NP-MRD: Showing NP-Card for plakortide S (NP0042195)

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Record Information

Version

1.0

Created at

2021-06-20 23:55:07 UTC

Updated at

2021-06-30 00:17:08 UTC

NP-MRD ID

NP0042195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

plakortide S

Provided By

JEOL Database JEOL Logo

Description

Plakortide S belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. plakortide S is found in Plakinastrella mamillaris. It was first documented in 2003 (PMID: 12762801). Based on a literature review very few articles have been published on Plakortide S.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101553D          

 66 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101553D          

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   -0.0424   -1.2632   -2.0002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5196   -1.6237   -2.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5406   -1.1434   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.2828   -1.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5628    0.7635   -2.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6696    2.2886   -2.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    3.0716   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -0.0177   -3.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8784    0.2772   -4.6619 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6923    1.3754   -5.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    1.8929   -4.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    1.7692   -6.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -1.4150   -2.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.7215   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -3.2997    6.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -3.1529    7.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5845   -2.8446    5.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220   -1.8034    4.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9889   -5.4237    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -3.5305    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -4.9497    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -3.5951   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -4.0669   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -5.3673   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -4.9179   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -3.4455   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -5.0260   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.7350   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -1.3548    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.7080   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.2115   -3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5791   -0.0511   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245   -1.5210   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    0.7170   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.6759   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    0.5028   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    2.5603   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    2.6130   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    2.7504   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    2.9514   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    4.1395   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.1567   -3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194    0.5493   -4.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.6156   -5.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    2.4608   -6.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 17 18  1  0  0  0  0
 13 12  1  1  0  0  0
 21 22  1  0  0  0  0
 13 26  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 13 16  1  0  0  0  0
 22 23  2  0  0  0  0
 12  9  1  0  0  0  0
  9 10  1  0  0  0  0
 26 25  1  0  0  0  0
 10 11  1  0  0  0  0
  9  8  1  0  0  0  0
 13 14  1  0  0  0  0
 25 20  1  0  0  0  0
 14 15  1  0  0  0  0
  8  5  1  0  0  0  0
  3  2  1  0  0  0  0
 20 17  1  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 17 16  1  0  0  0  0
  6  7  1  0  0  0  0
 20 63  1  6  0  0  0
 17 57  1  1  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 12 48  1  0  0  0  0
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 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
  9 42  1  1  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  5 34  1  1  0  0  0
  4 33  1  0  0  0  0
  3 32  1  0  0  0  0
 18 58  1  0  0  0  0
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 19 60  1  0  0  0  0
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 19 62  1  0  0  0  0
 24 66  1  0  0  0  0
 10 43  1  0  0  0  0
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 11 47  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042195

> <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])C([H])([H])[H])C([H])([H])[C@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([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/C22H40O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,17-20H,6-10,13-16H2,1-5H3,(H,23,24)/b12-11+/t17-,18-,19-,20-,22-/m0/s1

> <INCHI_KEY>
MRRHNAZUVJWYGY-OVGYYZRQSA-N

> <FORMULA>
C22H40O4

> <MOLECULAR_WEIGHT>
368.558

> <EXACT_MASS>
368.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
44.31575631033724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,4S,6S)-6-[(2S,4R,5E)-2,4-diethyloct-5-en-1-yl]-4,6-diethyl-1,2-dioxan-3-yl]acetic acid

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
6.809683443

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.500728435012812

> <JCHEM_PKA_STRONGEST_BASIC>
-4.839807614018914

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
106.2884

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4S,6S)-6-[(2S,4R,5E)-2,4-diethyloct-5-en-1-yl]-4,6-diethyl-1,2-dioxan-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 66  0  0  0  0  0  0  0  0999 V2000
    0.7757   -2.8493    6.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -3.2929    5.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -2.8742    4.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -3.7358    3.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656   -3.3133    2.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6502   -3.7347    2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -5.2326    2.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720   -3.8529    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -3.4236   -0.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8422   -4.3516   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -4.4304   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -1.9084   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -1.2632   -2.0002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5196   -1.6237   -2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -1.1434   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.2828   -1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    0.7635   -2.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6696    2.2886   -2.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.0716   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -0.0177   -3.2158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8784    0.2772   -4.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    1.3754   -5.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    1.8929   -4.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    1.7692   -6.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -1.4150   -2.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.7215   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -3.2997    6.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6586   -1.7605    6.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9889   -5.4237    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -3.5305    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -4.9497    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -3.5951   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -4.0669   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540   -5.3673   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244   -4.9179   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293   -3.4455   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -5.0260   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.7350   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -1.3548    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.7080   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.2115   -3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -1.4949   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.0511   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245   -1.5210   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    0.7170   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.6759   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    0.5028   -1.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    2.5603   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    2.6130   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    2.7504   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    2.9514   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    4.1395   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.1567   -3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194    0.5493   -4.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.6156   -5.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    2.4608   -6.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 17 18  1  0
 13 12  1  1
 21 22  1  0
 13 26  1  0
 18 19  1  0
 20 21  1  0
 22 24  1  0
 13 16  1  0
 22 23  2  0
 12  9  1  0
  9 10  1  0
 26 25  1  0
 10 11  1  0
  9  8  1  0
 13 14  1  0
 25 20  1  0
 14 15  1  0
  8  5  1  0
  3  2  1  0
 20 17  1  0
  2  1  1  0
  5  4  1  0
  5  6  1  0
 17 16  1  0
  6  7  1  0
 20 63  1  6
 17 57  1  1
 16 55  1  0
 16 56  1  0
 12 48  1  0
 12 49  1  0
 21 64  1  0
 21 65  1  0
  9 42  1  1
  8 40  1  0
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  5 34  1  1
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 18 58  1  0
 18 59  1  0
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 24 66  1  0
 10 43  1  0
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 11 45  1  0
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 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
  2 30  1  0
  2 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
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       0.776  -2.849   6.886  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.585  -3.293   5.677  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.928  -2.874   4.394  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.489  -3.736   3.463  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.166  -3.313   2.162  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.650  -3.735   2.144  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.911  -5.233   2.042  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.672  -3.853   0.979  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.208  -3.424  -0.440  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.842  -4.352  -1.502  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.363  -4.430  -1.482  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.470  -1.908  -0.674  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.042  -1.263  -2.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.520  -1.624  -2.305  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.541  -1.143  -1.284  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.104   0.283  -1.964  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.563   0.764  -2.101  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.670   2.289  -2.271  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.127   3.072  -1.082  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.294  -0.018  -3.216  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.878   0.277  -4.662  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.692   1.375  -5.282  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.705   1.893  -4.846  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.184   1.769  -6.468  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.111  -1.415  -2.930  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.697  -1.722  -3.148  0.00  0.00           O+0
HETATM   27  H   UNK     0      -0.223  -3.300   6.880  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.278  -3.153   7.810  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.659  -1.761   6.907  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.721  -4.380   5.714  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.584  -2.845   5.723  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.822  -1.803   4.232  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.607  -4.805   3.630  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.150  -2.217   2.122  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.140  -3.360   3.053  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.159  -3.240   1.311  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.537  -5.643   1.100  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.452  -5.782   2.869  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.989  -5.424   2.076  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.714  -3.531   1.118  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.692  -4.950   1.032  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.872  -3.595  -0.500  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.507  -4.067  -2.503  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.454  -5.367  -1.348  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.724  -4.918  -0.572  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.829  -3.446  -1.548  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.715  -5.026  -2.331  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.547  -1.735  -0.568  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.005  -1.355   0.150  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.619  -2.708  -2.435  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.793  -1.212  -3.287  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.539  -1.495  -1.563  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.579  -0.051  -1.239  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.325  -1.521  -0.282  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.472   0.717  -2.791  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.333   0.676  -1.039  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.064   0.503  -1.157  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.724   2.560  -2.399  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.139   2.613  -3.173  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.601   2.750  -0.149  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.044   2.951  -0.982  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.329   4.139  -1.214  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.370   0.157  -3.099  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.819   0.549  -4.717  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.026  -0.616  -5.282  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.805   2.461  -6.780  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1   30   31                                             
CONECT    3    4    2   32                                                  
CONECT    4    3    5   33                                                  
CONECT    5    8    4    6   34                                             
CONECT    6    5    7   35   36                                             
CONECT    7    6   37   38   39                                             
CONECT    8    9    5   40   41                                             
CONECT    9   12   10    8   42                                             
CONECT   10    9   11   43   44                                             
CONECT   11   10   45   46   47                                             
CONECT   12   13    9   48   49                                             
CONECT   13   12   26   16   14                                             
CONECT   14   13   15   50   51                                             
CONECT   15   14   52   53   54                                             
CONECT   16   13   17   55   56                                             
CONECT   17   18   20   16   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   18   60   61   62                                             
CONECT   20   21   25   17   63                                             
CONECT   21   22   20   64   65                                             
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   66                                                       
CONECT   25   26   20                                                       
CONECT   26   13   25                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    2                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   24                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  132    0
END

RDKit          3D

66 66  0  0  0  0  0  0  0  0999 V2000
    0.7757   -2.8493    6.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -3.2929    5.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2076   -3.4236   -0.4402 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8422   -4.3516   -1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -4.4304   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -1.9084   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0424   -1.2632   -2.0002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5196   -1.6237   -2.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -1.1434   -1.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.2828   -1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8784    0.2772   -4.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    1.3754   -5.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051    1.8929   -4.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6974   -1.7215   -3.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1396   -3.3604    3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -3.2396    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -5.6425    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -5.7817    2.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889   -5.4237    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7136   -3.5305    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -4.9497    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5468   -1.7350   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -1.3548    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194   -2.7080   -2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925   -1.2115   -3.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -1.4949   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791   -0.0511   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6009    2.7504   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    2.9514   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    4.1395   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.1567   -3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194    0.5493   -4.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.6156   -5.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    2.4608   -6.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 17 18  1  0
 13 12  1  1
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  2 30  1  0
  2 31  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₄₀O₄

Average Mass

368.5580 Da

Monoisotopic Mass

368.29266 Da

IUPAC Name

2-[(3S,4S,6S)-6-[(2S,4R,5E)-2,4-diethyloct-5-en-1-yl]-4,6-diethyl-1,2-dioxan-3-yl]acetic acid

Traditional Name

[(3S,4S,6S)-6-[(2S,4R,5E)-2,4-diethyloct-5-en-1-yl]-4,6-diethyl-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])C([H])([H])[H])C([H])([H])[C@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([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/C22H40O4/c1-6-11-12-17(7-2)13-18(8-3)15-22(10-5)16-19(9-4)20(25-26-22)14-21(23)24/h11-12,17-20H,6-10,13-16H2,1-5H3,(H,23,24)/b12-11+/t17-,18-,19-,20-,22-/m0/s1

InChI Key

MRRHNAZUVJWYGY-OVGYYZRQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Plakinastrella mamillaris	JEOL database	Festa, C., et al, Tetrahedron 69, 3706 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Ortho-dioxane
Dialkyl peroxide
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.4	ALOGPS
logP	6.81	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.5	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	106.29 m³·mol⁻¹	ChemAxon
Polarizability	44.32 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

Not Available

Chemspider ID

29215617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71658056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

del Sol Jimenez M, Garzon SP, Rodriguez AD: Plakortides M and N, bioactive polyketide endoperoxides from the Caribbean marine sponge Plakortis halichondrioides. J Nat Prod. 2003 May;66(5):655-61. doi: 10.1021/np030021h. [PubMed:12762801 ]
Festa, C., et al. (2013). Festa, C., et al, Tetrahedron 69, 3706 (2013). Tetrahedron.

Showing NP-Card for plakortide S (NP0042195)

MOL for NP0042195 (plakortide S)

3D MOL for NP0042195 (plakortide S)

3D SDF for NP0042195 (plakortide S)

3D-SDF for NP0042195 (plakortide S)

PDB for NP0042195 (plakortide S)

3D PDB for NP0042195 (plakortide S)

SMILES for NP0042195 (plakortide S)

INCHI for NP0042195 (plakortide S)

Structure for NP0042195 (plakortide S)

3D Structure for NP0042195 (plakortide S)