NP-MRD: Showing NP-Card for (4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid (NP0270105)

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Record Information

Version

2.0

Created at

2022-09-08 15:49:09 UTC

Updated at

2022-09-08 15:49:09 UTC

NP-MRD ID

NP0270105

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid

Description

Sporminarin B belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on Sporminarin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217492D          

 43 43  0  0  1  0            999 V2000
    1.2107    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    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  2  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
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    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  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
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 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 13 43  1  0  0  0  0
  6 43  1  0  0  0  0
M  END

     RDKit          3D

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 37 98  1  0
 38 99  1  6
 39100  1  0
 39101  1  0
 39102  1  0
 42103  1  0
M  END


  Mrv1652309082217492D          

 43 43  0  0  1  0            999 V2000
    1.2107    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    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  2  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
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    0.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    2.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    4.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732    4.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856    4.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8159    4.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678    5.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375    6.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3803    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624    6.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4749    6.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7571    7.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0052    5.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7230    5.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8177    6.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3480    5.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0998    6.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 13 43  1  0  0  0  0
  6 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270105

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C[C@]1(C)C[C@H](C)[C@@H](O)[C@@](C)(O1)\C=C(/C)C(O)C(C)\C=C\C(O)C(C)\C=C\C(O)C(C)\C=C\C(O)C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O8/c1-11-21(2)18-34(9)19-26(7)32(40)35(10,43-34)20-25(6)31(39)24(5)14-16-29(37)22(3)12-15-28(36)23(4)13-17-30(38)27(8)33(41)42/h12-17,20-24,26-32,36-40H,11,18-19H2,1-10H3,(H,41,42)/b15-12+,16-14+,17-13+,25-20+/t21?,22?,23?,24?,26-,27?,28?,29?,30?,31?,32+,34+,35-/m0/s1

> <INCHI_KEY>
SDGAVESVAMQGSA-IXLWIRMLSA-N

> <FORMULA>
C35H60O8

> <MOLECULAR_WEIGHT>
608.857

> <EXACT_MASS>
608.428818892

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
70.67888819123112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid

> <JCHEM_LOGP>
5.050927652666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.589432681675856

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.457248719946003

> <JCHEM_PKA_STRONGEST_BASIC>
-1.104379363580977

> <JCHEM_POLAR_SURFACE_AREA>
147.67999999999998

> <JCHEM_REFRACTIVITY>
175.07230000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.260   7.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.787   6.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.280   5.204   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.043   1.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.053   2.894   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.560   1.982   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.550   0.802   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.087   3.429   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.097   4.609   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.603   3.697   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.130   5.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.647   5.411   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.636   4.231   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -8.173   6.858   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.183   8.038   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.690   7.126   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.217   8.573   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.733   8.840   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.723   7.660   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -12.260  10.287   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.270  11.467   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.776  10.555   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.303  12.002   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.820  12.269   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -16.347  13.716   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -16.810  11.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.283   9.642   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -18.326  11.357   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -19.316  10.177   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -18.853  12.804   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   43                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   43                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   13    6                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₀O₈

Average Mass

608.8570 Da

Monoisotopic Mass

608.42882 Da

IUPAC Name

(4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid

Traditional Name

(4E,8E,12E,16E)-3,7,11,15-tetrahydroxy-17-[(2S,3R,4S,6R)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C[C@]1(C)C[C@H](C)[C@@H](O)[C@@](C)(O1)\C=C(/C)C(O)C(C)\C=C\C(O)C(C)\C=C\C(O)C(C)\C=C\C(O)C(C)C(O)=O

InChI Identifier

InChI=1S/C35H60O8/c1-11-21(2)18-34(9)19-26(7)32(40)35(10,43-34)20-25(6)31(39)24(5)14-16-29(37)22(3)12-15-28(36)23(4)13-17-30(38)27(8)33(41)42/h12-17,20-24,26-32,36-40H,11,18-19H2,1-10H3,(H,41,42)/b15-12+,16-14+,17-13+,25-20+/t21?,22?,23?,24?,26-,27?,28?,29?,30?,31?,32+,34+,35-/m0/s1

InChI Key

SDGAVESVAMQGSA-IXLWIRMLSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Long-chain fatty acid
Beta-hydroxy acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Hydroxy acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Oxane
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.05	ChemAxon
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	175.07 m³·mol⁻¹	ChemAxon
Polarizability	70.68 Å³	ChemAxon
Number of Rings	1	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

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KNApSAcK ID

Not Available

Chemspider ID

17243448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

16084775

PDB ID

Not Available

ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid (NP0270105)

MOL for NP0270105 ((4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid)

3D MOL for NP0270105 ((4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid)

3D SDF for NP0270105 ((4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid)

3D-SDF for NP0270105 ((4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid)

PDB for NP0270105 ((4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid)

3D PDB for NP0270105 ((4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid)

SMILES for NP0270105 ((4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid)

INCHI for NP0270105 ((4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid)

Structure for NP0270105 ((4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid)

3D Structure for NP0270105 ((4e,8e,12e,16e)-3,7,11,15-tetrahydroxy-17-[(2s,3r,4s,6r)-3-hydroxy-2,4,6-trimethyl-6-(2-methylbutyl)oxan-2-yl]-2,6,10,14,16-pentamethylheptadeca-4,8,12,16-tetraenoic acid)