NP-MRD: Showing NP-Card for cystodione A (NP0043324)

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Record Information

Version

1.0

Created at

2021-06-21 00:45:53 UTC

Updated at

2021-06-30 00:18:56 UTC

NP-MRD ID

NP0043324

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cystodione A

Provided By

JEOL Database JEOL Logo

Description

cystodione A is found in Cystoseira usneoides. It was first documented in 2013 (Reyes, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102453D          

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M  END

     RDKit          3D

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 21 55  1  0
 15 49  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 29 66  1  0
 30 67  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
M  END


  Mrv1652306212102453D          

 74 74  0  0  0  0            999 V2000
   -0.0556    5.2979    1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    4.2247    1.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    3.7288    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    4.2353   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    5.3037   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    3.7452   -2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    2.7377   -2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    2.2844   -3.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    2.2037   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    2.6911    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    2.0817    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    1.4686    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    0.8131    2.7084 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1477    1.3481    2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    1.1566    3.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -0.7171    2.6015 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4204   -1.3248    2.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -1.5989    1.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.6260    3.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.4124    3.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -1.7668    4.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888   -0.7439    2.3233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3785   -1.7243    1.4484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3835   -1.0164    0.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7579   -0.1091   -0.5451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8000    0.8697   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -0.9342   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -1.4491   -2.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343   -1.0934   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -1.1486   -2.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -1.2763   -3.2479 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2099   -1.6507   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -2.2840   -4.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    0.0229   -3.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861    5.6957    2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    4.9494    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992    6.1102    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8454    6.2858   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644    5.1228    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    4.1286   -2.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.4567   -3.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    1.3938   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    2.1351    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    1.4014    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.9369    3.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452    2.4382    3.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    1.0984    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    2.1283    3.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -1.0376    1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -1.1612    3.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -2.0260    4.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130   -0.8738    5.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -2.1987    5.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992   -2.4997    4.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -0.1535    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745   -0.0126    2.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -2.4144    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917   -2.3422    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -1.7841    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -0.4266    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    0.4945   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    1.5535   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    1.4715   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767    0.3445   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.0997   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -1.0713   -3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -2.6072   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -0.8777   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -1.7283   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -2.3401   -4.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -3.2883   -4.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -1.9809   -5.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -0.0875   -4.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
 13 15  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  2  0  0  0  0
  6  7  1  0  0  0  0
 20 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 10  3  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  2  0  0  0  0
 24 25  1  0  0  0  0
  3  4  1  0  0  0  0
 25 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 29  1  0  0  0  0
  4  6  2  0  0  0  0
 29 30  2  0  0  0  0
 13 16  1  0  0  0  0
 30 31  1  0  0  0  0
  7  8  1  0  0  0  0
 25 26  1  0  0  0  0
 16 17  1  0  0  0  0
 27 28  2  0  0  0  0
  7  9  2  0  0  0  0
 31 32  1  0  0  0  0
 17 19  1  0  0  0  0
 31 33  1  0  0  0  0
  4  5  1  0  0  0  0
 31 34  1  0  0  0  0
  6 41  1  0  0  0  0
  9 43  1  0  0  0  0
  8 42  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 11 44  1  0  0  0  0
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 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
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 22 56  1  0  0  0  0
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 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043324

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(\C([H])=C(/[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O6/c1-19(9-8-10-20(2)25(31)12-13-27(4,5)32)15-24(30)18-28(6,33)14-11-22-17-23(29)16-21(3)26(22)34-7/h11-17,20,29,32-33H,8-10,18H2,1-7H3/b13-12+,14-11+,19-15-/t20-,28+/m0/s1

> <INCHI_KEY>
KQMOBTZIZPBRGT-DOYOEPBCSA-N

> <FORMULA>
C28H40O6

> <MOLECULAR_WEIGHT>
472.622

> <EXACT_MASS>
472.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.65280513172721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,3S,6Z,11S,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.529204337000001

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.35652978793393

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.014318534600216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8049234910180028

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
139.27239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,3S,6Z,11S,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 74  0  0  0  0  0  0  0  0999 V2000
   -0.0556    5.2979    1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    4.2247    1.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    3.7288    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691    4.2353   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    5.3037   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    3.7452   -2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256    2.7377   -2.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986    2.2844   -3.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    2.2037   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    2.6911    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    2.0817    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    1.4686    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    0.8131    2.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.3481    2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    1.1566    3.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4204   -1.3248    2.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5166   -1.6260    3.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.4124    3.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5888   -0.7439    2.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785   -1.7243    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7579   -0.1091   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8000    0.8697   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3448   -1.2763   -3.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -1.6507   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -2.2840   -4.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    0.0229   -3.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9761    4.9494    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3032    2.1351    2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585    1.4014    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9166   -0.1535    1.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9446   -2.4144    2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9490    0.4945   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    1.5535   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    1.4715   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.056   5.298   1.888  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.932   4.225   1.537  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.596   3.729   0.297  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.269   4.235  -0.831  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.317   5.304  -0.712  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.923   3.745  -2.094  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.026   2.738  -2.218  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.299   2.284  -3.475  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.656   2.204  -1.097  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.356   2.691   0.185  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.941   2.082   1.398  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.136   1.469   1.476  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.725   0.813   2.708  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.148   1.348   2.929  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.977   1.157   3.876  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.772  -0.717   2.602  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.420  -1.325   2.288  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.091  -1.599   1.135  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.517  -1.626   3.434  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.814  -1.412   3.440  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.627  -1.767   4.658  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.589  -0.744   2.323  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.378  -1.724   1.448  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.384  -1.016   0.526  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.758  -0.109  -0.545  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.800   0.870  -1.093  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.212  -0.934  -1.706  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.940  -1.449  -2.553  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.734  -1.093  -1.783  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.130  -1.149  -2.980  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.345  -1.276  -3.248  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.210  -1.651  -2.041  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.576  -2.284  -4.380  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.762   0.023  -3.692  0.00  0.00           O+0
HETATM   35  H   UNK     0      -0.386   5.696   2.852  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.976   4.949   2.003  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.099   6.110   1.155  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.964   5.322  -1.595  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.845   6.286  -0.611  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.964   5.123   0.152  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.405   4.129  -2.990  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.827   1.457  -3.425  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.365   1.394  -1.226  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.303   2.135   2.279  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.759   1.401   0.585  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.579   0.937   3.849  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.145   2.438   3.051  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.813   1.098   2.095  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.947   2.128   3.924  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.466  -1.038   1.813  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.136  -1.161   3.537  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.018  -2.026   4.309  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.113  -0.874   5.064  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.012  -2.199   5.455  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.399  -2.500   4.406  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.917  -0.154   1.696  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.275  -0.013   2.771  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.945  -2.414   2.086  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.692  -2.342   0.859  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.001  -1.784   0.042  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.063  -0.427   1.155  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.949   0.495  -0.124  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.139   1.554  -0.308  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.380   1.472  -1.907  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.677   0.345  -1.488  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.196  -1.100  -0.846  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.758  -1.071  -3.869  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.906  -2.607  -1.603  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.173  -0.878  -1.267  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.265  -1.728  -2.330  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.639  -2.340  -4.644  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.238  -3.288  -4.103  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.052  -1.981  -5.295  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.643  -0.088  -4.096  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3    2   10    4                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   38   39   40                                             
CONECT    6    7    4   41                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   42                                                       
CONECT    9   10    7   43                                                  
CONECT   10    9   11    3                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   45                                                  
CONECT   13   15   14   12   16                                             
CONECT   14   13   46   47   48                                             
CONECT   15   13   49                                                       
CONECT   16   13   17   50   51                                             
CONECT   17   18   16   19                                                  
CONECT   18   17                                                            
CONECT   19   20   17   52                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   53   54   55                                             
CONECT   22   20   23   56   57                                             
CONECT   23   22   24   58   59                                             
CONECT   24   23   25   60   61                                             
CONECT   25   24   27   26   62                                             
CONECT   26   25   63   64   65                                             
CONECT   27   25   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30   66                                                  
CONECT   30   29   31   67                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31   68   69   70                                             
CONECT   33   31   71   72   73                                             
CONECT   34   31   74                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  148    0
END

RDKit          3D

74 74  0  0  0  0  0  0  0  0999 V2000
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   -4.0012   -1.7841    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -0.4266    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9490    0.4945   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1394    1.5535   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    1.4715   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767    0.3445   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -1.0997   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -1.0713   -3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -2.6072   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -0.8777   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -1.7283   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390   -2.3401   -4.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -3.2883   -4.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -1.9809   -5.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6429   -0.0875   -4.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0
 20 21  1  0
  3  2  1  0
 13 15  1  0
  9 10  1  0
 13 14  1  0
  2  1  1  0
 17 18  2  0
  6  7  1  0
 20 22  1  0
 10 11  1  0
 22 23  1  0
 10  3  2  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  3  4  1  0
 25 27  1  0
 12 13  1  0
 27 29  1  0
  4  6  2  0
 29 30  2  0
 13 16  1  0
 30 31  1  0
  7  8  1  0
 25 26  1  0
 16 17  1  0
 27 28  2  0
  7  9  2  0
 31 32  1  0
 17 19  1  0
 31 33  1  0
  4  5  1  0
 31 34  1  0
  6 41  1  0
  9 43  1  0
  8 42  1  0
  5 38  1  0
  5 39  1  0
  5 40  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 11 44  1  0
 12 45  1  0
 16 50  1  0
 16 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 21 55  1  0
 15 49  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 29 66  1  0
 30 67  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 34 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₆

Average Mass

472.6220 Da

Monoisotopic Mass

472.28249 Da

IUPAC Name

(1E,3S,6Z,11S,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione

Traditional Name

(1E,3S,6Z,11S,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(\C([H])=C(/[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C(=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H40O6/c1-19(9-8-10-20(2)25(31)12-13-27(4,5)32)15-24(30)18-28(6,33)14-11-22-17-23(29)16-21(3)26(22)34-7/h11-17,20,29,32-33H,8-10,18H2,1-7H3/b13-12+,14-11+,19-15-/t20-,28+/m0/s1

InChI Key

KQMOBTZIZPBRGT-DOYOEPBCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cystoseira usneoides	JEOL database	Reyes, C., et al, J. Nat. Prod. 76, 621 (2013)

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	4.57	ALOGPS
logP	5.53	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	10.01	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	139.27 m³·mol⁻¹	ChemAxon
Polarizability	52.65 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

Reyes, C., et al. (2013). Reyes, C., et al, J. Nat. Prod. 76, 621 (2013). J. Nat. Prod..

Showing NP-Card for cystodione A (NP0043324)

MOL for NP0043324 (cystodione A)

3D MOL for NP0043324 (cystodione A)

3D SDF for NP0043324 (cystodione A)

3D-SDF for NP0043324 (cystodione A)

PDB for NP0043324 (cystodione A)

3D PDB for NP0043324 (cystodione A)

SMILES for NP0043324 (cystodione A)

INCHI for NP0043324 (cystodione A)

Structure for NP0043324 (cystodione A)

3D Structure for NP0043324 (cystodione A)