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Showing metabocard for Dynorphin A 1-8 (HMDB0012933)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:10:07 UTC
Update Date2021-09-14 15:45:02 UTC
HMDB IDHMDB0012933
Secondary Accession Numbers
  • HMDB12933
Metabolite Identification
Common NameDynorphin A 1-8
DescriptionDynorphin A (1-8) is a fraction of Dynorphin A with only Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile peptide chain. Dynorphin A is an endogenous opioid peptide that produces non-opioid receptor-mediated neural excitation.Dynorphin induces calcium influx via voltage-sensitive calcium channels in sensory neurons by activating bradykinin receptors. This action of dynorphin at bradykinin receptors is distinct from the primary signaling pathway activated by bradykinin and underlies the hyperalgesia produced by pharmacological administration of dynorphin by the spinal route in rats and mice. Blockade of spinal B1 or B2 receptor also reverses persistent neuropathic pain but only when there is sustained elevation of endogenous spinal dynorphin, which is required for maintenance of neuropathic pain. These data reveal a mechanism for endogenous dynorphin to promote pain through its agonist action at bradykinin receptors and suggest new avenues for therapeutic intervention. Dynorphin A is a form of dynorphin.Dynorphins are a class of opioid peptides that arise from the precursor protein prodynorphin. When prodynorphin is cleaved during processing by proprotein convertase 2 (PC2), multiple active peptides are released: dynorphin A, dynorphin B, and a/b-neo-endorphin. Depolarization of a neuron containing prodynorphin stimulates PC2 processing, which occurs within synaptic vesicles in the presynaptic terminal. Occasionally, prodynorphin is not fully processed, leading to the release of "big dynorphin."This 32-amino acid molecule consists of both dynorphin A and dynorphin B.Dynorphin A, dynorphin B, and big dynorphin all contain a high proportion of basic amino acid residues, in particular lysine and arginine (29.4%, 23.1%, and 31.2% basic residues, respectively), as well as many hydrophobic residues (41.2%, 30.8%, and 34.4% hydrophobic residues, respectively). Although dynorphins are found widely distributed in the CNS, they have the highest concentrations in the hypothalamus, medulla, pons, midbrain, and spinal cord. Dynorphins are stored in large (80-120 nm diameter) dense-core vesicles that are considerably larger than vesicles storing neurotransmitters. These large dense-core vesicles differ from small synaptic vesicles in that a more intense and prolonged stimulus is needed to cause the large vesicles to release their contents into the synaptic cleft. Dense-core vesicle storage is characteristic of opioid peptides storage. The first clues to the functionality of dynorphins came from Goldstein et al. in their work with opioid peptides. The group discovered an endogenous opioid peptide in the porcine pituitary that proved difficult to isolate. By sequencing the first 13 amino acids of the peptide, they created a synthetic version of the peptide with a similar potency to the natural peptide. Goldstein et al. applied the synthetic peptide to the guinea ileum longitudinal muscle and found it to be an extraordinarily potent opioid peptide. The peptide was called dynorphin (from the Greek dynamis=power) to describe its potency. Dynorphins exert their effects primarily through the κ-opioid receptor (KOR), a G-protein-coupled receptor. Two subtypes of KORs have been identified: K1 and K2. Although KOR is the primary receptor for all dynorphins, the peptides do have some affinity for the μ-opioid receptor (MOR), d-opioid receptor (DOR), N-methyl-D-aspartic acid (NMDA)-type glutamate receptor. Different dynorphins show different receptor selectivities and potencies at receptors. Big dynorphin and dynorphin A have the same selectivity for human KOR, but dynorphin A is more selective for KOR over MOR and DOR than is big dynorphin. Big dynorphin is more potent at KORs than is dynorphin A. Both big dynorphin and dynorphin A are more potent and more selective than dynorphin B (Wikipedia ).
Structure
Data?1582753078
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012933 (Dynorphin A 1-8)


  Mrv1652303102016472D          

 70 71  0  0  1  0            999 V2000
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M  END
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3D MOL for HMDB0012933 (Dynorphin A 1-8)

HMDB0012933
     RDKit          3D
Dynorphin A 1-8
142143  0  0  0  0  0  0  0  0999 V2000
   -8.3390    4.8628    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9987    4.1964   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9366    4.0110   -1.5183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0936    5.3067   -2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078    2.8704   -2.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2882    1.5470   -1.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    1.1739   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    1.9737   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8379   -2.3078    1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711   -0.6588    2.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0368    3.4428    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1895    3.5949   -0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4255    4.4790    0.3452 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0506    2.3481   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4953    2.6053   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    2.5636   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5776    2.7850   -1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2133    3.0522   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5739    3.2737   -0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4700    3.0933    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1209    2.8704    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012933 (Dynorphin A 1-8)


  Mrv1652303102016472D          

 70 71  0  0  1  0            999 V2000
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  1  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 67  2  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012933

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H72N14O10/c1-5-27(4)38(44(69)70)60-41(66)33(14-10-20-53-46(50)51)57-40(65)32(13-9-19-52-45(48)49)58-42(67)34(21-26(2)3)59-43(68)35(23-28-11-7-6-8-12-28)56-37(63)25-54-36(62)24-55-39(64)31(47)22-29-15-17-30(61)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,61H,5,9-10,13-14,19-25,47H2,1-4H3,(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,69,70)(H4,48,49,52)(H4,50,51,53)/t27-,31-,32+,33+,34?,35+,38-/m0/s1

> <INCHI_KEY>
WRPLGMBDXVBPEG-PUGOIMMUSA-N

> <FORMULA>
C46H72N14O10

> <MOLECULAR_WEIGHT>
981.1517

> <EXACT_MASS>
980.555584594

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
103.70653007976495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-5.468164680096957

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.507780639073777

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.559637176412647

> <JCHEM_PKA_STRONGEST_BASIC>
12.177386934436287

> <JCHEM_POLAR_SURFACE_AREA>
411.04999999999995

> <JCHEM_REFRACTIVITY>
277.9320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012933 (Dynorphin A 1-8)

HMDB0012933
     RDKit          3D
Dynorphin A 1-8
142143  0  0  0  0  0  0  0  0999 V2000
   -8.3390    4.8628    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9987    4.1964   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9366    4.0110   -1.5183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0936    5.3067   -2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7078    2.8704   -2.0685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2882    1.5470   -1.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    1.1739   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    1.9737   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8045   -0.2875   -0.6474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3120   -0.9202   -1.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187   -2.3629   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633   -3.1387   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3193   -3.0141   -2.3271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5762   -3.5960   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8379   -2.3078    1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2044   -0.8666    3.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4729   -0.3118    4.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2500   -0.7908    0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -2.4929    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -3.7851    2.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -4.8211    2.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -4.5908    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -6.0626    2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -2.6103    1.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -2.1235    1.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -1.5047    2.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -2.2072    0.3954 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2585   -1.7132   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -2.4592   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5942   -3.9116   -3.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -2.6575   -2.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6104   -1.8087    1.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288   -1.4425    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182   -1.9274    2.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8117    0.8794   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0368    3.4428    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1895    3.5949   -0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4255    4.4790    0.3452 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0506    2.3481   -0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4953    2.6053   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    2.5636   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2133    3.0522   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5739    3.2737   -0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4700    3.0933    0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1209    2.8704    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0894    2.9696   -3.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
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 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 64 66  1  0
 66 67  2  0
  5 68  1  0
 68 69  2  0
 68 70  1  0
 46 41  1  0
 67 61  1  0
  1 71  1  0
  1 72  1  0
  1 73  1  0
  2 74  1  0
  2 75  1  0
  3 76  1  1
  4 77  1  0
  4 78  1  0
  4 79  1  0
  5 80  1  1
  6 81  1  0
  9 82  1  1
 10 83  1  0
 10 84  1  0
 11 85  1  0
 11 86  1  0
 12 87  1  0
 12 88  1  0
 13 89  1  0
 15 90  1  0
 16 91  1  0
 16 92  1  0
 17 93  1  0
 20 94  1  6
 21 95  1  0
 21 96  1  0
 22 97  1  0
 22 98  1  0
 23 99  1  0
 23100  1  0
 24101  1  0
 26102  1  0
 27103  1  0
 27104  1  0
 28105  1  0
 31106  1  0
 32107  1  0
 32108  1  0
 33109  1  0
 34110  1  0
 34111  1  0
 34112  1  0
 35113  1  0
 35114  1  0
 35115  1  0
 36116  1  0
 39117  1  6
 40118  1  0
 40119  1  0
 42120  1  0
 43121  1  0
 44122  1  0
 45123  1  0
 46124  1  0
 47125  1  0
 50126  1  0
 50127  1  0
 51128  1  0
 54129  1  0
 54130  1  0
 55131  1  0
 58132  1  6
 59133  1  0
 59134  1  0
 60135  1  0
 60136  1  0
 62137  1  0
 63138  1  0
 65139  1  0
 66140  1  0
 67141  1  0
 70142  1  0
M  END
Download

PDB for HMDB0012933 (Dynorphin A 1-8)

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       9.860 -15.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.196 -16.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.201 -17.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.869 -18.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.537 -18.316   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.868 -17.542   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.204 -18.308   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.209 -19.848   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.535 -17.534   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.531 -15.994   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.195 -15.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.190 -13.688   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      13.854 -12.922   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.849 -11.382   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      12.513 -10.616   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      15.180 -10.608   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      17.871 -18.299   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      19.203 -17.525   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.198 -15.985   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.539 -18.291   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.870 -17.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.865 -15.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.197 -15.203   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      24.404 -15.895   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      25.607 -15.195   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      26.815 -15.888   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      25.603 -13.803   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      20.565 -19.873   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      21.902 -20.639   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      23.233 -19.865   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.906 -22.179   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.575 -22.953   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.239 -22.187   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.234 -20.647   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.908 -22.961   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      23.242 -22.945   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      23.247 -24.485   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.916 -25.259   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      24.583 -25.250   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.588 -26.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.924 -27.556   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.255 -26.782   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.592 -27.548   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.596 -29.088   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.265 -29.862   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.929 -29.096   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      25.915 -24.476   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      25.910 -22.936   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      24.574 -22.170   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      27.241 -22.162   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      27.236 -20.622   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      28.567 -19.848   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      28.563 -18.308   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      29.903 -20.614   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      31.235 -19.840   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      32.571 -20.606   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      32.576 -22.146   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      33.902 -19.831   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      33.897 -18.291   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      35.238 -20.597   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      36.569 -19.823   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      37.905 -20.589   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      39.237 -19.815   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      39.232 -18.275   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      40.563 -17.501   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      37.896 -17.509   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      36.565 -18.283   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.542 -19.856   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      11.210 -20.630   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      13.878 -20.622   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   68                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   20   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   41   45                                                       
CONECT   47   39   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   67                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   61   66                                                       
CONECT   68    5   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  142    0
END
Download

3D PDB for HMDB0012933 (Dynorphin A 1-8)

COMPND    HMDB0012933
HETATM    1  C1  UNL     1      -8.339   4.863   0.350  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.999   4.196  -0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.937   4.011  -1.518  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.094   5.307  -2.271  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.708   2.870  -2.068  1.00  0.00           C  
HETATM    6  N1  UNL     1      -7.288   1.547  -1.695  1.00  0.00           N  
HETATM    7  C6  UNL     1      -6.146   1.174  -1.010  1.00  0.00           C  
HETATM    8  O1  UNL     1      -5.273   1.974  -0.611  1.00  0.00           O  
HETATM    9  C7  UNL     1      -5.805  -0.288  -0.647  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.312  -0.920  -1.936  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.019  -2.363  -1.770  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.263  -3.139  -1.333  1.00  0.00           C  
HETATM   13  N2  UNL     1      -7.319  -3.014  -2.327  1.00  0.00           N  
HETATM   14  C11 UNL     1      -8.576  -3.596  -2.055  1.00  0.00           C  
HETATM   15  N3  UNL     1      -9.419  -2.973  -1.309  1.00  0.00           N  
HETATM   16  N4  UNL     1      -8.932  -4.853  -2.588  1.00  0.00           N  
HETATM   17  N5  UNL     1      -4.857  -0.232   0.408  1.00  0.00           N  
HETATM   18  C12 UNL     1      -4.463  -1.151   1.380  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.838  -2.308   1.465  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.471  -0.659   2.460  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.204  -0.867   3.783  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.473  -0.312   4.111  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.729   1.100   4.279  1.00  0.00           C  
HETATM   24  N6  UNL     1      -5.541   2.005   3.197  1.00  0.00           N  
HETATM   25  C17 UNL     1      -5.953   3.385   3.342  1.00  0.00           C  
HETATM   26  N7  UNL     1      -7.215   3.568   3.425  1.00  0.00           N  
HETATM   27  N8  UNL     1      -5.043   4.433   3.380  1.00  0.00           N  
HETATM   28  N9  UNL     1      -2.355  -1.554   2.586  1.00  0.00           N  
HETATM   29  C18 UNL     1      -1.218  -1.580   1.713  1.00  0.00           C  
HETATM   30  O3  UNL     1      -1.250  -0.791   0.730  1.00  0.00           O  
HETATM   31  C19 UNL     1      -0.115  -2.493   2.027  1.00  0.00           C  
HETATM   32  C20 UNL     1      -0.403  -3.785   2.680  1.00  0.00           C  
HETATM   33  C21 UNL     1      -1.211  -4.821   2.053  1.00  0.00           C  
HETATM   34  C22 UNL     1      -2.608  -4.591   1.673  1.00  0.00           C  
HETATM   35  C23 UNL     1      -1.140  -6.063   2.986  1.00  0.00           C  
HETATM   36  N10 UNL     1       0.936  -2.610   1.024  1.00  0.00           N  
HETATM   37  C24 UNL     1       2.236  -2.123   1.236  1.00  0.00           C  
HETATM   38  O4  UNL     1       2.456  -1.505   2.371  1.00  0.00           O  
HETATM   39  C25 UNL     1       3.429  -2.207   0.395  1.00  0.00           C  
HETATM   40  C26 UNL     1       3.259  -1.713  -0.994  1.00  0.00           C  
HETATM   41  C27 UNL     1       2.285  -2.459  -1.815  1.00  0.00           C  
HETATM   42  C28 UNL     1       2.680  -3.730  -2.294  1.00  0.00           C  
HETATM   43  C29 UNL     1       1.829  -4.437  -3.109  1.00  0.00           C  
HETATM   44  C30 UNL     1       0.594  -3.912  -3.460  1.00  0.00           C  
HETATM   45  C31 UNL     1       0.195  -2.657  -2.993  1.00  0.00           C  
HETATM   46  C32 UNL     1       1.071  -1.939  -2.159  1.00  0.00           C  
HETATM   47  N11 UNL     1       4.610  -1.809   1.054  1.00  0.00           N  
HETATM   48  C33 UNL     1       5.729  -1.442   1.695  1.00  0.00           C  
HETATM   49  O5  UNL     1       6.018  -1.927   2.891  1.00  0.00           O  
HETATM   50  C34 UNL     1       6.782  -0.529   1.263  1.00  0.00           C  
HETATM   51  N12 UNL     1       6.673   0.121  -0.003  1.00  0.00           N  
HETATM   52  C35 UNL     1       7.812   0.879  -0.425  1.00  0.00           C  
HETATM   53  O6  UNL     1       8.831   0.892   0.379  1.00  0.00           O  
HETATM   54  C36 UNL     1       7.964   1.638  -1.666  1.00  0.00           C  
HETATM   55  N13 UNL     1       9.322   2.181  -1.728  1.00  0.00           N  
HETATM   56  C37 UNL     1       9.771   3.068  -0.740  1.00  0.00           C  
HETATM   57  O7  UNL     1       9.037   3.443   0.193  1.00  0.00           O  
HETATM   58  C38 UNL     1      11.189   3.595  -0.776  1.00  0.00           C  
HETATM   59  N14 UNL     1      11.426   4.479   0.345  1.00  0.00           N  
HETATM   60  C39 UNL     1      12.051   2.348  -0.570  1.00  0.00           C  
HETATM   61  C40 UNL     1      13.495   2.605  -0.554  1.00  0.00           C  
HETATM   62  C41 UNL     1      14.241   2.564  -1.727  1.00  0.00           C  
HETATM   63  C42 UNL     1      15.578   2.785  -1.661  1.00  0.00           C  
HETATM   64  C43 UNL     1      16.213   3.052  -0.447  1.00  0.00           C  
HETATM   65  O8  UNL     1      17.574   3.274  -0.400  1.00  0.00           O  
HETATM   66  C44 UNL     1      15.470   3.093   0.704  1.00  0.00           C  
HETATM   67  C45 UNL     1      14.121   2.870   0.651  1.00  0.00           C  
HETATM   68  C46 UNL     1      -8.089   2.970  -3.482  1.00  0.00           C  
HETATM   69  O9  UNL     1      -8.008   1.983  -4.272  1.00  0.00           O  
HETATM   70  O10 UNL     1      -8.563   4.155  -4.038  1.00  0.00           O  
HETATM   71  H1  UNL     1      -8.723   4.367   1.236  1.00  0.00           H  
HETATM   72  H2  UNL     1      -8.065   5.897   0.614  1.00  0.00           H  
HETATM   73  H3  UNL     1      -9.018   4.878  -0.517  1.00  0.00           H  
HETATM   74  H4  UNL     1      -6.158   4.791   0.310  1.00  0.00           H  
HETATM   75  H5  UNL     1      -7.057   3.214   0.466  1.00  0.00           H  
HETATM   76  H6  UNL     1      -5.831   3.753  -1.709  1.00  0.00           H  
HETATM   77  H7  UNL     1      -6.460   6.098  -1.767  1.00  0.00           H  
HETATM   78  H8  UNL     1      -8.115   5.675  -2.353  1.00  0.00           H  
HETATM   79  H9  UNL     1      -6.656   5.170  -3.285  1.00  0.00           H  
HETATM   80  H10 UNL     1      -8.742   2.971  -1.485  1.00  0.00           H  
HETATM   81  H11 UNL     1      -7.985   0.782  -2.004  1.00  0.00           H  
HETATM   82  H12 UNL     1      -6.687  -0.849  -0.358  1.00  0.00           H  
HETATM   83  H13 UNL     1      -6.165  -0.816  -2.643  1.00  0.00           H  
HETATM   84  H14 UNL     1      -4.441  -0.342  -2.320  1.00  0.00           H  
HETATM   85  H15 UNL     1      -4.746  -2.847  -2.759  1.00  0.00           H  
HETATM   86  H16 UNL     1      -4.203  -2.632  -1.090  1.00  0.00           H  
HETATM   87  H17 UNL     1      -5.989  -4.229  -1.205  1.00  0.00           H  
HETATM   88  H18 UNL     1      -6.659  -2.814  -0.382  1.00  0.00           H  
HETATM   89  H19 UNL     1      -7.101  -2.503  -3.201  1.00  0.00           H  
HETATM   90  H20 UNL     1      -9.228  -2.036  -0.878  1.00  0.00           H  
HETATM   91  H21 UNL     1      -8.853  -5.694  -1.997  1.00  0.00           H  
HETATM   92  H22 UNL     1      -9.264  -4.903  -3.570  1.00  0.00           H  
HETATM   93  H23 UNL     1      -4.308   0.733   0.426  1.00  0.00           H  
HETATM   94  H24 UNL     1      -3.233   0.345   2.164  1.00  0.00           H  
HETATM   95  H25 UNL     1      -4.267  -2.015   3.862  1.00  0.00           H  
HETATM   96  H26 UNL     1      -3.382  -0.670   4.561  1.00  0.00           H  
HETATM   97  H27 UNL     1      -6.253  -0.777   3.369  1.00  0.00           H  
HETATM   98  H28 UNL     1      -5.805  -0.836   5.109  1.00  0.00           H  
HETATM   99  H29 UNL     1      -5.160   1.527   5.188  1.00  0.00           H  
HETATM  100  H30 UNL     1      -6.843   1.212   4.572  1.00  0.00           H  
HETATM  101  H31 UNL     1      -5.129   1.734   2.309  1.00  0.00           H  
HETATM  102  H32 UNL     1      -7.747   4.439   3.533  1.00  0.00           H  
HETATM  103  H33 UNL     1      -4.662   4.924   2.526  1.00  0.00           H  
HETATM  104  H34 UNL     1      -4.699   4.781   4.311  1.00  0.00           H  
HETATM  105  H35 UNL     1      -2.373  -2.241   3.383  1.00  0.00           H  
HETATM  106  H36 UNL     1       0.451  -1.905   2.869  1.00  0.00           H  
HETATM  107  H37 UNL     1      -0.841  -3.528   3.709  1.00  0.00           H  
HETATM  108  H38 UNL     1       0.569  -4.287   3.000  1.00  0.00           H  
HETATM  109  H39 UNL     1      -0.671  -5.206   1.119  1.00  0.00           H  
HETATM  110  H40 UNL     1      -2.724  -4.033   0.724  1.00  0.00           H  
HETATM  111  H41 UNL     1      -3.046  -5.618   1.429  1.00  0.00           H  
HETATM  112  H42 UNL     1      -3.262  -4.236   2.492  1.00  0.00           H  
HETATM  113  H43 UNL     1      -2.053  -6.101   3.636  1.00  0.00           H  
HETATM  114  H44 UNL     1      -1.149  -6.998   2.395  1.00  0.00           H  
HETATM  115  H45 UNL     1      -0.265  -5.978   3.673  1.00  0.00           H  
HETATM  116  H46 UNL     1       0.686  -3.093   0.164  1.00  0.00           H  
HETATM  117  H47 UNL     1       3.588  -3.373   0.241  1.00  0.00           H  
HETATM  118  H48 UNL     1       3.054  -0.610  -1.047  1.00  0.00           H  
HETATM  119  H49 UNL     1       4.256  -1.827  -1.503  1.00  0.00           H  
HETATM  120  H50 UNL     1       3.657  -4.103  -1.983  1.00  0.00           H  
HETATM  121  H51 UNL     1       2.099  -5.407  -3.482  1.00  0.00           H  
HETATM  122  H52 UNL     1      -0.038  -4.500  -4.100  1.00  0.00           H  
HETATM  123  H53 UNL     1      -0.771  -2.243  -3.269  1.00  0.00           H  
HETATM  124  H54 UNL     1       0.786  -0.969  -1.790  1.00  0.00           H  
HETATM  125  H55 UNL     1       4.322  -2.733   2.036  1.00  0.00           H  
HETATM  126  H56 UNL     1       6.991   0.269   2.050  1.00  0.00           H  
HETATM  127  H57 UNL     1       7.743  -1.134   1.292  1.00  0.00           H  
HETATM  128  H58 UNL     1       5.825   0.056  -0.568  1.00  0.00           H  
HETATM  129  H59 UNL     1       7.797   1.038  -2.590  1.00  0.00           H  
HETATM  130  H60 UNL     1       7.298   2.518  -1.739  1.00  0.00           H  
HETATM  131  H61 UNL     1       9.959   1.907  -2.519  1.00  0.00           H  
HETATM  132  H62 UNL     1      11.386   4.098  -1.727  1.00  0.00           H  
HETATM  133  H63 UNL     1      11.312   3.968   1.254  1.00  0.00           H  
HETATM  134  H64 UNL     1      10.779   5.292   0.364  1.00  0.00           H  
HETATM  135  H65 UNL     1      11.757   1.958   0.438  1.00  0.00           H  
HETATM  136  H66 UNL     1      11.737   1.604  -1.337  1.00  0.00           H  
HETATM  137  H67 UNL     1      13.717   2.354  -2.645  1.00  0.00           H  
HETATM  138  H68 UNL     1      16.156   2.745  -2.575  1.00  0.00           H  
HETATM  139  H69 UNL     1      18.200   3.275  -1.180  1.00  0.00           H  
HETATM  140  H70 UNL     1      15.967   3.306   1.649  1.00  0.00           H  
HETATM  141  H71 UNL     1      13.529   2.902   1.582  1.00  0.00           H  
HETATM  142  H72 UNL     1      -9.494   4.429  -3.813  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3   74   75
CONECT    3    4    5   76
CONECT    4   77   78   79
CONECT    5    6   68   80
CONECT    6    7   81
CONECT    7    8    8    9
CONECT    9   10   17   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89
CONECT   14   15   15   16
CONECT   15   90
CONECT   16   91   92
CONECT   17   18   93
CONECT   18   19   19   20
CONECT   20   21   28   94
CONECT   21   22   95   96
CONECT   22   23   97   98
CONECT   23   24   99  100
CONECT   24   25  101
CONECT   25   26   26   27
CONECT   26  102
CONECT   27  103  104
CONECT   28   29  105
CONECT   29   30   30   31
CONECT   31   32   36  106
CONECT   32   33  107  108
CONECT   33   34   35  109
CONECT   34  110  111  112
CONECT   35  113  114  115
CONECT   36   37  116
CONECT   37   38   38   39
CONECT   39   40   47  117
CONECT   40   41  118  119
CONECT   41   42   42   46
CONECT   42   43  120
CONECT   43   44   44  121
CONECT   44   45  122
CONECT   45   46   46  123
CONECT   46  124
CONECT   47   48  125
CONECT   48   49   49   50
CONECT   50   51  126  127
CONECT   51   52  128
CONECT   52   53   53   54
CONECT   54   55  129  130
CONECT   55   56  131
CONECT   56   57   57   58
CONECT   58   59   60  132
CONECT   59  133  134
CONECT   60   61  135  136
CONECT   61   62   62   67
CONECT   62   63  137
CONECT   63   64   64  138
CONECT   64   65   66
CONECT   65  139
CONECT   66   67   67  140
CONECT   67  141
CONECT   68   69   69   70
CONECT   70  142
END
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SMILES for HMDB0012933 (Dynorphin A 1-8)

CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O
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INCHI for HMDB0012933 (Dynorphin A 1-8)

InChI=1S/C46H72N14O10/c1-5-27(4)38(44(69)70)60-41(66)33(14-10-20-53-46(50)51)57-40(65)32(13-9-19-52-45(48)49)58-42(67)34(21-26(2)3)59-43(68)35(23-28-11-7-6-8-12-28)56-37(63)25-54-36(62)24-55-39(64)31(47)22-29-15-17-30(61)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,61H,5,9-10,13-14,19-25,47H2,1-4H3,(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,69,70)(H4,48,49,52)(H4,50,51,53)/t27-,31-,32+,33+,34?,35+,38-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PH-8PMeSH
Dynorphin a (1-8)MeSH
Tyr-gly-gly-phe-leu-arg-arg-ileMeSH
Dynorphin (1-8)MeSH
Tyrosyl-glycyl-glycyl-phenylalanyl--leucyl-arginyl-arginyl-isoleucineMeSH
Dynorphin a fragment 1-8HMDB
(2S,3S)-2-{[(2R)-2-{[(2R)-2-[(2-{[(2R)-2-({2-[(2-{[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxyethylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-5-carbamimidamido-1-hydroxypentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-3-methylpentanoateGenerator
Chemical FormulaC46H72N14O10
Average Molecular Weight981.1517
Monoisotopic Molecular Weight980.555584594
IUPAC Name(2S,3S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid
Traditional Name(2S,3S)-2-[(2R)-2-[(2R)-2-{2-[(2R)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid
CAS Registry Number75790-53-3
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)C(CC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C46H72N14O10/c1-5-27(4)38(44(69)70)60-41(66)33(14-10-20-53-46(50)51)57-40(65)32(13-9-19-52-45(48)49)58-42(67)34(21-26(2)3)59-43(68)35(23-28-11-7-6-8-12-28)56-37(63)25-54-36(62)24-55-39(64)31(47)22-29-15-17-30(61)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,61H,5,9-10,13-14,19-25,47H2,1-4H3,(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,69,70)(H4,48,49,52)(H4,50,51,53)/t27-,31-,32+,33+,34?,35+,38-/m0/s1
InChI KeyWRPLGMBDXVBPEG-PUGOIMMUSA-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
  • Isoleucine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • N-substituted-alpha-amino acid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Aralkylamine
  • Phenol
  • N-acyl-amine
  • Fatty acyl
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty amide
  • Guanidine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Amino acid
  • Amino acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.022 g/LALOGPS
logP-1.6ALOGPS
logP-5.5ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.56ChemAxon
pKa (Strongest Basic)12.18ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area411.05 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity277.93 m³·mol⁻¹ChemAxon
Polarizability103.71 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+313.63730932474
DeepCCS[M-H]-311.91330932474
DeepCCS[M-2H]-346.25730932474
DeepCCS[M+Na]+319.96630932474
AllCCS[M+H]+313.032859911
AllCCS[M+H-H2O]+313.632859911
AllCCS[M+NH4]+312.432859911
AllCCS[M+Na]+312.332859911
AllCCS[M-H]-297.132859911
AllCCS[M+Na-2H]-302.932859911
AllCCS[M+HCOO]-309.332859911

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, 2022.0.15 minutes32390414
Predicted by Siyang on May 30, 202214.0851 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.83 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid400.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1321.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid155.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid193.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid185.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid131.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid430.6 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 Acid452.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1274.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid957.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid537.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1119.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid391.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate390.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA714.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water89.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 10V, Positive-QTOFsplash10-0f76-0940000002-23f38a333b1089d81ae52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 20V, Positive-QTOFsplash10-000i-3910000100-5f0c41a1206c097214b82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 40V, Positive-QTOFsplash10-000i-2910000000-3dc833cd70607d235de52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 10V, Negative-QTOFsplash10-000i-1000000139-fcfe2daae4be5408e21c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 20V, Negative-QTOFsplash10-0btj-6330221469-81f9d09eac75cafc472c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 40V, Negative-QTOFsplash10-0006-9241213131-f7c3e2144b0c04986d522017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 10V, Negative-QTOFsplash10-004i-0000000049-70aaa5b9a0da635f7f072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 20V, Negative-QTOFsplash10-001i-1300000094-40f1de3509d444df0ec12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 40V, Negative-QTOFsplash10-06r6-3910212111-cb6edd8bbeb2d350ff3c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 10V, Positive-QTOFsplash10-000i-0100100039-212775a68ade746a78bb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 20V, Positive-QTOFsplash10-03k9-5200261195-bdb3f9b7c92d254d8dc12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dynorphin A 1-8 40V, Positive-QTOFsplash10-03di-7910000031-e5386fa952784412f9882021-09-25Wishart 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 IDFDB029213
KNApSAcK IDNot Available
Chemspider ID35032553
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDynorphin A
METLIN IDNot Available
PubChem Compound53481552
PDB IDNot Available
ChEBI IDNot Available
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