NP-MRD: Showing NP-Card for lehualide J (NP0040372)

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Record Information

Version

2.0

Created at

2021-06-20 22:33:20 UTC

Updated at

2021-06-30 00:14:14 UTC

NP-MRD ID

NP0040372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lehualide J

Provided By

JEOL Database JEOL Logo

Description

lehualide J is found in Plakortis sp. lehualide J was first documented in 2011 (Barber, J. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100333D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100333D          

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    0.4474   -3.7349   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -3.7008   -4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -4.7633   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -3.4277   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -1.9433   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -3.4200   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -2.8926   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -4.3154   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -2.8887    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.4348    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.2413    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -3.6875    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -0.8045    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -2.2733    3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -0.9635    6.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.5363    6.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -0.0399    5.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -1.0890    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -0.1195    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -0.5988    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
 12 11  1  0  0  0  0
 15 14  1  0  0  0  0
 11 10  1  0  0  0  0
 20 21  1  0  0  0  0
  6  4  2  0  0  0  0
  4  3  1  0  0  0  0
  3 23  2  0  0  0  0
 23 21  1  0  0  0  0
 10  9  1  0  0  0  0
 21 22  2  0  0  0  0
 14 13  1  0  0  0  0
 23 24  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
 16 15  1  0  0  0  0
  4  5  1  0  0  0  0
  8  7  1  0  0  0  0
 24 25  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
 20  6  1  0  0  0  0
 17 18  1  0  0  0  0
 13 12  1  0  0  0  0
 17 19  2  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  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
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])OC1=C(OC([H])([H])[H])C(=C(OC1=O)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])([H])C([H])([H])[S@@](=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O5S/c1-15-16(24-19(20)18(23-3)17(15)22-2)13-11-9-7-5-6-8-10-12-14-25(4)21/h5-14H2,1-4H3/t25-/m0/s1

> <INCHI_KEY>
CNSMFTLWDBUIIS-VWLOTQADSA-N

> <FORMULA>
C19H32O5S

> <MOLECULAR_WEIGHT>
372.52

> <EXACT_MASS>
372.197045304

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.866418727743806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{10-[(S)-methanesulfinyl]decyl}-3,4-dimethoxy-5-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
2.676567089333335

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.683445564189974

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
105.25569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{10-[(S)-methanesulfinyl]decyl}-3,4-dimethoxy-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 57  0  0  0  0  0  0  0  0999 V2000
    2.2665    2.0481    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    1.8328    0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    1.1993   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    1.0177   -1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    1.5361   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    0.3804   -3.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    0.0638   -4.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -1.4122   -4.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -1.7625   -3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6560   -3.6727   -2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -3.0183   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -3.2427   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7059   -2.6277    1.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -1.8683    3.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309   -2.0233    4.1497 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.5611   -1.0406    5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -1.2244    3.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -0.0714   -3.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    0.1130   -1.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.2443   -2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.7520   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    0.9366    0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -0.2928    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.5400    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.1004    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    2.7208    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    2.6224   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    1.3313   -2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    1.0704   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    0.7072   -4.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    0.2869   -5.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -1.6327   -5.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -2.0501   -4.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.3537   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -1.2897   -3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -3.7349   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -3.7008   -4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -4.7633   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -3.4277   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -1.9433   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -3.4200   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -2.8926   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -4.3154   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -2.8887    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.4348    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.2413    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -3.6875    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -0.8045    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -2.2733    3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -0.9635    6.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.5363    6.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -0.0399    5.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -1.0890    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -0.1195    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -0.5988    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 12 11  1  0
 15 14  1  0
 11 10  1  0
 20 21  1  0
  6  4  2  0
  4  3  1  0
  3 23  2  0
 23 21  1  0
 10  9  1  0
 21 22  2  0
 14 13  1  0
 23 24  1  0
  9  8  1  0
  3  2  1  0
 16 15  1  0
  4  5  1  0
  8  7  1  0
 24 25  1  0
  7  6  1  0
  2  1  1  0
 20  6  1  0
 17 18  1  0
 13 12  1  0
 17 19  2  0
 16 50  1  0
 16 51  1  0
 15 48  1  0
 15 49  1  0
 14 46  1  0
 14 47  1  0
 13 44  1  0
 13 45  1  0
 12 42  1  0
 12 43  1  0
 11 40  1  0
 11 41  1  0
 10 38  1  0
 10 39  1  0
  9 36  1  0
  9 37  1  0
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 18 52  1  0
 18 53  1  0
 18 54  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       2.267   2.048   1.488  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.651   1.833   0.226  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.336   1.199  -0.792  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.498   1.018  -1.979  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.083   1.536  -1.899  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.009   0.380  -3.048  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.310   0.064  -4.351  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.901  -1.412  -4.447  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.266  -1.763  -3.518  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.466  -3.275  -3.404  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.656  -3.673  -2.523  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.719  -3.018  -1.138  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.469  -3.243  -0.283  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.577  -2.497   1.049  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.706  -2.628   1.871  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.590  -1.868   3.188  0.00  0.00           C+0
HETATM   17  S   UNK     0       2.131  -2.023   4.150  0.00  0.00           S+0
HETATM   18  C   UNK     0       1.561  -1.041   5.559  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.187  -1.224   3.444  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.348  -0.071  -3.051  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.185   0.113  -1.992  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.359  -0.244  -2.055  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.613   0.752  -0.769  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.439   0.937   0.332  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.948  -0.293   0.852  0.00  0.00           C+0
HETATM   26  H   UNK     0       1.532   2.540   2.133  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.533   1.100   1.964  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.125   2.721   1.400  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.080   2.622  -1.756  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.510   1.331  -2.793  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.451   1.070  -1.062  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.444   0.707  -4.528  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.006   0.287  -5.170  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.608  -1.633  -5.481  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.765  -2.050  -4.224  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.074  -1.354  -2.524  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.183  -1.290  -3.889  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.447  -3.735  -3.008  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.616  -3.701  -4.404  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.650  -4.763  -2.404  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.583  -3.428  -3.056  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.904  -1.943  -1.251  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.591  -3.420  -0.607  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.425  -2.893  -0.810  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.335  -4.315  -0.100  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.427  -2.889   1.622  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.777  -1.435   0.859  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.553  -2.241   1.290  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.913  -3.688   2.066  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.404  -0.805   3.007  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.227  -2.273   3.792  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.377  -0.964   6.281  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.708  -1.536   6.028  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.277  -0.040   5.225  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.196  -1.089   0.828  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.231  -0.120   1.895  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.849  -0.599   0.314  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    4   23    2                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4   29   30   31                                             
CONECT    6    4    7   20                                                  
CONECT    7    8    6   32   33                                             
CONECT    8    9    7   34   35                                             
CONECT    9   10    8   36   37                                             
CONECT   10   11    9   38   39                                             
CONECT   11   12   10   40   41                                             
CONECT   12   11   13   42   43                                             
CONECT   13   14   12   44   45                                             
CONECT   14   15   13   46   47                                             
CONECT   15   14   16   48   49                                             
CONECT   16   17   15   50   51                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   52   53   54                                             
CONECT   19   17                                                            
CONECT   20   21    6                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23    3   21   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   55   56   57                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

RDKit          3D

57 57  0  0  0  0  0  0  0  0999 V2000
    2.2665    2.0481    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    1.8328    0.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4978    1.0177   -1.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0827    1.5361   -1.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    0.3804   -3.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9005   -1.4122   -4.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6560   -3.6727   -2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -3.0183   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687   -3.2427   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3483   -0.0714   -3.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    0.1130   -1.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.2443   -2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    0.7520   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    0.9366    0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478   -0.2928    0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.5400    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.1004    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    2.7208    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    2.6224   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    1.3313   -2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    1.0704   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    0.7072   -4.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    0.2869   -5.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -1.6327   -5.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -2.0501   -4.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738   -1.3537   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -1.2897   -3.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -3.7349   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -3.7008   -4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -4.7633   -2.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -3.4277   -3.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037   -1.9433   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910   -3.4200   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -2.8926   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3353   -4.3154   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -2.8887    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.4348    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.2413    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -3.6875    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039   -0.8045    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -2.2733    3.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -0.9635    6.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.5363    6.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -0.0399    5.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -1.0890    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -0.1195    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488   -0.5988    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 12 11  1  0
 15 14  1  0
 11 10  1  0
 20 21  1  0
  6  4  2  0
  4  3  1  0
  3 23  2  0
 23 21  1  0
 10  9  1  0
 21 22  2  0
 14 13  1  0
 23 24  1  0
  9  8  1  0
  3  2  1  0
 16 15  1  0
  4  5  1  0
  8  7  1  0
 24 25  1  0
  7  6  1  0
  2  1  1  0
 20  6  1  0
 17 18  1  0
 13 12  1  0
 17 19  2  0
 16 50  1  0
 16 51  1  0
 15 48  1  0
 15 49  1  0
 14 46  1  0
 14 47  1  0
 13 44  1  0
 13 45  1  0
 12 42  1  0
 12 43  1  0
 11 40  1  0
 11 41  1  0
 10 38  1  0
 10 39  1  0
  9 36  1  0
  9 37  1  0
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₂O₅S

Average Mass

372.5200 Da

Monoisotopic Mass

372.19705 Da

IUPAC Name

6-{10-[(S)-methanesulfinyl]decyl}-3,4-dimethoxy-5-methyl-2H-pyran-2-one

Traditional Name

6-{10-[(S)-methanesulfinyl]decyl}-3,4-dimethoxy-5-methylpyran-2-one

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])OC1=C(OC([H])([H])[H])C(=C(OC1=O)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])([H])C([H])([H])[S@@](=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H32O5S/c1-15-16(24-19(20)18(23-3)17(15)22-2)13-11-9-7-5-6-8-10-12-14-25(4)21/h5-14H2,1-4H3/t25-/m0/s1

InChI Key

CNSMFTLWDBUIIS-VWLOTQADSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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 sp.	JEOL database	Barber, J. M., et al, J. Nat. Prod. 74, 809 (2011)

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	3.85	ALOGPS
logP	2.68	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	105.26 m³·mol⁻¹	ChemAxon
Polarizability	40.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Barber, J. M., et al. (2011). Barber, J. M., et al, J. Nat. Prod. 74, 809 (2011). J. Nat. Prod..

Showing NP-Card for lehualide J (NP0040372)

MOL for NP0040372 (lehualide J)

3D MOL for NP0040372 (lehualide J)

3D SDF for NP0040372 (lehualide J)

3D-SDF for NP0040372 (lehualide J)

PDB for NP0040372 (lehualide J)

3D PDB for NP0040372 (lehualide J)

SMILES for NP0040372 (lehualide J)

INCHI for NP0040372 (lehualide J)

Structure for NP0040372 (lehualide J)

3D Structure for NP0040372 (lehualide J)