NP-MRD: Showing NP-Card for Microginin 653 (NP0350762)

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Record Information

Version

2.0

Created at

2025-02-25 22:56:56 UTC

Updated at

2025-08-05 03:35:30 UTC

NP-MRD ID

NP0350762

Natural Product DOI

https://doi.org/10.57994/3746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microginin 653

Description

Based on a literature review very few articles have been published on Microginin 653.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252323042D          

 44 46  0  0  1  0            999 V2000
    5.4862   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 Cl  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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 25 34  2  0  0  0  0
 13 35  2  0  0  0  0
 36  2  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END


  Mrv2104 05252323042D          

 44 46  0  0  1  0            999 V2000
    5.4862   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 Cl  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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 25 34  2  0  0  0  0
 13 35  2  0  0  0  0
 36  2  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN([C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O)C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](O)[C@@H](N)CCC(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C30H38Cl2N4O8/c1-35(24(16-18-6-10-20(38)11-7-18)29(42)36-14-2-3-23(36)30(43)44)28(41)22(15-17-4-8-19(37)9-5-17)34-27(40)26(39)21(33)12-13-25(31)32/h4-11,21-26,37-39H,2-3,12-16,33H2,1H3,(H,34,40)(H,43,44)/t21-,22-,23-,24-,26-/m0/s1

> <INCHI_KEY>
UKURKTZSQYFHAF-LENLALOCSA-N

> <FORMULA>
C30H38Cl2N4O8

> <MOLECULAR_WEIGHT>
653.55

> <EXACT_MASS>
652.2066696

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.79504115138626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-3-amino-6,6-dichloro-2-hydroxyhexanamido]-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-0.5559614290806073

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.301017985518984

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4864873437174335

> <JCHEM_PKA_STRONGEST_BASIC>
8.636558270023974

> <JCHEM_POLAR_SURFACE_AREA>
193.73

> <JCHEM_REFRACTIVITY>
163.4068

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-3-amino-6,6-dichloro-2-hydroxyhexanamido]-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0      10.241  -1.064   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.580   0.135   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104   1.600   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.564   1.600   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.088   0.135   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.377  -0.341   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.521   0.690   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.697  -1.847   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      12.003  -0.770   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   43 Cl   UNK     0      17.338  -2.310   0.000  0.00  0.00          Cl+0
HETATM   44 Cl   UNK     0      16.004  -4.620   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
CONECT   13    4   14   35                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   16   26   34                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   25                                                            
CONECT   35   13                                                            
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈Cl₂N₄O₈

Average Mass

653.5500 Da

Monoisotopic Mass

652.20667 Da

IUPAC Name

(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-3-amino-6,6-dichloro-2-hydroxyhexanamido]-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-3-amino-6,6-dichloro-2-hydroxyhexanamido]-3-(4-hydroxyphenyl)-N-methylpropanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN([C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O)C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](O)[C@@H](N)CCC(Cl)Cl

InChI Identifier

InChI=1S/C30H38Cl2N4O8/c1-35(24(16-18-6-10-20(38)11-7-18)29(42)36-14-2-3-23(36)30(43)44)28(41)22(15-17-4-8-19(37)9-5-17)34-27(40)26(39)21(33)12-13-25(31)32/h4-11,21-26,37-39H,2-3,12-16,33H2,1H3,(H,34,40)(H,43,44)/t21-,22-,23-,24-,26-/m0/s1

InChI Key

UKURKTZSQYFHAF-LENLALOCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2025-02-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Moorena sp.		Not Available

Chemical Taxonomy

Classification

Not classified

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	-0.56	ChemAxon
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	8.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.73 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	163.41 m³·mol⁻¹	ChemAxon
Polarizability	64.8 Å³	ChemAxon
Number of Rings	3	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microginin 653 (NP0350762)

MOL for NP0350762 (Microginin 653)

3D MOL for NP0350762 (Microginin 653)

3D SDF for NP0350762 (Microginin 653)

3D-SDF for NP0350762 (Microginin 653)

PDB for NP0350762 (Microginin 653)

3D PDB for NP0350762 (Microginin 653)

SMILES for NP0350762 (Microginin 653)

INCHI for NP0350762 (Microginin 653)

Structure for NP0350762 (Microginin 653)

3D Structure for NP0350762 (Microginin 653)