NP-MRD: Showing NP-Card for plakortide Q (NP0028848)

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Record Information

Version

2.0

Created at

2021-06-19 20:37:29 UTC

Updated at

2021-06-29 23:55:52 UTC

NP-MRD ID

NP0028848

Secondary Accession Numbers

None

Natural Product Identification

Common Name

plakortide Q

Provided By

JEOL Database JEOL Logo

Description

plakortide Q is found in Plakortis zyggompha. plakortide Q was first documented in 2005 (Berrue, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122373D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122373D          

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   -2.5287   -0.0108   -3.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    3.5108   -1.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8871    4.1377   -2.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0670    4.5380   -3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    4.5875   -4.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    4.8831   -4.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    3.8457   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.3038    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -2.8757   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -1.5107   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -3.0812   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -4.1035    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -2.6748    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -2.7995    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -2.9717    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0712   -0.4947    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -0.7981    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -2.0433    4.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.5349    5.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    0.4181    5.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -1.1774    4.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -0.9867    6.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    1.4882    4.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    1.5175    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    1.3615    3.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    3.7190    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    3.7322    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    3.5076    4.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    0.2520    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    1.6654    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    2.0618    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    2.2211    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -0.2772    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -0.3953    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    0.1326    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    1.3314   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    0.1930   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    1.7244   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.0356   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.6413   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.2394   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.2823   -4.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.6436   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    3.9632   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    5.0483   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    3.4497   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    5.1434   -5.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
 12 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 19  1  0  0  0  0
 19 16  1  0  0  0  0
  9 11  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 12  1  0  0  0  0
 21 22  2  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  1  2  1  0  0  0  0
 12 13  1  1  0  0  0
  8  9  1  0  0  0  0
 13 14  1  0  0  0  0
 12 11  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  6  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  1  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 19 62  1  6  0  0  0
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 23 65  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028848

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h16-19H,6-15H2,1-5H3,(H,22,23)/t16-,17-,18+,19+,21-/m1/s1

> <INCHI_KEY>
PNXRNGKSFMKWQG-XLIFZOOWSA-N

> <FORMULA>
C21H40O4

> <MOLECULAR_WEIGHT>
356.547

> <EXACT_MASS>
356.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
42.67275072127351

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,4S,6R)-4,6-diethyl-6-[(2R,4R)-4-ethyl-2-methyloctyl]-1,2-dioxan-3-yl]acetic acid

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
6.727036434666668

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.629973175013024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.83980699988774

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
100.57079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4S,6R)-4,6-diethyl-6-[(2R,4R)-4-ethyl-2-methyloctyl]-1,2-dioxan-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 65  0  0  0  0  0  0  0  0999 V2000
    2.5165   -2.5904   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -3.0078    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -2.4872    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.9651    2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869   -0.4297    3.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0759   -0.9592    4.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.6536    5.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    1.1216    3.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.7422    2.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3098    3.2610    3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    1.3450    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.8922    0.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5502    1.6485    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.1922    1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    1.2618   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    1.9725   -1.6144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1952    1.4676   -3.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.0108   -3.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    3.5108   -1.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8871    4.1377   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    4.5380   -3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    4.5875   -4.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    4.8831   -4.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    3.8457   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.3038    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -2.8757   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -1.5107   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -3.0812   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -4.1035    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -2.6748    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -2.7995    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -2.9717    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.6618    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -0.4947    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -0.7981    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -2.0433    4.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.5349    5.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    0.4181    5.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -1.1774    4.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -0.9867    6.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    1.4882    4.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    1.5175    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    1.3615    3.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    3.7190    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    3.7322    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    3.5076    4.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    0.2520    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    1.6654    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    2.0618    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    2.2211    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -0.2772    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -0.3953    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    0.1326    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    1.3314   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    0.1930   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    1.7244   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.0356   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.6413   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.2394   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.2823   -4.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.6436   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    3.9632   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    5.0483   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    3.4497   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    5.1434   -5.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 15 16  1  0
 12 25  1  0
 25 24  1  0
 24 19  1  0
 19 16  1  0
  9 11  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 16 17  1  0
 17 18  1  0
 15 12  1  0
 21 22  2  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  1  2  1  0
 12 13  1  1
  8  9  1  0
 13 14  1  0
 12 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  6
  8 41  1  0
  8 42  1  0
  9 43  1  1
 11 47  1  0
 11 48  1  0
 17 57  1  0
 17 58  1  0
 15 54  1  0
 15 55  1  0
 19 62  1  6
 16 56  1  1
 20 63  1  0
 20 64  1  0
 23 65  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  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       2.517  -2.590  -0.368  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.119  -3.008   0.965  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.344  -2.487   2.178  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.423  -0.965   2.338  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.587  -0.430   3.526  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.076  -0.959   4.895  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.531  -0.654   5.228  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.552   1.122   3.516  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.248   1.742   2.943  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.310   3.261   3.146  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.012   1.345   1.464  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.256   1.892   0.747  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.550   1.649   1.568  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.858   0.192   1.892  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.302   1.262  -0.671  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.294   1.972  -1.614  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.195   1.468  -3.064  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.529  -0.011  -3.216  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.152   3.511  -1.502  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.887   4.138  -2.101  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.067   4.538  -3.537  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.104   4.588  -4.174  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.102   4.883  -4.112  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.242   3.846  -0.105  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.046   3.304   0.543  0.00  0.00           O+0
HETATM   26  H   UNK     0       1.462  -2.876  -0.430  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.593  -1.511  -0.525  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.048  -3.081  -1.190  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.134  -4.104   1.009  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.162  -2.675   1.016  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.295  -2.800   2.105  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.760  -2.972   3.069  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.471  -0.662   2.443  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.071  -0.495   1.416  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.559  -0.798   3.413  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.923  -2.043   4.949  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.441  -0.535   5.684  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.742   0.418   5.172  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.214  -1.177   4.554  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.757  -0.987   6.246  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.654   1.488   4.546  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.419   1.518   2.971  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.582   1.361   3.550  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.056   3.719   2.487  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.658   3.732   2.957  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.578   3.508   4.179  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.024   0.252   1.400  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.896   1.665   0.895  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.420   2.062   1.044  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.504   2.221   2.502  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.057  -0.277   2.470  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.023  -0.395   0.985  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.773   0.133   2.491  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.304   1.331  -1.123  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.530   0.193  -0.604  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.301   1.724  -1.250  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.895   2.036  -3.688  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.190   1.641  -3.465  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.510  -0.239  -2.789  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.550  -0.282  -4.277  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.781  -0.644  -2.730  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.040   3.963  -1.959  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.625   5.048  -1.549  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.039   3.450  -2.031  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.144   5.143  -5.025  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1   29   30                                             
CONECT    3    4    2   31   32                                             
CONECT    4    3    5   33   34                                             
CONECT    5    4    6    8   35                                             
CONECT    6    5    7   36   37                                             
CONECT    7    6   38   39   40                                             
CONECT    8    5    9   41   42                                             
CONECT    9   11   10    8   43                                             
CONECT   10    9   44   45   46                                             
CONECT   11    9   12   47   48                                             
CONECT   12   25   15   13   11                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   51   52   53                                             
CONECT   15   16   12   54   55                                             
CONECT   16   15   19   17   56                                             
CONECT   17   16   18   57   58                                             
CONECT   18   17   59   60   61                                             
CONECT   19   24   16   20   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   65                                                       
CONECT   24   25   19                                                       
CONECT   25   12   24                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   23                                                            
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
    2.5165   -2.5904   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -3.0078    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -2.4872    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -0.9651    2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869   -0.4297    3.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0759   -0.9592    4.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.6536    5.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    1.1216    3.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    1.7422    2.9428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3098    3.2610    3.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    1.3450    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564    1.8922    0.7465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5502    1.6485    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577    0.1922    1.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    1.2618   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937    1.9725   -1.6144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1952    1.4676   -3.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287   -0.0108   -3.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    3.5108   -1.5020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8871    4.1377   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    4.5380   -3.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    4.5875   -4.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    4.8831   -4.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    3.8457   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.3038    0.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -2.8757   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -1.5107   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -3.0812   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341   -4.1035    1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -2.6748    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -2.7995    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -2.9717    3.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -0.6618    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -0.4947    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -0.7981    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -2.0433    4.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.5349    5.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7421    0.4181    5.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -1.1774    4.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7566   -0.9867    6.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    1.4882    4.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    1.5175    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    1.3615    3.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    3.7190    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    3.7322    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    3.5076    4.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    0.2520    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    1.6654    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201    2.0618    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    2.2211    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -0.2772    2.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -0.3953    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    0.1326    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036    1.3314   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    0.1930   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    1.7244   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    2.0356   -3.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.6413   -3.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.2394   -2.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.2823   -4.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.6436   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    3.9632   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    5.0483   -1.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    3.4497   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    5.1434   -5.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 15 16  1  0
 12 25  1  0
 25 24  1  0
 24 19  1  0
 19 16  1  0
  9 11  1  0
 19 20  1  0
 20 21  1  0
 21 23  1  0
 16 17  1  0
 17 18  1  0
 15 12  1  0
 21 22  2  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  1  2  1  0
 12 13  1  1
  8  9  1  0
 13 14  1  0
 12 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  6
  8 41  1  0
  8 42  1  0
  9 43  1  1
 11 47  1  0
 11 48  1  0
 17 57  1  0
 17 58  1  0
 15 54  1  0
 15 55  1  0
 19 62  1  6
 16 56  1  1
 20 63  1  0
 20 64  1  0
 23 65  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₄₀O₄

Average Mass

356.5470 Da

Monoisotopic Mass

356.29266 Da

IUPAC Name

2-[(3S,4S,6R)-4,6-diethyl-6-[(2R,4R)-4-ethyl-2-methyloctyl]-1,2-dioxan-3-yl]acetic acid

Traditional Name

[(3S,4S,6R)-4,6-diethyl-6-[(2R,4R)-4-ethyl-2-methyloctyl]-1,2-dioxan-3-yl]acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H40O4/c1-6-10-11-17(7-2)12-16(5)14-21(9-4)15-18(8-3)19(24-25-21)13-20(22)23/h16-19H,6-15H2,1-5H3,(H,22,23)/t16-,17-,18+,19+,21-/m1/s1

InChI Key

PNXRNGKSFMKWQG-XLIFZOOWSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Plakortis zyggompha	JEOL database	Berrue, F., et al, Tetrahedron 61, 11843 (2005)

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	6.1	ALOGPS
logP	6.73	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.63	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	12	ChemAxon
Refractivity	100.57 m³·mol⁻¹	ChemAxon
Polarizability	42.67 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

Berrue, F., et al. (2005). Berrue, F., et al, Tetrahedron 61, 11843 (2005). Tetrahedron.

Showing NP-Card for plakortide Q (NP0028848)

MOL for NP0028848 (plakortide Q)

3D MOL for NP0028848 (plakortide Q)

3D SDF for NP0028848 (plakortide Q)

3D-SDF for NP0028848 (plakortide Q)

PDB for NP0028848 (plakortide Q)

3D PDB for NP0028848 (plakortide Q)

SMILES for NP0028848 (plakortide Q)

INCHI for NP0028848 (plakortide Q)

Structure for NP0028848 (plakortide Q)

3D Structure for NP0028848 (plakortide Q)