NP-MRD: Showing NP-Card for hippolide D (NP0036015)

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Record Information

Version

2.0

Created at

2021-06-20 19:18:05 UTC

Updated at

2021-06-30 00:07:26 UTC

NP-MRD ID

NP0036015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hippolide D

Provided By

JEOL Database JEOL Logo

Description

Hippolide D belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. hippolide D is found in Hippospongia lachne. hippolide D was first documented in 2011 (Piao, S. -J., et al.). Based on a literature review very few articles have been published on Hippolide D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121183D          

 66 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121183D          

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    2.7551    1.1680    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    0.6763    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -0.4005    1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.3553    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    3.0602   -0.2454 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1655    2.9928   -1.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7924    1.6676   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    3.9368   -2.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3627    3.4419   -1.8939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7986    2.8603   -3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8528    4.6226   -4.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8099   -2.6550   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.9028    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    0.4079    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    0.5174    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -3.1410    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -2.5707    3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -0.9447    3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -3.5272    3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.5228    4.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -3.4870    3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -2.0391    3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.7566    4.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    0.0383    2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0153    0.0628    3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    0.4786    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -0.7784    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    1.3439    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    2.9110   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    2.6523    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    4.1074    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    3.2434   -2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.0475   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    4.9419   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.6958   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    4.2749   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 26 28  1  0  0  0  0
 15 16  1  0  0  0  0
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 20 17  2  0  0  0  0
 28 29  1  0  0  0  0
  5  6  1  0  0  0  0
 29 24  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 21  1  0  0  0  0
  7  9  2  0  0  0  0
 12 13  1  0  0  0  0
 26 27  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  5  4  1  0  0  0  0
 24 25  1  0  0  0  0
  4  2  2  3  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
 29 30  2  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
 18 19  2  0  0  0  0
 12 14  2  0  0  0  0
 18 58  1  0  0  0  0
 24 64  1  1  0  0  0
 22 62  1  6  0  0  0
 22 24  1  0  0  0  0
 25 65  1  0  0  0  0
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  5 38  1  0  0  0  0
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  8 42  1  0  0  0  0
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  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036015

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O5/c1-18(2)8-5-9-19(3)10-6-11-20(4)12-7-13-21(17-26)14-15-23(27)22-16-24(28)30-25(22)29/h8,10,12,14,17,22-23,27H,5-7,9,11,13,15-16H2,1-4H3/b19-10+,20-12+,21-14+/t22-,23+/m0/s1

> <INCHI_KEY>
VMRVXHUEJXPHNA-IPXRHAJHSA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.558

> <EXACT_MASS>
416.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.99314982863365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,5E,9E)-2-[(3R)-3-[(3S)-2,5-dioxooxolan-3-yl]-3-hydroxypropylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
4.719797701000001

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.61314601181543

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9680099344319295

> <JCHEM_POLAR_SURFACE_AREA>
80.66999999999999

> <JCHEM_REFRACTIVITY>
122.42379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5E,9E)-2-[(3R)-3-[(3S)-2,5-dioxooxolan-3-yl]-3-hydroxypropylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 66  0  0  0  0  0  0  0  0999 V2000
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  3 36  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.971  -2.652  -1.620  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.761  -1.933  -2.159  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.853  -1.569  -3.615  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.285  -1.654  -1.357  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.577  -0.973  -1.739  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.805  -1.565  -1.024  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.904  -1.197   0.451  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.290   0.231   0.724  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.679  -2.131   1.399  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.704  -1.971   2.898  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.418  -2.486   3.575  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.110  -1.730   3.363  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.105  -2.538   3.752  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.042  -0.477   2.870  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.191   0.349   2.617  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.606   0.256   1.147  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.755   1.168   0.803  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.120   0.676   1.152  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.317  -0.401   1.700  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.672   2.355   0.172  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.404   3.060  -0.245  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.165   2.993  -1.766  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.792   1.668  -2.140  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.036   3.937  -2.192  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.363   3.442  -1.894  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.799   2.860  -3.196  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.775   2.145  -3.352  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.016   3.325  -4.197  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.023   4.024  -3.685  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.853   4.623  -4.353  0.00  0.00           O+0
HETATM   31  H   UNK     0       1.854  -2.932  -0.568  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.857  -2.014  -1.698  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.150  -3.570  -2.188  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.842  -2.474  -4.231  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.788  -1.032  -3.809  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.042  -0.920  -3.952  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.216  -1.943  -0.308  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.755  -1.065  -2.815  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.489   0.095  -1.517  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.712  -1.206  -1.526  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.810  -2.655  -1.153  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.458   0.903   0.493  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.584   0.408   1.761  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.147   0.517   0.105  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.433  -3.141   1.069  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.544  -2.571   3.272  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.905  -0.945   3.216  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.270  -3.527   3.256  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.599  -2.523   4.658  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.117  -3.487   3.206  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.052  -2.039   3.535  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.081  -2.757   4.825  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.962   0.038   2.608  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.957   1.391   2.875  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.015   0.063   3.277  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.744   0.479   0.508  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.880  -0.778   0.904  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.957   1.344   0.885  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.583   2.911  -0.052  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.542   2.652   0.293  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.497   4.107   0.068  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.089   3.243  -2.302  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.488   1.048  -1.850  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.181   4.942  -1.780  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.402   2.696  -1.097  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.030   4.275  -1.650  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   34   35   36                                             
CONECT    4    5    2   37                                                  
CONECT    5    6    4   38   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7    6    9    8                                                  
CONECT    8    7   42   43   44                                             
CONECT    9    7   10   45                                                  
CONECT   10    9   11   46   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   13   11   14                                                  
CONECT   13   12   50   51   52                                             
CONECT   14   15   12   53                                                  
CONECT   15   14   16   54   55                                             
CONECT   16   15   17   56   57                                             
CONECT   17   16   20   18                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18                                                            
CONECT   20   17   21   59                                                  
CONECT   21   20   22   60   61                                             
CONECT   22   23   21   62   24                                             
CONECT   23   22   63                                                       
CONECT   24   29   25   64   22                                             
CONECT   25   24   26   65   66                                             
CONECT   26   28   27   25                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
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
    1.9707   -2.6519   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -1.9329   -2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -1.5692   -3.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -1.6542   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -0.9730   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -1.5645   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -1.1974    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    0.2312    0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6794   -2.1307    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.9708    2.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -2.4861    3.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -1.7305    3.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053   -2.5377    3.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -0.4773    2.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    0.3494    2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    0.2563    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    1.1680    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    0.6763    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -0.4005    1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    2.3553    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    3.0602   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.9928   -1.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7924    1.6676   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355    3.9368   -2.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3627    3.4419   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    2.8603   -3.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    2.1448   -3.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    3.3253   -4.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    4.0243   -3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    4.6226   -4.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -2.9324   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8569   -2.0136   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -3.5701   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418   -2.4742   -4.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -1.0317   -3.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -0.9199   -3.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -1.9426   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549   -1.0655   -2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893    0.0954   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124   -1.2056   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099   -2.6550   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.9028    0.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    0.4079    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    0.5174    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333   -3.1410    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -2.5707    3.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -0.9447    3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -3.5272    3.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -2.5228    4.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -3.4870    3.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -2.0391    3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -2.7566    4.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    0.0383    2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    1.3905    2.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153    0.0628    3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435    0.4786    0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -0.7784    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    1.3439    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    2.9110   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5420    2.6523    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    4.1074    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    3.2434   -2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.0475   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813    4.9419   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.6958   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302    4.2749   -1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 26 28  1  0
 15 16  1  0
 16 17  1  0
 20 17  2  0
 28 29  1  0
  5  6  1  0
 29 24  1  0
  6  7  1  0
 20 21  1  0
 22 23  1  0
 22 21  1  0
  7  9  2  0
 12 13  1  0
 26 27  2  0
  7  8  1  0
  9 10  1  0
  5  4  1  0
 24 25  1  0
  4  2  2  3
 10 11  1  0
  2  1  1  0
 29 30  2  0
  2  3  1  0
 11 12  1  0
 17 18  1  0
 25 26  1  0
 18 19  2  0
 12 14  2  0
 18 58  1  0
 24 64  1  1
 22 62  1  6
 22 24  1  0
 25 65  1  0
 25 66  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
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 15 55  1  0
 16 56  1  0
 16 57  1  0
 20 59  1  0
 23 63  1  0
 21 60  1  0
 21 61  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  4 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₅

Average Mass

416.5580 Da

Monoisotopic Mass

416.25627 Da

IUPAC Name

(2E,5E,9E)-2-[(3R)-3-[(3S)-2,5-dioxooxolan-3-yl]-3-hydroxypropylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal

Traditional Name

(2E,5E,9E)-2-[(3R)-3-[(3S)-2,5-dioxooxolan-3-yl]-3-hydroxypropylidene]-6,10,14-trimethylpentadeca-5,9,13-trienal

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H36O5/c1-18(2)8-5-9-19(3)10-6-11-20(4)12-7-13-21(17-26)14-15-23(27)22-16-24(28)30-25(22)29/h8,10,12,14,17,22-23,27H,5-7,9,11,13,15-16H2,1-4H3/b19-10+,20-12+,21-14+/t22-,23+/m0/s1

InChI Key

VMRVXHUEJXPHNA-IPXRHAJHSA-N

Experimental Spectra

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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hippospongia lachne	JEOL database	Piao, S. -J., et al, J. Nat. Prod. 74, 1248 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Long chain fatty alcohol
Fatty alcohol
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated aldehyde
Carboxylic acid anhydride
Enal
Tetrahydrofuran
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

diterpenoid (CHEBI:67735 )

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	5.26	ALOGPS
logP	4.72	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	14.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	122.42 m³·mol⁻¹	ChemAxon
Polarizability	45.99 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27025530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355991

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Piao, S. -J., et al. (2011). Piao, S. -J., et al, J. Nat. Prod. 74, 1248 (2011). J. Nat. Prod..

Showing NP-Card for hippolide D (NP0036015)

MOL for NP0036015 (hippolide D)

3D MOL for NP0036015 (hippolide D)

3D SDF for NP0036015 (hippolide D)

3D-SDF for NP0036015 (hippolide D)

PDB for NP0036015 (hippolide D)

3D PDB for NP0036015 (hippolide D)

SMILES for NP0036015 (hippolide D)

INCHI for NP0036015 (hippolide D)

Structure for NP0036015 (hippolide D)

3D Structure for NP0036015 (hippolide D)