NP-MRD: Showing NP-Card for Mytilus Small cardioactive peptide (NP0338635)

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Record Information

Version

2.0

Created at

2024-09-11 16:33:20 UTC

Updated at

2024-09-11 16:33:20 UTC

NP-MRD ID

NP0338635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mytilus Small cardioactive peptide

Description

Mytilus Small cardioactive peptide, also known as apnflayprlamide or mytilus SCP, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Mytilus Small cardioactive peptide is a very strong basic compound (based on its pKa). Outside of the human body, Mytilus Small cardioactive peptide has been detected, but not quantified in, mollusks. This could make mytilus small cardioactive peptide a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221492D          

 83 86  0  0  1  0            999 V2000
    3.3076  -11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922  -11.7980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2637  -12.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506  -13.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483  -12.8599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033  -13.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283  -13.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832  -12.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6246   -6.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7053  -11.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
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  5  9  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
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  2 83  1  6  0  0  0
M  END


  Mrv0541 02241221492D          

 83 86  0  0  1  0            999 V2000
    3.3076  -11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922  -11.7980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2637  -12.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506  -13.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483  -12.8599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1283  -13.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832  -12.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7019   -7.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9569   -8.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.3546   -8.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1392   -8.5479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7523   -7.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0223   -5.8299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2377   -5.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0662   -4.7680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6246   -6.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3107   -9.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0953   -9.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6976   -9.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8692  -10.7139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2561  -11.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4276  -12.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2122  -12.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7631  -12.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6538  -10.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8253  -11.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2669  -10.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053  -11.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 50 53  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 56 60  1  0  0  0  0
 60 61  1  1  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 64 63  1  1  0  0  0
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 65 66  1  0  0  0  0
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 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  2  0  0  0  0
 72 74  1  0  0  0  0
 75 74  1  6  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 75 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
  2 83  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H85N15O12/c1-30(2)25-38(46(59)74)65-48(76)37(15-10-22-62-56(60)61)64-52(80)44-17-12-24-71(44)55(83)42(28-35-18-20-36(72)21-19-35)69-47(75)33(6)63-49(77)39(26-31(3)4)66-50(78)40(27-34-13-8-7-9-14-34)67-51(79)41(29-45(58)73)68-53(81)43-16-11-23-70(43)54(82)32(5)57/h7-9,13-14,18-21,30-33,37-44,72H,10-12,15-17,22-29,57H2,1-6H3,(H2,58,73)(H2,59,74)(H,63,77)(H,64,80)(H,65,76)(H,66,78)(H,67,79)(H,68,81)(H,69,75)(H4,60,61,62)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

> <INCHI_KEY>
KGNBMVHUZCHPPM-RSOQHMFVSA-N

> <FORMULA>
C56H85N15O12

> <MOLECULAR_WEIGHT>
1160.3674

> <EXACT_MASS>
1159.650213259

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
121.50752265922407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]butanediamide

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-3.0620868093974973

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.675202788478746

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.49584959323352

> <JCHEM_PKA_STRONGEST_BASIC>
10.774854804302443

> <JCHEM_POLAR_SURFACE_AREA>
441.14999999999986

> <JCHEM_REFRACTIVITY>
302.93100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.174 -21.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.639 -22.023   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.959 -23.529   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.814 -24.560   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       9.423 -24.005   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.899 -25.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.439 -25.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.915 -24.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       9.336 -20.790   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.335 -18.480   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      12.003 -19.250   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.671 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.671 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.671 -19.250   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.671 -20.790   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      16.004 -18.480   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      20.005 -19.250   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.673 -20.790   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0      24.006 -18.480   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      30.675 -23.870   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      28.007 -19.250   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      26.674 -16.940   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      25.428 -16.035   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.904 -14.570   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.444 -14.570   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.920 -16.035   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      29.384 -16.511   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      29.704 -18.017   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0      30.529 -15.480   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      31.993 -15.956   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      33.138 -14.926   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      32.817 -13.419   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      33.962 -12.389   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      33.642 -10.882   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0      32.177 -10.407   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0      31.857  -8.900   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      31.033 -11.437   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      32.313 -17.462   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      33.778 -17.938   0.000  0.00  0.00           O+0
HETATM   74  N   UNK     0      31.169 -18.493   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0      31.489 -19.999   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      30.345 -21.030   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      30.665 -22.536   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      32.129 -23.012   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      31.291 -23.943   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      32.954 -20.475   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      33.274 -21.981   0.000  0.00  0.00           O+0
HETATM   82  N   UNK     0      34.098 -19.445   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0       8.783 -20.993   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   83                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   50                                                            
CONECT   54   45   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   56   61                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   72                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   64   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   75   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83    2                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

View in JSmol

Synonyms

Value	Source
Ala-pro-asn-phe-leu-ala-tyr-pro-arg-leu-NH2	HMDB
Apnflayprlamide	HMDB
Mytilus SCP	HMDB
(2S)-2-({[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-4-carbamimidamido-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]butanediimidate	Generator
Alanyl-prolyl-asparaginyl-phenylalanyl-leucyl-alanyl-tyrosyl-prolyl-arginyl-leucinamide	MeSH
Mytilus small cardioactive peptide	MeSH

Chemical Formula

C₅₆H₈₅N₁₅O₁₂

Average Mass

1160.3674 Da

Monoisotopic Mass

1159.65021 Da

IUPAC Name

(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}-4-[(diaminomethylidene)amino]butyl]carbamoyl}pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]butanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(N)=O

InChI Identifier

InChI=1S/C56H85N15O12/c1-30(2)25-38(46(59)74)65-48(76)37(15-10-22-62-56(60)61)64-52(80)44-17-12-24-71(44)55(83)42(28-35-18-20-36(72)21-19-35)69-47(75)33(6)63-49(77)39(26-31(3)4)66-50(78)40(27-34-13-8-7-9-14-34)67-51(79)41(29-45(58)73)68-53(81)43-16-11-23-70(43)54(82)32(5)57/h7-9,13-14,18-21,30-33,37-44,72H,10-12,15-17,22-29,57H2,1-6H3,(H2,58,73)(H2,59,74)(H,63,77)(H,64,80)(H,65,76)(H,66,78)(H,67,79)(H,68,81)(H,69,75)(H4,60,61,62)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

InChI Key

KGNBMVHUZCHPPM-RSOQHMFVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Phenylalanine or derivatives
Asparagine or derivatives
Leucine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Primary carboxylic acid amide
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboximidamide
Azacycle
Carboxylic acid derivative
Primary amine
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.7	ALOGPS
logP	-3.1	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	10.77	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	441.15 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	302.93 m³·mol⁻¹	ChemAxon
Polarizability	121.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0040914

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020753

KNApSAcK ID

Not Available

Chemspider ID

8504365

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10328904

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Mytilus Small cardioactive peptide (NP0338635)

MOL for NP0338635 (Mytilus Small cardioactive peptide)

3D MOL for NP0338635 (Mytilus Small cardioactive peptide)

3D SDF for NP0338635 (Mytilus Small cardioactive peptide)

3D-SDF for NP0338635 (Mytilus Small cardioactive peptide)

PDB for NP0338635 (Mytilus Small cardioactive peptide)

3D PDB for NP0338635 (Mytilus Small cardioactive peptide)

SMILES for NP0338635 (Mytilus Small cardioactive peptide)

INCHI for NP0338635 (Mytilus Small cardioactive peptide)

Structure for NP0338635 (Mytilus Small cardioactive peptide)

3D Structure for NP0338635 (Mytilus Small cardioactive peptide)