NP-MRD: Showing NP-Card for (2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid (NP0285469)

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Record Information

Version

2.0

Created at

2022-09-09 13:39:23 UTC

Updated at

2022-09-09 13:39:24 UTC

NP-MRD ID

NP0285469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid

Description

Hanasanagin belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid is found in Isaria japonica. (2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid was first documented in 2019 (PMID: 30578653). Based on a literature review very few articles have been published on Hanasanagin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215392D          

 27 27  0  0  1  0            999 V2000
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  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
    5.0013  -10.3125    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  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  4  0  0  0
  8 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  6 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
   -6.2937   -1.7661    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4209   -1.5928    0.5572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -1.5517   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6170   -1.3159   -1.6101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -1.7605    0.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -1.0811   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    0.3503    0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5065    0.8584   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    0.2412   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951   -0.8250    0.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.7578   -0.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    0.1693   -0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2540    0.8021   -0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.2334   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.8889   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709   -1.4416   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9851   -0.8500    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1896   -1.3779    0.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4789    0.2793    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.8767    2.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648    0.7873    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    0.3022    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -0.1929    2.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.9837    2.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    1.2487   -0.3291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1231    1.3571    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2387    1.6195   -0.5844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711    1.2245    1.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    1.0374    2.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0868   -0.5430   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2744   -1.8814   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -2.4769    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -1.7065    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194   -1.1482   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    0.4963    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761    1.9735   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    0.6118   -1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -1.6563    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -0.9148   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    1.8936   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370    0.7965   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -1.3350   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -2.3032   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984   -0.9410    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    1.6894    2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    1.6553    1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    1.9340    1.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6722    1.9187   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023    1.5367   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1704    1.9157   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 24  1  0
 22 23  2  0
  7 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 21 14  1  0
  4 30  1  0
  4 31  1  0
  2  1  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  1
  8 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  1
 13 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 27 50  1  0
 28 29  1  0
M  END


  Mrv1652309092215392D          

 27 27  0  0  1  0            999 V2000
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  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
    5.0013  -10.3125    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  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  4  0  0  0
  8 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  6 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285469

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N7O5/c16-14(17)20-6-8(21-15(18)19)5-12(25)22-9(13(26)27)3-7-1-2-10(23)11(24)4-7/h1-2,4,8-9,23-24H,3,5-6H2,(H,22,25)(H,26,27)(H4,16,17,20)(H4,18,19,21)/t8-,9+/m1/s1

> <INCHI_KEY>
RLNWXLRRKGMRGE-BDAKNGLRSA-N

> <FORMULA>
C15H23N7O5

> <MOLECULAR_WEIGHT>
381.393

> <EXACT_MASS>
381.176066869

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68014865200669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(3R)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
-4.280415884579284

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.170248431339862

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.739291361682285

> <JCHEM_PKA_STRONGEST_BASIC>
12.822951396169149

> <JCHEM_POLAR_SURFACE_AREA>
234.14999999999995

> <JCHEM_REFRACTIVITY>
116.1519

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(3R)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -1.334 -10.010   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.334 -16.170   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13                                                       
CONECT   21   11   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    6   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₃N₇O₅

Average Mass

381.3930 Da

Monoisotopic Mass

381.17607 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H23N7O5/c16-14(17)20-6-8(21-15(18)19)5-12(25)22-9(13(26)27)3-7-1-2-10(23)11(24)4-7/h1-2,4,8-9,23-24H,3,5-6H2,(H,22,25)(H,26,27)(H4,16,17,20)(H4,18,19,21)/t8-,9+/m1/s1

InChI Key

RLNWXLRRKGMRGE-BDAKNGLRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isaria japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44245381

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

He Y, Zhang W, Peng F, Lu R, Zhou H, Bao G, Wang B, Huang B, Li Z, Hu F: Metabolomic variation in wild and cultured cordyceps and mycelia of Isaria cicadae. Biomed Chromatogr. 2019 Apr;33(4):e4478. doi: 10.1002/bmc.4478. Epub 2019 Jan 13. [PubMed:30578653 ]
LOTUS database [Link]

Showing NP-Card for (2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid (NP0285469)

MOL for NP0285469 ((2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid)

3D MOL for NP0285469 ((2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid)

3D SDF for NP0285469 ((2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid)

3D-SDF for NP0285469 ((2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid)

PDB for NP0285469 ((2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid)

3D PDB for NP0285469 ((2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid)

SMILES for NP0285469 ((2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid)

INCHI for NP0285469 ((2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid)

Structure for NP0285469 ((2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid)

3D Structure for NP0285469 ((2s)-2-{[(3r)-3,4-dicarbamimidamido-1-hydroxybutylidene]amino}-3-(3,4-dihydroxyphenyl)propanoic acid)