NP-MRD: Showing NP-Card for 5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0180064)

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Record Information

Version

2.0

Created at

2022-09-03 18:21:58 UTC

Updated at

2022-09-03 18:21:59 UTC

NP-MRD ID

NP0180064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Description

5-[(2,3,15,19,23,27,31-Heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. 5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid is found in Phaeolepiota aurea. Based on a literature review very few articles have been published on 5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032220222D          

 63 62  0  0  0  0            999 V2000
   18.9750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4855    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145    6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -7.8592    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
  2  4  2  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
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M  END

     RDKit          3D

157156  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032220222D          

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M  END
> <DATABASE_ID>
NP0180064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)=CCCC(C)=CCCC(C)(O)C(O)COC(=O)CC(C)(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H94O12/c1-39(2)20-13-25-45(5,56)27-16-29-47(7,58)31-18-33-49(9,60)34-19-32-48(8,59)30-17-28-46(6,57)26-14-23-40(3)21-12-22-41(4)24-15-35-51(11,62)42(52)38-63-44(55)37-50(10,61)36-43(53)54/h20-21,24,42,52,56-62H,12-19,22-23,25-38H2,1-11H3,(H,53,54)

> <INCHI_KEY>
JNPNBPGXYIYVEV-UHFFFAOYSA-N

> <FORMULA>
C51H94O12

> <MOLECULAR_WEIGHT>
899.301

> <EXACT_MASS>
898.674528467

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
106.70937516732809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_LOGP>
7.192128115666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.141983307155467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753201917424702

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29614815975590403

> <JCHEM_POLAR_SURFACE_AREA>
225.43999999999997

> <JCHEM_REFRACTIVITY>
255.10790000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      35.420  16.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.880  16.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.110  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.110  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.800  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.260  17.544   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      29.260  14.464   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.306  14.107   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.974  12.567   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.870  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.560  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.020  12.209   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.020   9.129   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.066   8.772   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.734   7.232   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.630   6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.320   5.335   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.780   6.875   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.780   3.795   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.104  -3.231   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.564  -4.771   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -3.080  -5.335   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.540  -8.002   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.770  -9.336   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.770  -9.336   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.540 -10.669   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.770 -12.003   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.104 -12.773   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.564 -11.233   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.000 -13.337   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.770 -14.670   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.000 -16.004   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.310 -14.670   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

View in JSmol

Synonyms

Value	Source
5-[(2,3,15,19,23,27,31-Heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoate	Generator

Chemical Formula

C₅₁H₉₄O₁₂

Average Mass

899.3010 Da

Monoisotopic Mass

898.67453 Da

IUPAC Name

5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)=CCCC(C)=CCCC(C)(O)C(O)COC(=O)CC(C)(O)CC(O)=O

InChI Identifier

InChI=1S/C51H94O12/c1-39(2)20-13-25-45(5,56)27-16-29-47(7,58)31-18-33-49(9,60)34-19-32-48(8,59)30-17-28-46(6,57)26-14-23-40(3)21-12-22-41(4)24-15-35-51(11,62)42(52)38-63-44(55)37-50(10,61)36-43(53)54/h20-21,24,42,52,56-62H,12-19,22-23,25-38H2,1-11H3,(H,53,54)

InChI Key

JNPNBPGXYIYVEV-UHFFFAOYSA-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
Phaeolepiota aurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyterpenoids

Direct Parent

Polyterpenoids

Alternative Parents

Substituents

Polyterpenoid
Fatty alcohol
Branched fatty acid
Fatty acid ester
Methyl-branched fatty acid
Short-chain hydroxy acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
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
logP	7.19	ChemAxon
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-0.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	225.44 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	255.11 m³·mol⁻¹	ChemAxon
Polarizability	106.71 Å³	ChemAxon
Number of Rings	0	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

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

76524546

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid (NP0180064)

MOL for NP0180064 (5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D MOL for NP0180064 (5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D SDF for NP0180064 (5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D-SDF for NP0180064 (5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid)

PDB for NP0180064 (5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D PDB for NP0180064 (5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid)

SMILES for NP0180064 (5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid)

INCHI for NP0180064 (5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid)

Structure for NP0180064 (5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid)

3D Structure for NP0180064 (5-[(2,3,15,19,23,27,31-heptahydroxy-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-6,10,34-trien-1-yl)oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid)