NP-MRD: Showing NP-Card for (2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid (NP0224237)

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Record Information

Version

2.0

Created at

2022-09-06 02:33:08 UTC

Updated at

2022-09-06 02:33:08 UTC

NP-MRD ID

NP0224237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid

Description

UNII-8A3HHO2AP8 belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). (2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid is found in Gynura japonica. Based on a literature review very few articles have been published on UNII-8A3HHO2AP8.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062204332D          

 46 45  0  0  1  0            999 V2000
   -3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8507    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5651    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2796    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   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  2  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
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 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
 33 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END


  Mrv1652309062204332D          

 46 45  0  0  1  0            999 V2000
   -3.1519    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4204    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1362    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8507    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5651    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2796    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2796    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   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  2  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
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 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
 33 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCC\C=C\CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H79NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,36-39,42-45H,3-24,26,28-35H2,1-2H3,(H,41,46)/b27-25+/t36-,37+,38+,39-/m0/s1

> <INCHI_KEY>
SUIXAFDIHPOBSV-PYXBADNRSA-N

> <FORMULA>
C40H79NO5

> <MOLECULAR_WEIGHT>
654.074

> <EXACT_MASS>
653.595824648

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.98516220955409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,4R,8E)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid

> <JCHEM_LOGP>
12.250494273000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.402296569805799

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.221843822595126

> <JCHEM_PKA_STRONGEST_BASIC>
1.9901543418448302

> <JCHEM_POLAR_SURFACE_AREA>
113.51

> <JCHEM_REFRACTIVITY>
196.9111

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,4R,8E)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic 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      -5.884  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.550  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.216  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.883  12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.549  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.785  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.118  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.452  12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.786  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.120  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.453  12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.787  12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.121  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.454  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.788  12.003   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.788  10.463   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.122  12.773   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.122  14.313   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.455  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.455  10.463   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.122   9.693   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      16.789  12.773   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.123  10.463   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.456  14.313   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+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                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₉NO₅

Average Mass

654.0740 Da

Monoisotopic Mass

653.59582 Da

IUPAC Name

(2R)-2-hydroxy-N-[(2S,3S,4R,8E)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid

Traditional Name

(2R)-2-hydroxy-N-[(2S,3S,4R,8E)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCC\C=C\CCCCCCCCC

InChI Identifier

InChI=1S/C40H79NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h25,27,36-39,42-45H,3-24,26,28-35H2,1-2H3,(H,41,46)/b27-25+/t36-,37+,38+,39-/m0/s1

InChI Key

SUIXAFDIHPOBSV-PYXBADNRSA-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
Gynura japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen 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	12.25	ChemAxon
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	1.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	113.51 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	196.91 m³·mol⁻¹	ChemAxon
Polarizability	87.99 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

102397302

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid (NP0224237)

MOL for NP0224237 ((2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid)

3D MOL for NP0224237 ((2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid)

3D SDF for NP0224237 ((2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid)

3D-SDF for NP0224237 ((2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid)

PDB for NP0224237 ((2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid)

3D PDB for NP0224237 ((2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid)

SMILES for NP0224237 ((2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid)

INCHI for NP0224237 ((2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid)

Structure for NP0224237 ((2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid)

3D Structure for NP0224237 ((2r)-2-hydroxy-n-[(2s,3s,4r,8e)-1,3,4-trihydroxyoctadec-8-en-2-yl]docosanimidic acid)