NP-MRD: Showing NP-Card for antheridiogen-an (NP0234624)

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Record Information

Version

2.0

Created at

2022-09-06 16:46:15 UTC

Updated at

2022-09-06 16:46:15 UTC

NP-MRD ID

NP0234624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

antheridiogen-an

Description

Antheridiogen-An belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. antheridiogen-an is found in Anemia phyllitidis. Based on a literature review very few articles have been published on Antheridiogen-An.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062218462D          

 25 29  0  0  1  0            999 V2000
   -1.0144    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.9722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6894    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5241    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -0.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4888   -1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -0.5092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4179   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -0.1137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5288   -0.5111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3847   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    0.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    0.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7219   -0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -1.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511   -2.0050    0.0000 O   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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 11  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 15 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -4.1591   -0.4894    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1417   -0.2220    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -0.8334    0.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2907   -0.2957    1.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844   -0.3796   -0.4767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7107   -0.7592   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -0.1567   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    0.7185   -0.6094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1325    1.6859   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    1.1294   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    1.5094    0.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4732    2.5910    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    2.4971    2.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    3.8027    0.6647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    0.2398    0.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5187    0.1028   -0.0378 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4257    1.1679    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    0.1565   -1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.6191   -2.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -0.3941   -1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -0.7735   -0.4417 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7414   -2.1780   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -2.1580    0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869   -1.2931    0.2754 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1006   -1.2845    1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -0.0430    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -1.1784    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -1.9412    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    0.5420    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -1.8877   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -0.4960   -2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265    0.4400   -2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8252   -0.9754   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439    1.2300   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485    2.7188   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.8230   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    4.3674   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    0.0282    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.2155    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    0.8395    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.1338   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835   -2.7990    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -2.6739   -1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -3.1928    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -1.8736    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -1.8200   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457   -1.4598    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  1
 16 15  1  0
 15 11  1  0
 11 12  1  0
 12 14  1  0
 12 13  2  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  5  6  1  6
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  2  3
  5 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 21 20  1  6
 20 18  1  0
 18 19  2  0
 24 16  1  0
 18 16  1  0
 21 15  1  0
  5 10  1  0
  2  8  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 15 38  1  1
 11 36  1  6
 14 37  1  0
  9 35  1  0
  8 34  1  6
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  3 28  1  1
  4 29  1  0
  1 26  1  0
  1 27  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  6
 25 47  1  0
M  END


  Mrv1652309062218462D          

 25 29  0  0  1  0            999 V2000
   -1.0144    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.9722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6894    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097    0.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5241    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2226   -0.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4888   -1.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -0.5092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4179   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3829   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082   -2.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -0.1137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5288   -0.5111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3847   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295    0.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    0.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    0.6458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7219   -0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0792   -0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -1.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511   -2.0050    0.0000 O   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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 11  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 15 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0234624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12[C@H]3[C@H](C(O)=O)C4=C[C@H]5CC[C@@]4([C@@H](O)C5=C)[C@@]3(CC[C@@H]1O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/t9-,11+,12-,13-,14+,17-,18-,19+/m1/s1

> <INCHI_KEY>
JTZFSLGTRUNHFY-QZVHHHNJSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.379

> <EXACT_MASS>
346.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.80109182918281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3S,5R,8S,9R,10S,11S)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.2^{2,5}.0^{1,9}.0^{2,7}]heptadec-6-ene-8-carboxylic acid

> <JCHEM_LOGP>
0.15779042700000012

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.859092007428973

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.108932151234054

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0422222853884326

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
86.21329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,5R,8S,9R,10S,11S)-3,11-dihydroxy-10-methyl-4-methylidene-15-oxo-14-oxapentacyclo[8.3.2.2^{2,5}.0^{1,9}.0^{2,7}]heptadec-6-ene-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.893   1.462   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.360   0.882   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.080   1.815   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.287   3.459   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.445   0.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.978   0.684   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.033  -0.729   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.415  -0.793   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.912  -1.872   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.393  -0.971   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.895  -0.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.513  -2.755   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.315  -2.978   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.749  -4.345   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.965  -0.212   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.587  -0.954   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.185  -1.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.588   0.586   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.009   1.354   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.385   1.547   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.883   1.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.214  -0.181   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.881  -1.569   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.382  -1.913   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.509  -3.743   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16   21                                                  
CONECT   16   15   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15    5   22                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₆

Average Mass

346.3790 Da

Monoisotopic Mass

346.14164 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@]12[C@H]3[C@H](C(O)=O)C4=C[C@H]5CC[C@@]4([C@@H](O)C5=C)[C@@]3(CC[C@@H]1O)OC2=O

InChI Identifier

InChI=1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/t9-,11+,12-,13-,14+,17-,18-,19+/m1/s1

InChI Key

JTZFSLGTRUNHFY-QZVHHHNJSA-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
Anemia phyllitidis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

gamma-lactone (CHEBI:2750 )
Gibberellins (C09062 )

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

C00003403

Chemspider ID

30791199

KEGG Compound ID

C09062

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13888890

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for antheridiogen-an (NP0234624)

MOL for NP0234624 (antheridiogen-an)

3D MOL for NP0234624 (antheridiogen-an)

3D SDF for NP0234624 (antheridiogen-an)

3D-SDF for NP0234624 (antheridiogen-an)

PDB for NP0234624 (antheridiogen-an)

3D PDB for NP0234624 (antheridiogen-an)

SMILES for NP0234624 (antheridiogen-an)

INCHI for NP0234624 (antheridiogen-an)

Structure for NP0234624 (antheridiogen-an)

3D Structure for NP0234624 (antheridiogen-an)