NP-MRD: Showing NP-Card for 4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid (NP0299085)

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Record Information

Version

2.0

Created at

2022-09-10 10:43:02 UTC

Updated at

2022-09-10 10:43:02 UTC

NP-MRD ID

NP0299085

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid

Description

4,8-Diamino-2,3,5,7,9-pentahydroxy-N-[1-(C-hydroxycarbonimidoyl)-2-[(C-hydroxycarbonimidoyl)amino]ethyl]nonanimidic acid 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. 4,8-Diamino-2,3,5,7,9-pentahydroxy-N-[1-(C-hydroxycarbonimidoyl)-2-[(C-hydroxycarbonimidoyl)amino]ethyl]nonanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504212D          

 27 26  0  0  0  0            999 V2000
    7.4250    3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    5.9368    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  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 55 54  0  0  0  0  0  0  0  0999 V2000
    6.5193    0.5384   -2.9300 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    0.9550   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    2.1236   -1.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2571    0.0605   -0.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7370    0.4833    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.6634    1.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8654   -1.0885    0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428   -0.9979    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -0.5439    1.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -1.4337   -0.1811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9228   -1.9348   -1.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.3272   -0.5825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4983   -0.9585   -1.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    0.3334    0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9990   -0.6009    1.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    1.5510    0.1076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4050    2.2111    1.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    1.4034   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    0.6566   -0.7495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9354    0.7762   -1.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    1.1309    0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6734    1.0787    1.6547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256    0.3028    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049    0.2578   -0.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -1.8109    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651   -1.6902    1.9992 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -2.9330    0.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    0.1662   -3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682    0.5783   -3.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722   -0.9269   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.7483    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427    1.3295    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.2873    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519   -1.4650   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -2.2825    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -2.8044   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    0.3706   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -1.8026   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    0.7436    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -1.5869    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -0.4565    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    2.2438   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3954    3.1972    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479    1.0188   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.4569   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901   -0.4375   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6772    0.0462   -2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    2.2108    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303    0.1343    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109    1.8552    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986   -0.7347    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0980    0.7259    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4271   -0.6200   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467   -2.5113    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582   -0.7896    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 23  1  0
 23 24  1  0
 21 19  1  0
 19 20  1  0
 19 18  1  0
 18 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 25  1  0
 25 26  1  0
 25 27  2  0
 22 49  1  0
 22 50  1  0
 21 48  1  6
 23 51  1  0
 23 52  1  0
 24 53  1  0
 19 46  1  1
 20 47  1  0
 18 44  1  0
 18 45  1  0
 16 42  1  6
 17 43  1  0
 14 39  1  1
 15 40  1  0
 15 41  1  0
 12 37  1  6
 13 38  1  0
 10 35  1  1
 11 36  1  0
  7 34  1  0
  6 33  1  1
  5 31  1  0
  5 32  1  0
  4 30  1  0
  1 28  1  0
  1 29  1  0
 26 54  1  0
 26 55  1  0
M  END


  Mrv1533004241504212D          

 27 26  0  0  0  0            999 V2000
    7.4250    3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    5.9368    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  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299085

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CO)C(O)CC(O)C(N)C(O)C(O)C(=O)NC(CNC(N)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)

> <INCHI_KEY>
FYIPKJHNWFVEIR-UHFFFAOYSA-N

> <FORMULA>
C13H28N6O8

> <MOLECULAR_WEIGHT>
396.401

> <EXACT_MASS>
396.196861886

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.9559384801755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8-diamino-N-[1-carbamoyl-2-(carbamoylamino)ethyl]-2,3,5,7,9-pentahydroxynonanamide

> <ALOGPS_LOGP>
-3.49

> <JCHEM_LOGP>
-7.836170354

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.926367165847502

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.709006768119302

> <JCHEM_PKA_STRONGEST_BASIC>
9.095413464696644

> <JCHEM_POLAR_SURFACE_AREA>
280.5

> <JCHEM_REFRACTIVITY>
88.81769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zwittermicin A

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  N   UNK     0      13.860   6.462   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.193   8.002   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.194  10.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.861  10.312   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      19.195   6.462   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.528  10.312   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.862   6.462   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.196  10.312   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      24.529   8.002   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      28.530   8.772   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      31.198   8.772   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      29.864   6.462   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      25.863  10.312   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      27.197  11.082   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      24.529  11.082   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
4,8-Diamino-2,3,5,7,9-pentahydroxy-N-[1-(C-hydroxycarbonimidoyl)-2-[(C-hydroxycarbonimidoyl)amino]ethyl]nonanimidate	Generator

Chemical Formula

C₁₃H₂₈N₆O₈

Average Mass

396.4010 Da

Monoisotopic Mass

396.19686 Da

IUPAC Name

4,8-diamino-N-[1-carbamoyl-2-(carbamoylamino)ethyl]-2,3,5,7,9-pentahydroxynonanamide

Traditional Name

zwittermicin A

CAS Registry Number

Not Available

SMILES

NC(CO)C(O)CC(O)C(N)C(O)C(O)C(=O)NC(CNC(N)=O)C(N)=O

InChI Identifier

InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)

InChI Key

FYIPKJHNWFVEIR-UHFFFAOYSA-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

Not Available

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
N-acyl-alpha amino acid or derivatives
Gamma amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
1,3-aminoalcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Urea
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carbonic acid derivative
Carboxylic acid derivative
Polyol
Organic oxygen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organopnictogen compound
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-3.5	ALOGPS
logP	-7.8	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	9.1	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	280.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	88.82 m³·mol⁻¹	ChemAxon
Polarizability	37.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127916

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid (NP0299085)

MOL for NP0299085 (4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid)

3D MOL for NP0299085 (4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid)

3D SDF for NP0299085 (4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid)

3D-SDF for NP0299085 (4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid)

PDB for NP0299085 (4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid)

3D PDB for NP0299085 (4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid)

SMILES for NP0299085 (4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid)

INCHI for NP0299085 (4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid)

Structure for NP0299085 (4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid)

3D Structure for NP0299085 (4,8-diamino-2,3,5,7,9-pentahydroxy-n-[1-(c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoylamino)ethyl]nonanimidic acid)