NP-MRD: Showing NP-Card for (4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate (NP0317855)

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Record Information

Version

2.0

Created at

2022-09-11 17:59:09 UTC

Updated at

2022-09-11 17:59:09 UTC

NP-MRD ID

NP0317855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate

Description

CHEMBL1080770 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. (4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate is found in Aspergillus ustus. Based on a literature review very few articles have been published on CHEMBL1080770.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219592D          

 26 27  0  0  1  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
  8 10  1  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  6  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 23  1  6  0  0  0
 11 26  1  0  0  0  0
 18 26  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    8.7860    1.6685    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058    1.4619    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400    0.3572    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    0.1905    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134   -0.8954   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -1.0582   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -2.1327   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -2.2140   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -3.2153   -0.7082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -1.1899    0.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -1.2400    0.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2678    0.2465   -1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919    0.6804   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -1.0102   -2.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -0.0023   -0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0754    1.3438   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028    1.0385    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0088    2.7411    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    2.2255    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3338   -0.4080   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    0.9531    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3156   -1.6524   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -0.2792    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -2.9396   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9536   -0.3960   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7367   -0.4238   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6781    2.1865    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    2.9919   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313    1.5394   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894    1.0020   -3.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    2.2470   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.6152   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -0.0334   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    0.9537   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -1.8554   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -1.3617   -2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -0.8147   -3.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    0.8488    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 14 15  1  6
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 16 17  1  0
 14 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 11  1  0
 26 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
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  5 33  1  0
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 11 36  1  6
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 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  1
M  END


  Mrv1652309112219592D          

 26 27  0  0  1  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
  8 10  1  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  6  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 23  1  6  0  0  0
 11 26  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C=C\C=C\C(=O)OC1C=C[C@@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-5-6-7-8-9-11-18(24)26-17-12-15-22(25,16-23)21(4)14-10-13-20(2,3)19(17)21/h5-9,11-12,15,17,19,23,25H,10,13-14,16H2,1-4H3/b6-5+,8-7+,11-9+/t17?,19-,21-,22+/m0/s1

> <INCHI_KEY>
KKQZGPSOJHPQNX-ROIWYKLJSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.494

> <EXACT_MASS>
360.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.175092917663825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,4aS,8aS)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl (2E,4E,6E)-octa-2,4,6-trienoate

> <JCHEM_LOGP>
4.069777139333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.190837239916515

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.18992232253007

> <JCHEM_PKA_STRONGEST_BASIC>
-3.098398217004414

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
107.81020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aS,8aS)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl (2E,4E,6E)-octa-2,4,6-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.657   1.180   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.161   0.912   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.325  -4.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.345  -4.260   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+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   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   18                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19   20   26                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   11   18                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂O₄

Average Mass

360.4940 Da

Monoisotopic Mass

360.23006 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C=C\C(=O)OC1C=C[C@@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12

InChI Identifier

InChI=1S/C22H32O4/c1-5-6-7-8-9-11-18(24)26-17-12-15-22(25,16-23)21(4)14-10-13-20(2,3)19(17)21/h5-9,11-12,15,17,19,23,25H,10,13-14,16H2,1-4H3/b6-5+,8-7+,11-9+/t17?,19-,21-,22+/m0/s1

InChI Key

KKQZGPSOJHPQNX-ROIWYKLJSA-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
Aspergillus ustus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

24675037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46882364

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate (NP0317855)

MOL for NP0317855 ((4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate)

3D MOL for NP0317855 ((4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate)

3D SDF for NP0317855 ((4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate)

3D-SDF for NP0317855 ((4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate)

PDB for NP0317855 ((4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate)

3D PDB for NP0317855 ((4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate)

SMILES for NP0317855 ((4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate)

INCHI for NP0317855 ((4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate)

Structure for NP0317855 ((4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate)

3D Structure for NP0317855 ((4s,4as,8as)-4-hydroxy-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1h-naphthalen-1-yl (2e,4e,6e)-octa-2,4,6-trienoate)