NP-MRD: Showing NP-Card for 24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid (NP0237974)

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Record Information

Version

2.0

Created at

2022-09-06 21:16:41 UTC

Updated at

2022-09-06 21:16:41 UTC

NP-MRD ID

NP0237974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

Description

24-({4,5-Dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid is found in Rubritalea squalenifaciens. Based on a literature review very few articles have been published on 24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223162D          

 60 60  0  0  0  0            999 V2000
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 22 20  1  4  0  0  0
 22 23  2  0  0  0  0
 24 23  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END

     RDKit          3D

134134  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0237974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCCCCCCCCC(=O)OC1C(O)C(O)COC1OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H74O9/c1-38(2)25-17-15-13-11-9-10-12-14-16-18-36-46(53)59-48-47(54)45(52)37-58-51(48)60-50(57)44(8)35-24-33-42(6)31-22-29-40(4)27-20-19-26-39(3)28-21-30-41(5)32-23-34-43(7)49(55)56/h19-24,26-35,38,45,47-48,51-52,54H,9-18,25,36-37H2,1-8H3,(H,55,56)

> <INCHI_KEY>
YVAXHWBPVRRIEV-UHFFFAOYSA-N

> <FORMULA>
C51H74O9

> <MOLECULAR_WEIGHT>
831.144

> <EXACT_MASS>
830.533283963

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
101.83906637859141

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

> <JCHEM_LOGP>
12.354892983000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.81209048639914

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.946209468322437

> <JCHEM_PKA_STRONGEST_BASIC>
-3.527323189235063

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
253.6429000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670 -30.030   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -16.004 -30.800   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0     -13.337 -30.800   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    2   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   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   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

View in JSmol

Synonyms

Value	Source
24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoate	Generator

Chemical Formula

C₅₁H₇₄O₉

Average Mass

831.1440 Da

Monoisotopic Mass

830.53328 Da

IUPAC Name

24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

Traditional Name

24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCCC(=O)OC1C(O)C(O)COC1OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(O)=O

InChI Identifier

InChI=1S/C51H74O9/c1-38(2)25-17-15-13-11-9-10-12-14-16-18-36-46(53)59-48-47(54)45(52)37-58-51(48)60-50(57)44(8)35-24-33-42(6)31-22-29-40(4)27-20-19-26-39(3)28-21-30-41(5)32-23-34-43(7)49(55)56/h19-24,26-35,38,45,47-48,51-52,54H,9-18,25,36-37H2,1-8H3,(H,55,56)

InChI Key

YVAXHWBPVRRIEV-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
Rubritalea squalenifaciens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Sugar acid
Monosaccharide
Oxane
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	12.35	ChemAxon
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	253.64 m³·mol⁻¹	ChemAxon
Polarizability	101.84 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

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

163063165

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid (NP0237974)

MOL for NP0237974 (24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid)

3D MOL for NP0237974 (24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid)

3D SDF for NP0237974 (24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid)

3D-SDF for NP0237974 (24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid)

PDB for NP0237974 (24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid)

3D PDB for NP0237974 (24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid)

SMILES for NP0237974 (24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid)

INCHI for NP0237974 (24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid)

Structure for NP0237974 (24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid)

3D Structure for NP0237974 (24-({4,5-dihydroxy-3-[(14-methylpentadecanoyl)oxy]oxan-2-yl}oxy)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid)