NP-MRD: Showing NP-Card for 2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid (NP0201859)

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Record Information

Version

2.0

Created at

2022-09-04 20:58:36 UTC

Updated at

2022-09-04 20:58:36 UTC

NP-MRD ID

NP0201859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid

Description

2-Hydroxy-N-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid 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). 2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid is found in Luidia maculata. 2-Hydroxy-N-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516092D          

 41 40  0  0  0  0            999 V2000
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   12.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END

     RDKit          3D

112111  0  0  0  0  0  0  0  0999 V2000
   -8.7671   -0.6999   -4.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6827   -0.0751   -3.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3453    0.5580   -3.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1998   -0.4712   -3.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    0.1549   -2.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651    0.7335   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -0.0970   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574   -0.9692    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9696   -0.4558    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0305    0.5029    1.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -0.1039    2.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6639    0.7087    4.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0338    2.0190    4.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753    2.1672    4.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    1.8770    3.0562 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6435   -0.0686   -3.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2293   -1.3884   -2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 72  1  0
 19 73  1  0
 20 74  1  1
 21 75  1  0
 21 76  1  0
 22 77  1  0
 23 78  1  6
 24 79  1  0
 25 80  1  6
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  1
 39105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 41112  1  0
M  END


  Mrv1533004171516092D          

 41 40  0  0  0  0            999 V2000
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   12.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.9546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C35H71NO5/c1-4-6-7-8-9-10-11-12-15-19-22-25-28-33(39)35(41)36-31(29-37)34(40)32(38)27-24-21-18-16-13-14-17-20-23-26-30(3)5-2/h30-34,37-40H,4-29H2,1-3H3,(H,36,41)

> <INCHI_KEY>
LVLKWCGCBIJSIF-UHFFFAOYSA-N

> <FORMULA>
C35H71NO5

> <MOLECULAR_WEIGHT>
585.955

> <EXACT_MASS>
585.53322439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
76.89838168808423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanamide

> <ALOGPS_LOGP>
8.24

> <JCHEM_LOGP>
9.412418909

> <ALOGPS_LOGS>
-6.26

> <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>
110.02000000000001

> <JCHEM_REFRACTIVITY>
172.21540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanamide

> <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      31.983  20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      50.654  18.465   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      51.988  22.315   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      53.322  20.005   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      54.655  22.315   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      55.989  23.085   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      55.989  18.465   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      57.323  22.315   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      73.327  22.315   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      75.994  20.775   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                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   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   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidate	Generator

Chemical Formula

C₃₅H₇₁NO₅

Average Mass

585.9550 Da

Monoisotopic Mass

585.53322 Da

IUPAC Name

2-hydroxy-N-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanamide

Traditional Name

2-hydroxy-N-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC(C)CC

InChI Identifier

InChI=1S/C35H71NO5/c1-4-6-7-8-9-10-11-12-15-19-22-25-28-33(39)35(41)36-31(29-37)34(40)32(38)27-24-21-18-16-13-14-17-20-23-26-30(3)5-2/h30-34,37-40H,4-29H2,1-3H3,(H,36,41)

InChI Key

LVLKWCGCBIJSIF-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
Luidia maculata	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
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	8.24	ALOGPS
logP	9.41	ChemAxon
logS	-6.3	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	31	ChemAxon
Refractivity	172.22 m³·mol⁻¹	ChemAxon
Polarizability	76.9 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

74000337

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-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid (NP0201859)

MOL for NP0201859 (2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid)

3D MOL for NP0201859 (2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid)

3D SDF for NP0201859 (2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid)

3D-SDF for NP0201859 (2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid)

PDB for NP0201859 (2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid)

3D PDB for NP0201859 (2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid)

SMILES for NP0201859 (2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid)

INCHI for NP0201859 (2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid)

Structure for NP0201859 (2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid)

3D Structure for NP0201859 (2-hydroxy-n-(1,3,4-trihydroxy-16-methyloctadecan-2-yl)hexadecanimidic acid)