NP-MRD: Showing NP-Card for 3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one (NP0303405)

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Record Information

Version

2.0

Created at

2022-09-10 17:43:40 UTC

Updated at

2022-09-10 17:43:41 UTC

NP-MRD ID

NP0303405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one

Description

Glaucafilin belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review very few articles have been published on Glaucafilin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102219432D          

 42 43  0  0  1  0            999 V2000
   16.6943   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4087   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1232   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8377   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5522   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2666   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9811   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6956   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4100   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1245   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8390   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5535   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2679   -5.6061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2679   -6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9824   -5.1936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9824   -4.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6969   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4113   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1258   -5.6061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1258   -6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8403   -5.1936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.9265   -4.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7335   -4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1460   -4.9161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.9665   -5.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3020   -5.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1225   -5.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4581   -6.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2785   -6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6141   -7.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4346   -7.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7701   -8.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2852   -8.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5906   -8.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9262   -9.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7331   -9.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8194  -10.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5339  -10.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0657  -10.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5137   -9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6932   -9.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5940   -5.5292    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
  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
  8  9  1  0  0  0  0
  9 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  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 24 42  1  0  0  0  0
 21 42  1  0  0  0  0
M  END


  Mrv1652309102219432D          

 42 43  0  0  1  0            999 V2000
   16.6943   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4087   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1232   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8377   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5522   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2666   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9811   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6956   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4100   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1245   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8390   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5535   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2679   -5.6061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2679   -6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9824   -5.1936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9824   -4.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6969   -5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4113   -5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1258   -5.6061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1258   -6.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8403   -5.1936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.9265   -4.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7335   -4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1460   -4.9161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.9665   -5.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3020   -5.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1225   -5.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4581   -6.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2785   -6.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6141   -7.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4346   -7.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7701   -8.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2852   -8.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5906   -8.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9262   -9.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7331   -9.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8194  -10.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5339  -10.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0657  -10.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5137   -9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6932   -9.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5940   -5.5292    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
  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
  8  9  1  0  0  0  0
  9 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  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 21 19  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 24 42  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC[C@@H](O)[C@@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27?,29?,30-,31+,32-,33+,34+/m0/s1

> <INCHI_KEY>
YPSCFXUHUJPNHJ-XLXCQQIASA-N

> <FORMULA>
C35H64O7

> <MOLECULAR_WEIGHT>
596.89

> <EXACT_MASS>
596.465204401

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
73.67701617589385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-hydroxy-9-[(2S,5R)-5-[(1R,4S,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
7.706254638000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.844618028122238

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.260661882825012

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174243

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
169.3432

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-hydroxy-9-[(2S,5R)-5-[(1R,4S,5R)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      31.163 -10.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.496  -9.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.830 -10.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.164  -9.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.497 -10.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.831  -9.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.165 -10.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.498  -9.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.832 -10.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.166  -9.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.499 -10.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.833  -9.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.167 -10.465   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      47.167 -12.005   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      48.500  -9.695   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      48.500  -8.155   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      49.834 -10.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.168  -9.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      52.502 -10.465   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      52.502 -12.005   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      53.835  -9.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      53.996  -8.163   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      55.503  -7.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      56.273  -9.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      57.804  -9.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      58.430 -10.745   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      59.962 -10.906   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      60.588 -12.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      62.120 -12.473   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      62.746 -13.880   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      64.278 -14.041   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      64.904 -15.448   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      63.999 -16.694   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      66.436 -15.609   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      67.062 -17.016   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      68.569 -17.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      68.730 -18.868   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      70.063 -19.638   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      67.323 -19.494   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      66.292 -18.350   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      64.761 -18.511   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      55.242 -10.321   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   42                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   24   21                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₄O₇

Average Mass

596.8900 Da

Monoisotopic Mass

596.46520 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC[C@@H](O)[C@@H](O)CC[C@@H](O)[C@H]1CC[C@H](CCCCCCCC(O)CC2=CC(C)OC2=O)O1

InChI Identifier

InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-13-11-12-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27?,29?,30-,31+,32-,33+,34+/m0/s1

InChI Key

YPSCFXUHUJPNHJ-XLXCQQIASA-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 annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Oxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00044183

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

102066450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one (NP0303405)

MOL for NP0303405 (3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one)

3D MOL for NP0303405 (3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one)

3D SDF for NP0303405 (3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one)

3D-SDF for NP0303405 (3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one)

PDB for NP0303405 (3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one)

3D PDB for NP0303405 (3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one)

SMILES for NP0303405 (3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one)

INCHI for NP0303405 (3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one)

Structure for NP0303405 (3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one)

3D Structure for NP0303405 (3-{2-hydroxy-9-[(2s,5r)-5-[(1r,4s,5r)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl}-5-methyl-5h-furan-2-one)