  0
 55135  1  0
 57136  1  0
 58137  1  0
 60138  1  0
 61139  1  0
 62140  1  0
 65141  1  0
 66142  1  1
 67143  1  0
 67144  1  0
 69145  1  0
 70146  1  0
 71147  1  0
 72148  1  0
 73149  1  0
 76150  1  0
M  END
Download

PDB for HMDB0012985 (Kinetensin 1-8)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0    8667.3878668.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.0548667.277   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8664.7238668.047   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0    8666.0548665.397   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0    8664.7198664.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.3868665.397   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8663.3868666.938   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0    8662.0528667.704   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8660.7188666.938   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0    8660.7188665.397   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8659.3848664.625   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8658.0508665.397   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0    8658.0508666.938   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0    8656.7168667.704   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8655.3828666.938   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8654.0488667.704   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8652.7148666.938   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8651.3808667.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8654.0488669.245   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8655.3828665.397   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0    8656.7168669.245   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8656.7168664.625   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8659.3848663.085   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8659.3848667.704   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8659.3848669.245   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8658.0548670.019   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0    8658.0548671.559   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0    8656.7208672.325   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0    8656.7208673.866   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0    8655.3868671.559   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0    8662.0528669.245   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8664.7198663.085   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0    8667.3878669.587   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0    8669.9988669.761   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0    8671.3318670.531   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0    8672.6678669.761   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8672.6678668.220   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0    8678.0008665.141   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0    8673.9998670.531   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0    8675.3358669.761   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0    8676.6688670.531   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8678.0008669.761   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8676.6688672.071   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0    8678.0008672.842   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0    8675.3358672.842   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0    8673.9998672.071   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0    8668.6668670.531   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0    8664.7188669.589   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8663.4728670.494   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0    8663.9488671.959   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0    8665.4888671.959   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0    8665.9648670.494   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0    8669.9678668.200   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0    8668.7218667.294   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0    8669.1978665.830   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8670.7378665.830   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8671.2128667.294   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    8676.6698667.450   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    8675.3368668.220   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    8674.0028667.450   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    8674.0028665.910   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0    8675.3358665.140   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0    8676.6698665.910   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0    8682.0078672.071   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0    8680.6738672.841   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0    8679.3398672.071   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0    8679.3398670.531   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0    8680.6738669.761   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0    8682.0078670.531   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0    8662.0678664.606   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0    8660.7348660.758   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0    8659.4018659.987   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0    8659.4018658.448   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0    8658.0158660.792   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0    8662.0678663.067   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0    8660.7348662.297   0.000  0.00  0.00           C+0
CONECT    1    2   33   54                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   48                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7   70                                                  
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   47   53                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   60                                                       
CONECT   38   63                                                            
CONECT   39   36   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   67                                                       
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   39                                                            
CONECT   47   34                                                            
CONECT   48   49   52    3                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   48   51                                                       
CONECT   53   57   54   34                                                  
CONECT   54   53   55    1                                                  
CONECT   55   56   54                                                       
CONECT   56   55   57                                                       
CONECT   57   53   56                                                       
CONECT   58   59   63                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   37                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58   38                                                  
CONECT   64   65   69                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   42                                                  
CONECT   68   67   69                                                       
CONECT   69   68   64                                                       
CONECT   70   75    6                                                       
CONECT   71   72   76                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   70   76                                                       
CONECT   76   75   71                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END
Download

3D PDB for HMDB0012985 (Kinetensin 1-8)

COMPND    HMDB0012985
HETATM    1  C1  UNL     1       3.123   2.600  -9.868  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.738   2.791  -8.522  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.626   2.911  -7.462  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.821   4.123  -7.914  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.260   3.173  -6.108  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.193   2.091  -5.772  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.259   3.230  -5.023  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.699   3.708  -3.917  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.905   2.804  -5.106  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.012   2.876  -3.979  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.984   4.003  -4.345  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.845   1.659  -3.873  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.369   1.254  -4.928  1.00  0.00           O  
HETATM   14  N3  UNL     1      -1.013   1.053  -2.658  1.00  0.00           N  
HETATM   15  C10 UNL     1      -1.808  -0.125  -2.408  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.890  -1.327  -2.362  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.132  -1.662  -3.572  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.853  -2.080  -4.794  1.00  0.00           C  
HETATM   19  N4  UNL     1      -1.628  -3.284  -4.657  1.00  0.00           N  
HETATM   20  C14 UNL     1      -2.796  -3.368  -3.892  1.00  0.00           C  
HETATM   21  N5  UNL     1      -2.952  -4.329  -3.064  1.00  0.00           N  
HETATM   22  N6  UNL     1      -3.826  -2.410  -4.055  1.00  0.00           N  
HETATM   23  C15 UNL     1      -2.463  -0.075  -1.080  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.356   0.973  -0.412  1.00  0.00           O  
HETATM   25  N7  UNL     1      -3.165  -1.165  -0.588  1.00  0.00           N  
HETATM   26  C16 UNL     1      -3.831  -1.285   0.675  1.00  0.00           C  
HETATM   27  C17 UNL     1      -5.162  -1.908   0.704  1.00  0.00           C  
HETATM   28  C18 UNL     1      -6.214  -1.222  -0.105  1.00  0.00           C  
HETATM   29  C19 UNL     1      -7.505  -1.997   0.039  1.00  0.00           C  
HETATM   30  N8  UNL     1      -7.314  -3.336  -0.487  1.00  0.00           N  
HETATM   31  C20 UNL     1      -8.312  -4.328  -0.451  1.00  0.00           C  
HETATM   32  N9  UNL     1      -9.527  -3.977  -0.212  1.00  0.00           N  
HETATM   33  N10 UNL     1      -8.042  -5.695  -0.670  1.00  0.00           N  
HETATM   34  C21 UNL     1      -2.888  -2.012   1.574  1.00  0.00           C  
HETATM   35  O4  UNL     1      -1.675  -1.742   1.451  1.00  0.00           O  
HETATM   36  N11 UNL     1      -3.247  -2.973   2.545  1.00  0.00           N  
HETATM   37  C22 UNL     1      -2.305  -3.656   3.414  1.00  0.00           C  
HETATM   38  C23 UNL     1      -1.731  -4.842   2.790  1.00  0.00           C  
HETATM   39  C24 UNL     1      -0.944  -4.698   1.565  1.00  0.00           C  
HETATM   40  C25 UNL     1       0.392  -4.560   1.359  1.00  0.00           C  
HETATM   41  N12 UNL     1       0.691  -4.464   0.054  1.00  0.00           N  
HETATM   42  C26 UNL     1      -0.491  -4.542  -0.588  1.00  0.00           C  
HETATM   43  N13 UNL     1      -1.491  -4.682   0.318  1.00  0.00           N  
HETATM   44  C27 UNL     1      -1.488  -2.725   4.182  1.00  0.00           C  
HETATM   45  O5  UNL     1      -1.814  -1.466   4.056  1.00  0.00           O  
HETATM   46  N14 UNL     1      -0.399  -2.979   5.047  1.00  0.00           N  
HETATM   47  C28 UNL     1       0.238  -4.241   5.305  1.00  0.00           C  
HETATM   48  C29 UNL     1       1.461  -3.935   6.146  1.00  0.00           C  
HETATM   49  C30 UNL     1       1.206  -2.603   6.765  1.00  0.00           C  
HETATM   50  C31 UNL     1       0.197  -1.979   5.883  1.00  0.00           C  
HETATM   51  C32 UNL     1       0.677  -0.763   5.215  1.00  0.00           C  
HETATM   52  O6  UNL     1       0.577  -0.624   3.987  1.00  0.00           O  
HETATM   53  N15 UNL     1       1.264   0.279   5.981  1.00  0.00           N  
HETATM   54  C33 UNL     1       1.714   1.519   5.288  1.00  0.00           C  
HETATM   55  C34 UNL     1       1.211   2.691   6.053  1.00  0.00           C  
HETATM   56  C35 UNL     1       1.557   3.999   5.505  1.00  0.00           C  
HETATM   57  C36 UNL     1       0.862   4.588   4.479  1.00  0.00           C  
HETATM   58  C37 UNL     1       1.207   5.833   4.034  1.00  0.00           C  
HETATM   59  C38 UNL     1       2.252   6.567   4.568  1.00  0.00           C  
HETATM   60  O7  UNL     1       2.607   7.825   4.124  1.00  0.00           O  
HETATM   61  C39 UNL     1       2.938   5.948   5.604  1.00  0.00           C  
HETATM   62  C40 UNL     1       2.606   4.698   6.067  1.00  0.00           C  
HETATM   63  C41 UNL     1       3.143   1.385   5.065  1.00  0.00           C  
HETATM   64  O8  UNL     1       3.818   0.399   5.552  1.00  0.00           O  
HETATM   65  N16 UNL     1       3.919   2.292   4.301  1.00  0.00           N  
HETATM   66  C42 UNL     1       5.311   2.148   4.051  1.00  0.00           C  
HETATM   67  C43 UNL     1       5.616   2.068   2.560  1.00  0.00           C  
HETATM   68  C44 UNL     1       5.172   3.251   1.832  1.00  0.00           C  
HETATM   69  C45 UNL     1       3.901   3.290   1.290  1.00  0.00           C  
HETATM   70  C46 UNL     1       3.428   4.386   0.598  1.00  0.00           C  
HETATM   71  C47 UNL     1       4.239   5.510   0.426  1.00  0.00           C  
HETATM   72  C48 UNL     1       5.493   5.473   0.960  1.00  0.00           C  
HETATM   73  C49 UNL     1       5.953   4.369   1.650  1.00  0.00           C  
HETATM   74  C50 UNL     1       6.119   3.217   4.637  1.00  0.00           C  
HETATM   75  O9  UNL     1       5.621   4.148   5.294  1.00  0.00           O  
HETATM   76  O10 UNL     1       7.529   3.235   4.476  1.00  0.00           O  
HETATM   77  H1  UNL     1       2.055   2.364  -9.828  1.00  0.00           H  
HETATM   78  H2  UNL     1       3.614   1.739 -10.412  1.00  0.00           H  
HETATM   79  H3  UNL     1       3.302   3.480 -10.551  1.00  0.00           H  
HETATM   80  H4  UNL     1       4.377   3.671  -8.537  1.00  0.00           H  
HETATM   81  H5  UNL     1       4.373   1.907  -8.300  1.00  0.00           H  
HETATM   82  H6  UNL     1       1.981   2.036  -7.502  1.00  0.00           H  
HETATM   83  H7  UNL     1       1.621   4.788  -7.048  1.00  0.00           H  
HETATM   84  H8  UNL     1       0.846   3.759  -8.282  1.00  0.00           H  
HETATM   85  H9  UNL     1       2.313   4.664  -8.748  1.00  0.00           H  
HETATM   86  H10 UNL     1       3.860   4.094  -6.189  1.00  0.00           H  
HETATM   87  H11 UNL     1       3.731   1.155  -5.839  1.00  0.00           H  
HETATM   88  H12 UNL     1       5.069   2.166  -6.299  1.00  0.00           H  
HETATM   89  H13 UNL     1       0.561   2.423  -6.005  1.00  0.00           H  
HETATM   90  H14 UNL     1       0.556   3.123  -3.076  1.00  0.00           H  
HETATM   91  H15 UNL     1      -0.372   4.899  -4.409  1.00  0.00           H  
HETATM   92  H16 UNL     1      -1.331   3.738  -5.380  1.00  0.00           H  
HETATM   93  H17 UNL     1      -1.829   4.019  -3.658  1.00  0.00           H  
HETATM   94  H18 UNL     1      -0.540   1.457  -1.779  1.00  0.00           H  
HETATM   95  H19 UNL     1      -2.511  -0.186  -3.264  1.00  0.00           H  
HETATM   96  H20 UNL     1      -1.465  -2.208  -2.054  1.00  0.00           H  
HETATM   97  H21 UNL     1      -0.127  -1.052  -1.562  1.00  0.00           H  
HETATM   98  H22 UNL     1       0.610  -0.841  -3.762  1.00  0.00           H  
HETATM   99  H23 UNL     1       0.551  -2.533  -3.278  1.00  0.00           H  
HETATM  100  H24 UNL     1      -0.062  -2.252  -5.601  1.00  0.00           H  
HETATM  101  H25 UNL     1      -1.551  -1.331  -5.230  1.00  0.00           H  
HETATM  102  H26 UNL     1      -1.306  -4.161  -5.158  1.00  0.00           H  
HETATM  103  H27 UNL     1      -3.812  -4.402  -2.492  1.00  0.00           H  
HETATM  104  H28 UNL     1      -3.817  -1.726  -4.837  1.00  0.00           H  
HETATM  105  H29 UNL     1      -4.606  -2.410  -3.365  1.00  0.00           H  
HETATM  106  H30 UNL     1      -3.251  -2.032  -1.195  1.00  0.00           H  
HETATM  107  H31 UNL     1      -3.907  -0.232   1.081  1.00  0.00           H  
HETATM  108  H32 UNL     1      -5.525  -1.815   1.782  1.00  0.00           H  
HETATM  109  H33 UNL     1      -5.197  -2.979   0.521  1.00  0.00           H  
HETATM  110  H34 UNL     1      -6.448  -0.180   0.220  1.00  0.00           H  
HETATM  111  H35 UNL     1      -5.974  -1.225  -1.210  1.00  0.00           H  
HETATM  112  H36 UNL     1      -7.751  -2.142   1.135  1.00  0.00           H  
HETATM  113  H37 UNL     1      -8.364  -1.540  -0.462  1.00  0.00           H  
HETATM  114  H38 UNL     1      -6.407  -3.605  -0.922  1.00  0.00           H  
HETATM  115  H39 UNL     1     -10.336  -4.659  -0.169  1.00  0.00           H  
HETATM  116  H40 UNL     1      -8.455  -6.366   0.014  1.00  0.00           H  
HETATM  117  H41 UNL     1      -7.473  -6.085  -1.438  1.00  0.00           H  
HETATM  118  H42 UNL     1      -4.285  -3.180   2.602  1.00  0.00           H  
HETATM  119  H43 UNL     1      -3.021  -4.093   4.231  1.00  0.00           H  
HETATM  120  H44 UNL     1      -2.647  -5.471   2.464  1.00  0.00           H  
HETATM  121  H45 UNL     1      -1.270  -5.563   3.521  1.00  0.00           H  
HETATM  122  H46 UNL     1       1.141  -4.525   2.134  1.00  0.00           H  
HETATM  123  H47 UNL     1       1.637  -4.353  -0.389  1.00  0.00           H  
HETATM  124  H48 UNL     1      -0.578  -4.484  -1.664  1.00  0.00           H  
HETATM  125  H49 UNL     1      -0.426  -4.983   5.795  1.00  0.00           H  
HETATM  126  H50 UNL     1       0.650  -4.726   4.396  1.00  0.00           H  
HETATM  127  H51 UNL     1       2.400  -3.900   5.523  1.00  0.00           H  
HETATM  128  H52 UNL     1       1.592  -4.777   6.874  1.00  0.00           H  
HETATM  129  H53 UNL     1       2.134  -1.996   6.881  1.00  0.00           H  
HETATM  130  H54 UNL     1       0.776  -2.787   7.775  1.00  0.00           H  
HETATM  131  H55 UNL     1      -0.665  -1.662   6.593  1.00  0.00           H  
HETATM  132  H56 UNL     1       1.395   0.219   7.002  1.00  0.00           H  
HETATM  133  H57 UNL     1       1.205   1.511   4.283  1.00  0.00           H  
HETATM  134  H58 UNL     1       1.527   2.662   7.123  1.00  0.00           H  
HETATM  135  H59 UNL     1       0.079   2.615   6.063  1.00  0.00           H  
HETATM  136  H60 UNL     1       0.028   4.026   4.040  1.00  0.00           H  
HETATM  137  H61 UNL     1       0.661   6.305   3.218  1.00  0.00           H  
HETATM  138  H62 UNL     1       3.302   7.882   3.362  1.00  0.00           H  
HETATM  139  H63 UNL     1       3.768   6.525   6.038  1.00  0.00           H  
HETATM  140  H64 UNL     1       3.187   4.253   6.895  1.00  0.00           H  
HETATM  141  H65 UNL     1       3.413   3.112   3.890  1.00  0.00           H  
HETATM  142  H66 UNL     1       5.670   1.181   4.477  1.00  0.00           H  
HETATM  143  H67 UNL     1       5.118   1.138   2.209  1.00  0.00           H  
HETATM  144  H68 UNL     1       6.697   1.923   2.475  1.00  0.00           H  
HETATM  145  H69 UNL     1       3.244   2.451   1.403  1.00  0.00           H  
HETATM  146  H70 UNL     1       2.433   4.426   0.164  1.00  0.00           H  
HETATM  147  H71 UNL     1       3.826   6.360  -0.131  1.00  0.00           H  
HETATM  148  H72 UNL     1       6.139   6.316   0.837  1.00  0.00           H  
HETATM  149  H73 UNL     1       6.958   4.390   2.058  1.00  0.00           H  
HETATM  150  H74 UNL     1       7.978   2.335   4.688  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3   80   81
CONECT    3    4    5   82
CONECT    4   83   84   85
CONECT    5    6    7   86
CONECT    6   87   88
CONECT    7    8    8    9
CONECT    9   10   89
CONECT   10   11   12   90
CONECT   11   91   92   93
CONECT   12   13   13   14
CONECT   14   15   94
CONECT   15   16   23   95
CONECT   16   17   96   97
CONECT   17   18   98   99
CONECT   18   19  100  101
CONECT   19   20  102
CONECT   20   21   21   22
CONECT   21  103
CONECT   22  104  105
CONECT   23   24   24   25
CONECT   25   26  106
CONECT   26   27   34  107
CONECT   27   28  108  109
CONECT   28   29  110  111
CONECT   29   30  112  113
CONECT   30   31  114
CONECT   31   32   32   33
CONECT   32  115
CONECT   33  116  117
CONECT   34   35   35   36
CONECT   36   37  118
CONECT   37   38   44  119
CONECT   38   39  120  121
CONECT   39   40   40   43
CONECT   40   41  122
CONECT   41   42  123
CONECT   42   43   43  124
CONECT   44   45   45   46
CONECT   46   47   50
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51  131
CONECT   51   52   52   53
CONECT   53   54  132
CONECT   54   55   63  133
CONECT   55   56  134  135
CONECT   56   57   57   62
CONECT   57   58  136
CONECT   58   59   59  137
CONECT   59   60   61
CONECT   60  138
CONECT   61   62   62  139
CONECT   62  140
CONECT   63   64   64   65
CONECT   65   66  141
CONECT   66   67   74  142
CONECT   67   68  143  144
CONECT   68   69   69   73
CONECT   69   70  145
CONECT   70   71   71  146
CONECT   71   72  147
CONECT   72   73   73  148
CONECT   73  149
CONECT   74   75   75   76
CONECT   76  150
END
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SMILES for HMDB0012985 (Kinetensin 1-8)

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)=O
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INCHI for HMDB0012985 (Kinetensin 1-8)

InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/t28-,29-,34-,35-,36-,37-,38-,39-,40-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(Des-leu9)-kinetensinChEBI
H-Ile-ala-arg-arg-his-pro-tyr-phe-OHChEBI
Histamine-releasing peptideChEBI
I-a-R-R-H-p-y-FChEBI
IARRHPYFChEBI
Ile-ala-arg-arg-his-pro-tyr-pheChEBI
Kinetensin-(1-8)ChEBI
KT(1-8)ChEBI
L-Ile-L-ala-L-arg-L-arg-L-his-L-pro-L-tyr-L-pheChEBI
Ile-ala-arg-arg-his-pro-tyr-pro-tyr-pheHMDB
Isoleucyl-alanyl-arginyl-arginyl-histidyl-prolyl-tyrosyl-prolyl-tyrosyl-phenylalanineHMDB
1-8-KinetensinHMDB
L-Isoleucyl-L-alanyl-L-arginyl-L-arginyl-L-histidyl-L-prolyl-L-tyrosyl-L-phenylalanineHMDB
(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}-3-phenylpropanoateHMDB
Chemical FormulaC50H74N16O10
Average Molecular Weight1059.244
Monoisotopic Molecular Weight1058.577382647
IUPAC Name(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-phenylpropanoic acid
Traditional Name(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-phenylpropanoic acid
CAS Registry Number123496-28-6
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)=O
InChI Identifier
InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/t28-,29-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChI KeyKLNGALQMFAURPH-NOQNJSOHSA-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
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alanine or derivatives
  • 3-phenylpropanoic-acid
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Imidazolyl carboxylic acid derivative
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Azole
  • Tertiary carboxylic acid amide
  • Imidazole
  • Pyrrolidine
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Guanidine
  • Organic 1,3-dipolar compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Organoheterocyclic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Amine
  • Organonitrogen compound
  • Primary amine
  • 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 Solubility0.025 g/LALOGPS
logP-1.5ALOGPS
logP-5.8ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)12.21ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area430.94 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity297.93 m³·mol⁻¹ChemAxon
Polarizability110.21 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]+304.79530932474
DeepCCS[M-H]-303.14230932474
DeepCCS[M-2H]-337.4230932474
DeepCCS[M+Na]+310.95230932474
AllCCS[M+H]+318.332859911
AllCCS[M+H-H2O]+319.132859911
AllCCS[M+NH4]+317.532859911
AllCCS[M+Na]+317.232859911
AllCCS[M-H]-302.032859911
AllCCS[M+Na-2H]-307.732859911
AllCCS[M+HCOO]-313.832859911

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, 2022.0.39 minutes32390414
Predicted by Siyang on May 30, 202214.3076 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.27 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid562.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid888.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid189.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid182.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid210.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid125.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid444.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid462.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1661.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid972.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid353.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1040.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid281.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid414.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate540.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1099.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water234.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 1-8 10V, Positive-QTOFsplash10-052u-9301100000-f5506fc27cdd8fbf22e82018-11-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 1-8 10V, Negative-QTOFsplash10-0a4i-9000000001-3de3872e2555ba665b6a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 1-8 20V, Negative-QTOFsplash10-002f-7000000129-559ee84690b49408fff72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 1-8 40V, Negative-QTOFsplash10-0096-9126200442-314ff9ae40a87383649d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 1-8 10V, Positive-QTOFsplash10-0a4m-9000000046-ad47de032c9db7c072172021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 1-8 20V, Positive-QTOFsplash10-014r-9000000312-ac2c37a7c290db88fe6e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Kinetensin 1-8 40V, Positive-QTOFsplash10-0l2f-9300000000-66b9e236ed71439fe2572021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB029232
KNApSAcK IDNot Available
Chemspider ID2340343
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3083016
PDB IDNot Available
ChEBI ID149501
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