NP-MRD: Showing NP-Card for 37-hydroxyhentetracontan-19-one (NP0282987)

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Record Information

Version

2.0

Created at

2022-09-09 10:02:39 UTC

Updated at

2022-09-09 10:02:39 UTC

NP-MRD ID

NP0282987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

37-hydroxyhentetracontan-19-one

Description

37-Hydroxyhentetracontan-19-one belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 37-hydroxyhentetracontan-19-one is found in Justicia adhatoda. 37-Hydroxyhentetracontan-19-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507262D          

 43 42  0  0  0  0            999 V2000
   22.7980   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2270   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9414   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6559   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3704   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0849   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7993   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5138   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2283   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9427   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6572   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3717   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0862   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8006   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5151   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2296   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9440   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6585   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6585   14.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3730   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0874   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8019   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5164   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2309   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9453   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6598   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3743   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0887   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8032   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5177   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2322   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9466   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6611   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3756   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0900   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8045   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5190   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5190   14.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.2335   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9479   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6624   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3769   13.9874    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  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  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  0  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
 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
 38 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
M  END

     RDKit          3D

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  3  4  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 18 79  1  0
 18 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  0
 23 86  1  0
 24 87  1  0
 24 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  0
 27 94  1  0
 28 95  1  0
 28 96  1  0
 29 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 31101  1  0
 31102  1  0
 32103  1  0
 32104  1  0
 33105  1  0
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  6
 39116  1  0
 40117  1  0
 40118  1  0
 41119  1  0
 41120  1  0
 42121  1  0
 42122  1  0
 43123  1  0
 43124  1  0
 43125  1  0
M  END


  Mrv1533004251507262D          

 43 42  0  0  0  0            999 V2000
   22.7980   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5125   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2270   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9414   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6559   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3704   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0849   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7993   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5138   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2283   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9427   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6572   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3717   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0862   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8006   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5151   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2296   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9440   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6585   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6585   14.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.3730   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0874   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8019   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5164   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2309   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9453   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6598   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3743   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0887   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8032   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5177   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2322   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9466   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6611   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3756   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0900   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.8045   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5190   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.5190   14.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.2335   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9479   13.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6624   13.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3769   13.9874    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  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  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  0  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
 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
 38 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
M  END
> <DATABASE_ID>
NP0282987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCC(O)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H82O2/c1-3-5-7-8-9-10-11-12-13-15-18-22-25-28-31-34-38-41(43)39-35-32-29-26-23-20-17-14-16-19-21-24-27-30-33-37-40(42)36-6-4-2/h40,42H,3-39H2,1-2H3

> <INCHI_KEY>
RLIHDGZNQZZBQO-UHFFFAOYSA-N

> <FORMULA>
C41H82O2

> <MOLECULAR_WEIGHT>
607.105

> <EXACT_MASS>
606.63148188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.44452098853662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
37-hydroxyhentetracontan-19-one

> <ALOGPS_LOGP>
10.89

> <JCHEM_LOGP>
16.12510491533333

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.48417890002729

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748197813202178

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
192.7541

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
37-hydroxyhentetracontan-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      42.556  26.110   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.890  25.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      45.224  26.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.557  25.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.891  26.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      49.225  25.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      50.558  26.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      51.892  25.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      53.226  26.110   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.559  25.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      55.893  26.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      57.227  25.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      58.560  26.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      59.894  25.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      61.228  26.110   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      62.562  25.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      63.895  26.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      65.229  25.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      66.563  26.110   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      66.563  27.650   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      67.896  25.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      69.230  26.110   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      70.564  25.340   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      71.897  26.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      73.231  25.340   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      74.565  26.110   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      75.898  25.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      77.232  26.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      78.566  25.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      79.899  26.110   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      81.233  25.340   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      82.567  26.110   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      83.900  25.340   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      85.234  26.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      86.568  25.340   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      87.901  26.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      89.235  25.340   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      90.569  26.110   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      90.569  27.650   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      91.902  25.340   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      93.236  26.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      94.570  25.340   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      95.903  26.110   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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
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                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₈₂O₂

Average Mass

607.1050 Da

Monoisotopic Mass

606.63148 Da

IUPAC Name

37-hydroxyhentetracontan-19-one

Traditional Name

37-hydroxyhentetracontan-19-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCC(O)CCCC

InChI Identifier

InChI=1S/C41H82O2/c1-3-5-7-8-9-10-11-12-13-15-18-22-25-28-31-34-38-41(43)39-35-32-29-26-23-20-17-14-16-19-21-24-27-30-33-37-40(42)36-6-4-2/h40,42H,3-39H2,1-2H3

InChI Key

RLIHDGZNQZZBQO-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
Adhatoda vasica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	10.89	ALOGPS
logP	16.13	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	18.48	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	192.75 m³·mol⁻¹	ChemAxon
Polarizability	87.44 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

85626343

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 37-hydroxyhentetracontan-19-one (NP0282987)

MOL for NP0282987 (37-hydroxyhentetracontan-19-one)

3D MOL for NP0282987 (37-hydroxyhentetracontan-19-one)

3D SDF for NP0282987 (37-hydroxyhentetracontan-19-one)

3D-SDF for NP0282987 (37-hydroxyhentetracontan-19-one)

PDB for NP0282987 (37-hydroxyhentetracontan-19-one)

3D PDB for NP0282987 (37-hydroxyhentetracontan-19-one)

SMILES for NP0282987 (37-hydroxyhentetracontan-19-one)

INCHI for NP0282987 (37-hydroxyhentetracontan-19-one)

Structure for NP0282987 (37-hydroxyhentetracontan-19-one)

3D Structure for NP0282987 (37-hydroxyhentetracontan-19-one)