NP-MRD: Showing NP-Card for 2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid (NP0198327)

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Record Information

Version

2.0

Created at

2022-09-04 16:45:38 UTC

Updated at

2022-09-04 16:45:38 UTC

NP-MRD ID

NP0198327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid

Description

2-Hydroxy-21-methyl-N-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. 2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid is found in Erimacrus isenbeckii. 2-Hydroxy-21-methyl-N-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171521392D          

 44 43  0  0  0  0            999 V2000
   20.3230   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7520   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3243   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0388   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   10.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   12.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1848   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8993   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6137   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1861   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9006   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6150   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0440   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   11.3210    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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 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
 42 44  1  0  0  0  0
M  END

     RDKit          3D

121120  0  0  0  0  0  0  0  0999 V2000
    9.5082   -3.9145    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8652   -3.4188    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6111   -1.9301    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2508   -1.4428    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    0.0476    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8516    0.4142    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004    1.9049    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2485    2.4326   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0214    1.8493   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7814    2.0802   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    1.4760   -0.7593 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6641    0.1190   -0.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    2.1423   -2.0912 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2267    3.5357   -1.9043 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7014    0.6806   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4040    1.8681   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 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
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  1
 13 69  1  0
 14 70  1  6
 15 71  1  0
 16 72  1  6
 17 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 22 77  1  6
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 36103  1  0
 36104  1  0
 37105  1  0
 37106  1  0
 38107  1  0
 38108  1  0
 39109  1  0
 39110  1  0
 40111  1  0
 40112  1  0
 41113  1  0
 41114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 44121  1  0
M  END


  Mrv1533004171521392D          

 44 43  0  0  0  0            999 V2000
   20.3230   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0375   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7520   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4664   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1809   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8954   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6099   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3243   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0388   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7533   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4677   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1822   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8967   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6112   11.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   10.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3256   12.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0401   11.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7546   13.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4690   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1835   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8980   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6124   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3269   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0414   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7559   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4703   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1848   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8993   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6137   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3282   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0427   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7572   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4716   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1861   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9006   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6150   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0440   12.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3295   11.3210    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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 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
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H77NO5/c1-4-5-6-7-8-17-21-24-27-30-35(41)37(43)34(32-40)39-38(44)36(42)31-28-25-22-19-16-14-12-10-9-11-13-15-18-20-23-26-29-33(2)3/h33-37,40-43H,4-32H2,1-3H3,(H,39,44)

> <INCHI_KEY>
DNNGVWJTUITQJI-UHFFFAOYSA-N

> <FORMULA>
C38H77NO5

> <MOLECULAR_WEIGHT>
628.036

> <EXACT_MASS>
627.580174583

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.53093883033856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-21-methyl-N-(1,3,4-trihydroxypentadecan-2-yl)docosanamide

> <ALOGPS_LOGP>
8.72

> <JCHEM_LOGP>
10.746124904

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42438895494546

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.696305495085273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7917255790393964

> <JCHEM_POLAR_SURFACE_AREA>
110.02

> <JCHEM_REFRACTIVITY>
186.0184

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-21-methyl-N-(1,3,4-trihydroxypentadecan-2-yl)docosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      37.936  23.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.604  23.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.937  22.673   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      43.271  23.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.605  22.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      45.938  23.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      47.272  22.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.606  23.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      49.939  22.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      51.273  23.443   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.607  22.673   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      52.607  21.133   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      53.940  23.443   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      53.940  24.983   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      55.274  22.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      55.274  21.133   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      56.608  20.363   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      56.608  23.443   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      57.942  22.673   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      57.942  21.133   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      59.275  23.443   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      59.275  24.983   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      60.609  22.673   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      61.943  23.443   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      63.276  22.673   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      64.610  23.443   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      65.944  22.673   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      67.277  23.443   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      68.611  22.673   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      69.945  23.443   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      71.278  22.673   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      72.612  23.443   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      73.946  22.673   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      75.279  23.443   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      76.613  22.673   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      77.947  23.443   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      79.280  22.673   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      80.614  23.443   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      81.948  22.673   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      83.281  23.443   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      84.615  22.673   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      85.949  23.443   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      84.615  21.133   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   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                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-21-methyl-N-(1,3,4-trihydroxypentadecan-2-yl)docosanimidate	Generator

Chemical Formula

C₃₈H₇₇NO₅

Average Mass

628.0360 Da

Monoisotopic Mass

627.58017 Da

IUPAC Name

2-hydroxy-21-methyl-N-(1,3,4-trihydroxypentadecan-2-yl)docosanamide

Traditional Name

2-hydroxy-21-methyl-N-(1,3,4-trihydroxypentadecan-2-yl)docosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C38H77NO5/c1-4-5-6-7-8-17-21-24-27-30-35(41)37(43)34(32-40)39-38(44)36(42)31-28-25-22-19-16-14-12-10-9-11-13-15-18-20-23-26-29-33(2)3/h33-37,40-43H,4-32H2,1-3H3,(H,39,44)

InChI Key

DNNGVWJTUITQJI-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
Erimacrus isenbeckii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Monosaccharide
N-acyl-amine
1,2-diol
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Polyol
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	8.72	ALOGPS
logP	10.75	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.02 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	186.02 m³·mol⁻¹	ChemAxon
Polarizability	83.53 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

72804330

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid (NP0198327)

MOL for NP0198327 (2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid)

3D MOL for NP0198327 (2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid)

3D SDF for NP0198327 (2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid)

3D-SDF for NP0198327 (2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid)

PDB for NP0198327 (2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid)

3D PDB for NP0198327 (2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid)

SMILES for NP0198327 (2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid)

INCHI for NP0198327 (2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid)

Structure for NP0198327 (2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid)

3D Structure for NP0198327 (2-hydroxy-21-methyl-n-(1,3,4-trihydroxypentadecan-2-yl)docosanimidic acid)