NP-MRD: Showing NP-Card for (2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (NP0189853)

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Record Information

Version

2.0

Created at

2022-09-04 06:24:49 UTC

Updated at

2022-09-04 06:24:49 UTC

NP-MRD ID

NP0189853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

Description

(2E)-5-[(4R,4aR,5S,6R,8aS)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (2E)-5-[(4R,4aR,5S,6R,8aS)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042208242D          

 37 38  0  0  1  0            999 V2000
   -1.0085    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    3.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    4.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    5.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    4.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.9955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3683    2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    2.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3360    2.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    3.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    5.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    4.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    1.5067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0539    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    1.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.3635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1468    0.5882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6771   -0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    0.4450    0.0000 C   0  0  0  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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 24  1  6  0  0  0
 12 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
M  END


  Mrv1652309042208242D          

 37 38  0  0  1  0            999 V2000
   -1.0085    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    3.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047    3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    4.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529    5.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    4.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.9955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3683    2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    2.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3360    2.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    3.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    5.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    4.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    1.5067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0539    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    1.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.3635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1468    0.5882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6771   -0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    0.4450    0.0000 C   0  0  0  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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 24  1  6  0  0  0
 12 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC[C@@]1(C)[C@@H](CC[C@@]2(C)[C@H]1[C@H](O)CC(C)=C2CC\C(C)=C\C(O)=O)OC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O7/c1-18(2)13-26(34)36-17-30(8)24(37-27(35)14-19(3)4)11-12-29(7)22(10-9-20(5)15-25(32)33)21(6)16-23(31)28(29)30/h15,18-19,23-24,28,31H,9-14,16-17H2,1-8H3,(H,32,33)/b20-15+/t23-,24-,28-,29-,30+/m1/s1

> <INCHI_KEY>
MMIHUTPOFPNWQF-CVQGLWOBSA-N

> <FORMULA>
C30H48O7

> <MOLECULAR_WEIGHT>
520.707

> <EXACT_MASS>
520.340003886

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.80308417660969

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-[(4R,4aR,5S,6R,8aS)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

> <JCHEM_LOGP>
5.304144506000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.829321804640315

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.642763747512955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8734546426744547

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
143.46579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-[(4R,4aR,5S,6R,8aS)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.882   1.743   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.366   2.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.161   3.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.829   4.637   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.302   6.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.292   7.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.766   8.711   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.809   6.997   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.799   8.176   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.272   9.623   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.315   7.909   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.677   3.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.688   4.905   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.204   5.172   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.721   5.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.711   4.260   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.227   4.527   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.754   5.974   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.271   6.242   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.764   7.154   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.291   8.601   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.301   9.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.807   8.869   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.184   2.813   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.701   2.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.184   1.273   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.518   0.503   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.851   1.273   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.851   2.813   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.185   0.503   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.519   1.273   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.519   2.813   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.852   0.503   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   2.545   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.141   1.098   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.131  -0.082   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.624   0.831   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    3   13   14   34                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25   26   34                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   24   12   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    2                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Value	Source
(2E)-5-[(4R,4AR,5S,6R,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoate	Generator

Chemical Formula

C₃₀H₄₈O₇

Average Mass

520.7070 Da

Monoisotopic Mass

520.34000 Da

IUPAC Name

(2E)-5-[(4R,4aR,5S,6R,8aS)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

Traditional Name

(2E)-5-[(4R,4aR,5S,6R,8aS)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC[C@@]1(C)[C@@H](CC[C@@]2(C)[C@H]1[C@H](O)CC(C)=C2CC\C(C)=C\C(O)=O)OC(=O)CC(C)C

InChI Identifier

InChI=1S/C30H48O7/c1-18(2)13-26(34)36-17-30(8)24(37-27(35)14-19(3)4)11-12-29(7)22(10-9-20(5)15-25(32)33)21(6)16-23(31)28(29)30/h15,18-19,23-24,28,31H,9-14,16-17H2,1-8H3,(H,32,33)/b20-15+/t23-,24-,28-,29-,30+/m1/s1

InChI Key

MMIHUTPOFPNWQF-CVQGLWOBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Labdane diterpenoid
Diterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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
logP	5.3	ChemAxon
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	143.47 m³·mol⁻¹	ChemAxon
Polarizability	59.8 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10190155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21578717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (NP0189853)

MOL for NP0189853 ((2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid)

3D MOL for NP0189853 ((2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid)

3D SDF for NP0189853 ((2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid)

3D-SDF for NP0189853 ((2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid)

PDB for NP0189853 ((2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid)

3D PDB for NP0189853 ((2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid)

SMILES for NP0189853 ((2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid)

INCHI for NP0189853 ((2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid)

Structure for NP0189853 ((2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid)

3D Structure for NP0189853 ((2e)-5-[(4r,4ar,5s,6r,8as)-4-hydroxy-2,5,8a-trimethyl-6-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid)