NP-MRD: Showing NP-Card for Gymnodimine (NP0334058)

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Record Information

Version

2.0

Created at

2024-09-09 21:51:57 UTC

Updated at

2024-09-09 21:51:57 UTC

NP-MRD ID

NP0334058

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gymnodimine

Description

Isolated from New Zealand oysters (Tiostrea chilensis) and the dinoflagellate Gymnodinium cf. Mikimotoi. Gymnodimine is found in mollusks.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300242D          

 45 49  0  0  1  0            999 V2000
    7.5967   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -5.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410   -0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114   -4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816   -2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -2.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -4.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470   -1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5460   -4.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675   -2.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3564   -2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -2.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3772   -4.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9016   -3.4958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7859   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -1.4220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8576   -4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -1.3594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4074   -0.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -4.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -4.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304   -2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -3.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -2.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -2.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9959   -3.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -1.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979   -3.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -3.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -1.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21  3  1  1  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 38  1  0  0  0  0
  8 19  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 24 10  1  0  0  0  0
 27 11  1  6  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 32 13  1  6  0  0  0
 32 14  1  0  0  0  0
 15 33  1  0  0  0  0
 21 16  1  0  0  0  0
 24 16  1  0  0  0  0
 17 39  1  0  0  0  0
 17 20  2  0  0  0  0
 26 17  1  0  0  0  0
 18 22  2  0  0  0  0
 28 18  1  0  0  0  0
 30 19  1  0  0  0  0
 27 20  1  0  0  0  0
 21 40  1  6  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  2  0  0  0  0
 26 23  1  0  0  0  0
 24 41  1  1  0  0  0
 24 36  1  0  0  0  0
 28 25  1  6  0  0  0
 26 42  1  6  0  0  0
 26 32  1  0  0  0  0
 27 43  1  1  0  0  0
 27 34  1  0  0  0  0
 28 44  1  1  0  0  0
 28 37  1  0  0  0  0
 32 29  1  0  0  0  0
 29 33  2  0  0  0  0
 30 45  1  1  0  0  0
 30 36  1  0  0  0  0
 31 35  2  0  0  0  0
 31 37  1  0  0  0  0
M  END


  Mrv2104 05252300242D          

 45 49  0  0  1  0            999 V2000
    7.5967   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -5.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -3.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582   -1.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410   -0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -3.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114   -4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293   -1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4816   -2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -2.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -4.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9441   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662   -3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470   -1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5460   -4.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675   -2.8272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3564   -2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -2.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3772   -4.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9016   -3.4958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7859   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2220   -1.4220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8576   -4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -1.3594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4074   -0.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -4.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -4.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304   -2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -3.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -2.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -2.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9959   -3.2145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -1.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5979   -3.2771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214   -3.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9523   -1.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21  3  1  1  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 38  1  0  0  0  0
  8 19  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 24 10  1  0  0  0  0
 27 11  1  6  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 32 13  1  6  0  0  0
 32 14  1  0  0  0  0
 15 33  1  0  0  0  0
 21 16  1  0  0  0  0
 24 16  1  0  0  0  0
 17 39  1  0  0  0  0
 17 20  2  0  0  0  0
 26 17  1  0  0  0  0
 18 22  2  0  0  0  0
 28 18  1  0  0  0  0
 30 19  1  0  0  0  0
 27 20  1  0  0  0  0
 21 40  1  6  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 25  2  0  0  0  0
 26 23  1  0  0  0  0
 24 41  1  1  0  0  0
 24 36  1  0  0  0  0
 28 25  1  6  0  0  0
 26 42  1  6  0  0  0
 26 32  1  0  0  0  0
 27 43  1  1  0  0  0
 27 34  1  0  0  0  0
 28 44  1  1  0  0  0
 28 37  1  0  0  0  0
 32 29  1  0  0  0  0
 29 33  2  0  0  0  0
 30 45  1  1  0  0  0
 30 36  1  0  0  0  0
 31 35  2  0  0  0  0
 31 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C(C)\[C@]2([H])O[C@@]([H])(C[C@@]2([H])C)CC[C@]([H])(O)\C(C)=C([H])\[C@@]2([H])C(C)=C(CC[C@]22CCCN=C2CC1)[C@@]1([H])OC(=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8-,20-17+/t21-,24-,26+,27+,28+,30+,32-/m1/s1

> <INCHI_KEY>
DVXZVCNEGRKLMW-JKEOJYGKSA-N

> <FORMULA>
C32H45NO4

> <MOLECULAR_WEIGHT>
507.715

> <EXACT_MASS>
507.334858933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.643045706615396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-5-[(1R,2Z,11S,16S,17E,19S,22R,24R)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0^{6,11}.0^{11,16}]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
5.258651743242268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.620312027560626

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.15271675679574

> <JCHEM_PKA_STRONGEST_BASIC>
8.505991078117972

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
150.0324

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-[(1R,2Z,11S,16S,17E,19S,22R,24R)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0^{6,11}.0^{11,16}]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-5H-furan-2-one

> <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  C   UNK     0      14.181  -0.190   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.614  -7.858   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.741  -2.397   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.954 -10.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.546  -6.795   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.191  -0.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.522  -2.099   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.650  -0.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.730  -1.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.928  -6.760   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.595  -7.579   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.662  -3.896   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.408  -0.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.535  -2.641   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.488  -2.307   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.099  -4.765   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.879  -5.401   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.090  -7.967   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.962  -1.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.710  -6.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.034  -3.233   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.886  -8.927   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.917  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.566  -5.277   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.399  -5.241   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.838  -4.128   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.037  -7.601   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.550  -6.525   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.067  -0.661   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.481  -2.654   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.601  -8.078   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.228  -2.537   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.227  -0.737   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       9.626  -9.085   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.159  -8.619   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.430  -3.931   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.011  -6.594   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      11.801   1.265   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.138  -4.513   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.698  -3.998   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      14.926  -6.000   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.170  -3.355   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.449  -6.117   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.080  -6.699   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      14.844  -1.938   0.000  0.00  0.00           H+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6    8    9                                                       
CONECT    7   13   15                                                       
CONECT    8    6   38   19                                                  
CONECT    9    6   29                                                       
CONECT   10   11   24                                                       
CONECT   11   10   27                                                       
CONECT   12   14   25                                                       
CONECT   13    7   32                                                       
CONECT   14   12   32                                                       
CONECT   15    7   33                                                       
CONECT   16   21   24                                                       
CONECT   17   39   20   26                                                  
CONECT   18   22   28                                                       
CONECT   19    1    8   30                                                  
CONECT   20    2   17   27                                                  
CONECT   21    3   16   40   30                                             
CONECT   22    4   18   31                                                  
CONECT   23    5   25   26                                                  
CONECT   24   10   16   41   36                                             
CONECT   25   12   23   28                                                  
CONECT   26   17   23   42   32                                             
CONECT   27   11   20   43   34                                             
CONECT   28   18   25   44   37                                             
CONECT   29    9   32   33                                                  
CONECT   30   19   21   45   36                                             
CONECT   31   22   35   37                                                  
CONECT   32   13   14   26   29                                             
CONECT   33   15   29                                                       
CONECT   34   27                                                            
CONECT   35   31                                                            
CONECT   36   24   30                                                       
CONECT   37   28   31                                                       
CONECT   38    8                                                            
CONECT   39   17                                                            
CONECT   40   21                                                            
CONECT   41   24                                                            
CONECT   42   26                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   30                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₅NO₄

Average Mass

507.7150 Da

Monoisotopic Mass

507.33486 Da

IUPAC Name

(5S)-5-[(1R,2Z,11S,16S,17E,19S,22R,24R)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0^{6,11}.0^{11,16}]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-2,5-dihydrofuran-2-one

Traditional Name

(5S)-5-[(1R,2Z,11S,16S,17E,19S,22R,24R)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.0^{6,11}.0^{11,16}]pentacosa-2,6,14,17-tetraen-14-yl]-3-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]\C1=C(C)\[C@]2([H])O[C@@]([H])(C[C@@]2([H])C)CC[C@]([H])(O)\C(C)=C([H])\[C@@]2([H])C(C)=C(CC[C@]22CCCN=C2CC1)[C@@]1([H])OC(=O)C(C)=C1

InChI Identifier

InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8-,20-17+/t21-,24-,26+,27+,28+,30+,32-/m1/s1

InChI Key

DVXZVCNEGRKLMW-JKEOJYGKSA-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 diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpenoid
Diterpene lactone
Tetrahydropyridine
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary ketimine
Dihydrofuran
Secondary alcohol
Lactone
Ketimine
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.26	ChemAxon
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.12 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	150.03 m³·mol⁻¹	ChemAxon
Polarizability	59.64 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu G, Qiu J, Yan G, Li A, Xu X, Wang X, Li D: Spatiotemporal distribution of lipophilic shellfish toxins in plankton and shellfish in the offshore regions of Shandong province, China. J Hazard Mater. 2024 Sep 15;477:135363. doi: 10.1016/j.jhazmat.2024.135363. Epub 2024 Jul 29. [PubMed:39084006 ]
Cen J, Lu S, Moestrup O, Jiang T, Ho KC, Li S, Li M, Huan Q, Wang J: Five Karenia species along the Chinese coast: With the description of a new species, Karenia hui sp. nov. (Kareniaceae, Dinophyta). Harmful Algae. 2024 Aug;137:102645. doi: 10.1016/j.hal.2024.102645. Epub 2024 May 16. [PubMed:39003019 ]
Zhou CY, Pan CG, Peng FJ, Zhu RG, Hu JJ, Yu K: Simultaneous determination of trace marine lipophilic and hydrophilic phycotoxins in various environmental and biota matrices. Mar Pollut Bull. 2024 Jun;203:116444. doi: 10.1016/j.marpolbul.2024.116444. Epub 2024 May 4. [PubMed:38705002 ]
Finch SC, Harwood DT, Boundy MJ, Selwood AI: A Review of Cyclic Imines in Shellfish: Worldwide Occurrence, Toxicity and Assessment of the Risk to Consumers. Mar Drugs. 2024 Mar 11;22(3):129. doi: 10.3390/md22030129. [PubMed:38535470 ]

Showing NP-Card for Gymnodimine (NP0334058)

MOL for NP0334058 (Gymnodimine)

3D MOL for NP0334058 (Gymnodimine)

3D SDF for NP0334058 (Gymnodimine)

3D-SDF for NP0334058 (Gymnodimine)

PDB for NP0334058 (Gymnodimine)

3D PDB for NP0334058 (Gymnodimine)

SMILES for NP0334058 (Gymnodimine)

INCHI for NP0334058 (Gymnodimine)

Structure for NP0334058 (Gymnodimine)

3D Structure for NP0334058 (Gymnodimine)