NP-MRD: Showing NP-Card for (3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate (NP0239221)

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Record Information

Version

2.0

Created at

2022-09-06 22:45:57 UTC

Updated at

2022-09-06 22:45:57 UTC

NP-MRD ID

NP0239221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate

Description

(3Z,4S)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. (3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate is found in Caulerpa prolifera. Based on a literature review very few articles have been published on (3Z,4S)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200452D          

 45 44  0  0  1  0            999 V2000
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2888    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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 43 45  2  0  0  0  0
M  END

     RDKit          3D

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 33 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 38 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 41 96  1  0
 44 97  1  0
 44 98  1  0
 44 99  1  0
M  END


  Mrv1652309072200452D          

 45 44  0  0  1  0            999 V2000
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  3  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 31 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0239221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)OCC\C(=C\OC(C)=O)[C@H](C\C=C(/C)C#CC=C(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-39(42)43-31-30-37(32-44-35(5)40)38(45-36(6)41)29-28-34(4)26-24-25-33(2)3/h8-9,11-12,14-15,17-18,20-21,25,28,32,38H,7,10,13,16,19,22-23,27,29-31H2,1-6H3/b9-8+,12-11+,15-14+,18-17+,21-20+,34-28+,37-32-/t38-/m0/s1

> <INCHI_KEY>
TWRGQYZSZNPUEM-XHMKMAIQSA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.47853337574782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,4S,6E)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_LOGP>
9.069278893333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.576069565667572

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
192.80220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,4S,6E)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.929  10.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.595  11.701   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.262  10.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.072  11.701   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.406  10.931   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.406   9.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.739   8.621   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.739   7.081   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.406   6.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.406   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.072   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.262   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.595   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.265   4.001   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.266   6.311   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.599   7.081   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.599   8.621   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.933   9.391   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.266   9.391   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.600   4.771   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.600   6.311   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.934   4.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.268   3.231   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.602   2.461   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.602   0.921   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.935   0.151   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.268   0.151   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.599   2.461   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.933   1.691   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.267   2.461   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.933   0.151   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   31   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Value	Source
(3Z,4S)-4-(Acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid	Generator

Chemical Formula

C₃₉H₅₄O₆

Average Mass

618.8550 Da

Monoisotopic Mass

618.39204 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)OCC\C(=C\OC(C)=O)[C@H](C\C=C(/C)C#CC=C(C)C)OC(C)=O

InChI Identifier

InChI=1S/C39H54O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-39(42)43-31-30-37(32-44-35(5)40)38(45-36(6)41)29-28-34(4)26-24-25-33(2)3/h8-9,11-12,14-15,17-18,20-21,25,28,32,38H,7,10,13,16,19,22-23,27,29-31H2,1-6H3/b9-8+,12-11+,15-14+,18-17+,21-20+,34-28+,37-32-/t38-/m0/s1

InChI Key

TWRGQYZSZNPUEM-XHMKMAIQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Caulerpa prolifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Sesquiterpenoid
Fatty alcohol ester
Tricarboxylic acid or derivatives
Enol ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162964230

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate (NP0239221)

MOL for NP0239221 ((3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate)

3D MOL for NP0239221 ((3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate)

3D SDF for NP0239221 ((3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate)

3D-SDF for NP0239221 ((3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate)

PDB for NP0239221 ((3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate)

3D PDB for NP0239221 ((3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate)

SMILES for NP0239221 ((3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate)

INCHI for NP0239221 ((3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate)

Structure for NP0239221 ((3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate)

3D Structure for NP0239221 ((3z,4s,6e)-4-(acetyloxy)-3-[(acetyloxy)methylidene]-7,11-dimethyldodeca-6,10-dien-8-yn-1-yl (5e,8e,11e,14e,17e)-icosa-5,8,11,14,17-pentaenoate)