NP-MRD: Showing NP-Card for Plakinic acid F (NP0025506)

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Record Information

Version

1.0

Created at

2021-06-19 17:36:53 UTC

Updated at

2021-06-29 23:50:31 UTC

NP-MRD ID

NP0025506

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Plakinic acid F

Provided By

JEOL Database JEOL Logo

Description

Plakinic acid is also known as plakinate. Plakinic acid F is found in Plakinastrella and Plakinastrella sp.. It was first documented in 2001 (Chen, Y., et al.). Based on a literature review very few articles have been published on Plakinic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

 65 65  0  0  0  0            999 V2000
    1.1182    2.6410   -4.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    1.4686   -4.0594 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4453    0.3274   -3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.2166   -2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -0.9296   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -1.0638   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -2.2215   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -2.3816   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   -3.5947    0.2172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3678   -3.2650    1.5844 C   0  0  1  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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  8  7  2  0  0  0  0
 20 19  1  0  0  0  0
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M  END

     RDKit          3D

 65 65  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119363D          

 65 65  0  0  0  0            999 V2000
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    2.4519   -2.4014    1.8580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4099   -3.5982    1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.0922    2.0567 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1951   -0.4182    0.6847 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5938    0.0101    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.7182    0.5447 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4373    1.9018    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    1.9996    2.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    2.9296    1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.4757   -0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2623    2.3260   -4.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    3.4060   -4.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    3.1062   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.0687   -5.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2519   -2.9894   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5393   -4.0593   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -2.5530    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -4.1788    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -2.4562    3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -1.7361    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -3.7650    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -4.6381    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -3.1871    5.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -3.9667    4.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -1.6440    5.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5828   -0.6308    2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -1.7385    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -3.6550    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -2.6594    3.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -4.5147    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -3.7555    2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -3.4584    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.4615    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.2868    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.4311   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.7496    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.8540    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    1.0699   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.3512    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    3.6278    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 16 15  1  0  0  0  0
  8  7  2  0  0  0  0
 20 19  1  0  0  0  0
  7  6  1  0  0  0  0
 15 14  1  0  0  0  0
  6  5  2  0  0  0  0
 19 17  1  0  0  0  0
  5  4  1  0  0  0  0
 14 13  1  0  0  0  0
  4  3  2  0  0  0  0
 17 27  1  0  0  0  0
  3  2  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 27 26  1  0  0  0  0
 20 22  1  1  0  0  0
 12 11  1  0  0  0  0
 22 23  1  0  0  0  0
 26 20  1  0  0  0  0
 23 25  1  0  0  0  0
 11 10  1  0  0  0  0
 23 24  2  0  0  0  0
 17 16  1  1  0  0  0
 20 21  1  0  0  0  0
 10  9  1  0  0  0  0
 17 18  1  0  0  0  0
 19 58  1  0  0  0  0
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 13 47  1  0  0  0  0
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 12 45  1  0  0  0  0
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 11 43  1  0  0  0  0
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 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
  8 38  1  0  0  0  0
  7 37  1  0  0  0  0
  6 36  1  0  0  0  0
  5 35  1  0  0  0  0
  4 34  1  0  0  0  0
  3 33  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
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 21 62  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025506

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1(OO[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25/h5-10H,4,11-20H2,1-3H3,(H,24,25)/b6-5+,8-7+,10-9+/t22-,23+/m1/s1

> <INCHI_KEY>
MIXTVNJOFJIRKQ-UGEDBMCTSA-N

> <FORMULA>
C23H38O4

> <MOLECULAR_WEIGHT>
378.553

> <EXACT_MASS>
378.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.35911152331148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3R,5R)-5-[(9E,11E,13E)-hexadeca-9,11,13-trien-1-yl]-3,5-dimethyl-1,2-dioxolan-3-yl]acetic acid

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
6.610364037999999

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.453567358068247

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849708043752308

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
113.42739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R,5R)-5-[(9E,11E,13E)-hexadeca-9,11,13-trien-1-yl]-3,5-dimethyl-1,2-dioxolan-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 65  0  0  0  0  0  0  0  0999 V2000
    1.1182    2.6410   -4.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    1.4686   -4.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.3274   -3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.2166   -2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -0.9296   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -1.0638   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -2.2215   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -2.3816   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   -3.5947    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -3.2650    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -2.6868    2.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -3.6448    2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -3.2028    4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -1.8328    4.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.6561    2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.6536    2.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -2.4014    1.8580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4099   -3.5982    1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.0922    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4182    0.6847 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5938    0.0101    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.7182    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    1.9018    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    1.9996    2.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    2.9296    1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8359   -2.2679    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    2.3260   -4.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9717   -4.3467    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8152   -4.1788    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -2.4562    3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5772   -3.7650    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -4.6381    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -3.1871    5.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -3.9667    4.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -1.6440    5.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5828   -0.6308    2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9518   -3.6550    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -2.6594    3.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -4.5147    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -3.7555    2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -3.4584    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.4615    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.2868    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.4311   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.7496    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.8540    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    1.0699   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.3512    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    3.6278    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 16 15  1  0
  8  7  2  0
 20 19  1  0
  7  6  1  0
 15 14  1  0
  6  5  2  0
 19 17  1  0
  5  4  1  0
 14 13  1  0
  4  3  2  0
 17 27  1  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 27 26  1  0
 20 22  1  1
 12 11  1  0
 22 23  1  0
 26 20  1  0
 23 25  1  0
 11 10  1  0
 23 24  2  0
 17 16  1  1
 20 21  1  0
 10  9  1  0
 17 18  1  0
 19 58  1  0
 19 59  1  0
 16 53  1  0
 16 54  1  0
 15 51  1  0
 15 52  1  0
 14 49  1  0
 14 50  1  0
 13 47  1  0
 13 48  1  0
 12 45  1  0
 12 46  1  0
 11 43  1  0
 11 44  1  0
 10 41  1  0
 10 42  1  0
  9 39  1  0
  9 40  1  0
  8 38  1  0
  7 37  1  0
  6 36  1  0
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  2 31  1  0
  2 32  1  0
  1 28  1  0
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  1 30  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.118   2.641  -4.369  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.039   1.469  -4.059  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.445   0.327  -3.279  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.184   0.217  -2.835  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.276  -0.930  -2.082  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.539  -1.064  -1.649  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.991  -2.221  -0.911  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.262  -2.382  -0.515  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.762  -3.595   0.217  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.368  -3.265   1.584  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.389  -2.687   2.614  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.247  -3.645   2.963  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.441  -3.203   4.189  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.766  -1.833   4.079  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.202  -1.656   2.903  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.369  -2.654   2.926  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.452  -2.401   1.858  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.410  -3.598   1.805  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.213  -1.092   2.057  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.195  -0.418   0.685  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.594   0.010   0.237  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.173   0.718   0.545  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.437   1.902   1.430  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.267   2.000   2.318  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.609   2.930   1.158  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.788  -1.476  -0.206  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.836  -2.268   0.574  0.00  0.00           O+0
HETATM   28  H   UNK     0       0.262   2.326  -4.975  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.662   3.406  -4.933  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.744   3.106  -3.451  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.426   1.069  -5.005  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.904   1.845  -3.500  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.148  -0.478  -3.064  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.544   1.000  -3.030  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.455  -1.708  -1.869  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.273  -0.290  -1.860  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.252  -2.989  -0.687  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.005  -1.620  -0.744  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.972  -4.347   0.324  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.539  -4.059  -0.402  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.193  -2.553   1.452  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.815  -4.179   1.996  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.956  -2.456   3.524  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.986  -1.736   2.248  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.577  -3.765   2.105  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.663  -4.638   3.174  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.107  -3.187   5.061  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.685  -3.967   4.405  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.222  -1.644   5.013  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.534  -1.053   4.018  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.583  -0.631   2.950  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.343  -1.738   1.957  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.952  -3.655   2.761  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.833  -2.659   3.920  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.872  -4.515   1.536  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.908  -3.756   2.767  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.179  -3.458   1.036  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.772  -0.462   2.833  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.236  -1.287   2.403  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.566   0.431  -0.775  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.039   0.750   0.908  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.267  -0.854   0.188  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.170   1.070  -0.493  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.162   0.351   0.757  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.865   3.628   1.796  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1   31   32                                             
CONECT    3    4    2   33                                                  
CONECT    4    5    3   34                                                  
CONECT    5    6    4   35                                                  
CONECT    6    7    5   36                                                  
CONECT    7    8    6   37                                                  
CONECT    8    9    7   38                                                  
CONECT    9    8   10   39   40                                             
CONECT   10   11    9   41   42                                             
CONECT   11   12   10   43   44                                             
CONECT   12   13   11   45   46                                             
CONECT   13   14   12   47   48                                             
CONECT   14   15   13   49   50                                             
CONECT   15   16   14   51   52                                             
CONECT   16   15   17   53   54                                             
CONECT   17   19   27   16   18                                             
CONECT   18   17   55   56   57                                             
CONECT   19   20   17   58   59                                             
CONECT   20   19   22   26   21                                             
CONECT   21   20   60   61   62                                             
CONECT   22   20   23   63   64                                             
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   65                                                       
CONECT   26   27   20                                                       
CONECT   27   17   26                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   25                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  130    0
END

RDKit          3D

65 65  0  0  0  0  0  0  0  0999 V2000
    1.1182    2.6410   -4.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    1.4686   -4.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.3274   -3.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.2166   -2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759   -0.9296   -2.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5385   -1.0638   -1.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -2.2215   -0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -2.3816   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617   -3.5947    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -3.2650    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889   -2.6868    2.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -3.6448    2.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -3.2028    4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -1.8328    4.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017   -1.6561    2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689   -2.6536    2.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -2.4014    1.8580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4099   -3.5982    1.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.0922    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4182    0.6847 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5938    0.0101    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    0.7182    0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    1.9018    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    1.9996    2.3178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    2.9296    1.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -1.4757   -0.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -2.2679    0.5735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2623    2.3260   -4.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    3.4060   -4.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438    3.1062   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.0687   -5.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.8451   -3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479   -0.4784   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    1.0001   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -1.7084   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.2897   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2519   -2.9894   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0045   -1.6198   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -4.3467    0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5393   -4.0593   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -2.5530    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -4.1788    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -2.4562    3.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859   -1.7361    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -3.7650    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -4.6381    3.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1071   -3.1871    5.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -3.9667    4.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -1.6440    5.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -1.0527    4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -0.6308    2.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -1.7385    1.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518   -3.6550    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -2.6594    3.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -4.5147    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -3.7555    2.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788   -3.4584    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.4615    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -1.2868    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.4311   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0386    0.7496    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -0.8540    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698    1.0699   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    0.3512    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    3.6278    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 16 15  1  0
  8  7  2  0
 20 19  1  0
  7  6  1  0
 15 14  1  0
  6  5  2  0
 19 17  1  0
  5  4  1  0
 14 13  1  0
  4  3  2  0
 17 27  1  0
  3  2  1  0
 13 12  1  0
  2  1  1  0
 27 26  1  0
 20 22  1  1
 12 11  1  0
 22 23  1  0
 26 20  1  0
 23 25  1  0
 11 10  1  0
 23 24  2  0
 17 16  1  1
 20 21  1  0
 10  9  1  0
 17 18  1  0
 19 58  1  0
 19 59  1  0
 16 53  1  0
 16 54  1  0
 15 51  1  0
 15 52  1  0
 14 49  1  0
 14 50  1  0
 13 47  1  0
 13 48  1  0
 12 45  1  0
 12 46  1  0
 11 43  1  0
 11 44  1  0
 10 41  1  0
 10 42  1  0
  9 39  1  0
  9 40  1  0
  8 38  1  0
  7 37  1  0
  6 36  1  0
  5 35  1  0
  4 34  1  0
  3 33  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 22 63  1  0
 22 64  1  0
 25 65  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Plakinate	Generator
Plakinic acid F	MeSH
2-[(3R,5R)-5-[(9E,11E,13E)-Hexadeca-9,11,13-trien-1-yl]-3,5-dimethyl-1,2-dioxolan-3-yl]acetate	Generator

Chemical Formula

C₂₃H₃₈O₄

Average Mass

378.5530 Da

Monoisotopic Mass

378.27701 Da

IUPAC Name

2-[(3R,5R)-5-[(9E,11E,13E)-hexadeca-9,11,13-trien-1-yl]-3,5-dimethyl-1,2-dioxolan-3-yl]acetic acid

Traditional Name

[(3R,5R)-5-[(9E,11E,13E)-hexadeca-9,11,13-trien-1-yl]-3,5-dimethyl-1,2-dioxolan-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]1(OO[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])[H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(2)20-23(3,27-26-22)19-21(24)25/h5-10H,4,11-20H2,1-3H3,(H,24,25)/b6-5+,8-7+,10-9+/t22-,23+/m1/s1

InChI Key

MIXTVNJOFJIRKQ-UGEDBMCTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Plakinastrella	JEOL database	Chen, Y., et al, J. Nat. Prod. 64, 262 (2001)
Plakinastrella sp.	Animalia	KNApSAcK

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	7.22	ALOGPS
logP	6.61	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	113.43 m³·mol⁻¹	ChemAxon
Polarizability	44.36 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00045893

Chemspider ID

8018484

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9842769

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, Y., et al. (2001). Chen, Y., et al, J. Nat. Prod. 64, 262 (2001). J. Nat. Prod..

Showing NP-Card for Plakinic acid F (NP0025506)

MOL for NP0025506 (Plakinic acid F)

3D MOL for NP0025506 (Plakinic acid F)

3D SDF for NP0025506 (Plakinic acid F)

3D-SDF for NP0025506 (Plakinic acid F)

PDB for NP0025506 (Plakinic acid F)

3D PDB for NP0025506 (Plakinic acid F)

SMILES for NP0025506 (Plakinic acid F)

INCHI for NP0025506 (Plakinic acid F)

Structure for NP0025506 (Plakinic acid F)

3D Structure for NP0025506 (Plakinic acid F)