NP-MRD: Showing NP-Card for 2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid (NP0319604)

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Record Information

Version

2.0

Created at

2022-09-11 20:43:39 UTC

Updated at

2022-09-11 20:43:39 UTC

NP-MRD ID

NP0319604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid

Description

2-Hydroxy-N-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. 2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid is found in Zephyranthes candida. 2-Hydroxy-N-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161503442D          

 58 57  0  0  0  0            999 V2000
   23.3211   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0355   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4645   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1789   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6079   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3224   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4658   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1802   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8947   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6092   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0381   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4671   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1815   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8960   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   14.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.1841   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8986   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6131   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3275   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0420   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7565   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4710   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1854   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8999   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6144   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0433   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.7578   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.4723   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1867   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.9012   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.6157   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.3301   14.7019    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  1  0  0  0  0
 20 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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 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
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END


  Mrv1533004161503442D          

 58 57  0  0  0  0            999 V2000
   23.3211   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0355   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4645   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1789   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6079   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3224   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4658   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1802   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8947   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6092   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0381   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4671   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1815   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8960   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   14.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   15.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.1841   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8986   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6131   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3275   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0420   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7565   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4710   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1854   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8999   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6144   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0433   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.7578   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.4723   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1867   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.9012   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.6157   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.3301   14.7019    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  1  0  0  0  0
 20 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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 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
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)C(O)C(O)CCCCCCCCCCCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(54)50(58)51-44(43-52)47(55)49(57)48(56)45(53)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h12,14,44-49,52-57H,3-11,13,15-43H2,1-2H3,(H,51,58)

> <INCHI_KEY>
YVINZNHIULGQHH-UHFFFAOYSA-N

> <FORMULA>
C50H99NO7

> <MOLECULAR_WEIGHT>
826.342

> <EXACT_MASS>
825.742154532

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
108.96825075804306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanamide

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
13.726769582

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.932581499679443

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.38760948656769

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7917903245722293

> <JCHEM_POLAR_SURFACE_AREA>
150.48

> <JCHEM_REFRACTIVITY>
245.1224

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      43.533  26.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      44.866  27.444   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      46.200  26.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      47.534  27.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.867  26.674   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      50.201  27.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      51.535  26.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      52.868  27.444   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      54.202  26.674   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      55.536  27.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      56.869  26.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      58.203  27.444   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      59.537  26.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      60.870  27.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      62.204  26.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      63.538  27.444   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      64.872  26.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      66.205  27.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      67.539  26.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      68.873  27.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      70.206  26.674   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      71.540  27.444   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      72.874  26.674   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      74.207  27.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      75.541  26.674   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      75.541  25.134   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      76.875  27.444   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      76.875  28.984   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      78.208  26.674   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      79.542  27.444   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      79.542  28.984   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      80.876  29.754   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      80.876  26.674   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      80.876  25.134   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      82.209  27.444   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      82.209  28.984   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      83.543  26.674   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      83.543  25.134   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      84.877  27.444   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      84.877  28.984   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      86.210  26.674   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      87.544  27.444   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      88.878  26.674   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      90.211  27.444   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      91.545  26.674   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      92.879  27.444   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      94.212  26.674   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      95.546  27.444   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      96.880  26.674   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      98.213  27.444   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      99.547  26.674   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     100.881  27.444   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     102.215  26.674   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     103.548  27.444   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     104.882  26.674   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     106.216  27.444   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     107.549  26.674   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     108.883  27.444   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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidate	Generator

Chemical Formula

C₅₀H₉₉NO₇

Average Mass

826.3420 Da

Monoisotopic Mass

825.74215 Da

IUPAC Name

2-hydroxy-N-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanamide

Traditional Name

2-hydroxy-N-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)C(O)C(O)CCCCCCCCCCCC=CCCCCC

InChI Identifier

InChI=1S/C50H99NO7/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(54)50(58)51-44(43-52)47(55)49(57)48(56)45(53)41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h12,14,44-49,52-57H,3-11,13,15-43H2,1-2H3,(H,51,58)

InChI Key

YVINZNHIULGQHH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Zephyranthes candida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Ceramides

Direct Parent

Phytoceramides

Alternative Parents

Substituents

N-acyl-4-hydroxysphinganine
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Polyol
Carboxylic acid derivative
Primary alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	9.22	ALOGPS
logP	13.73	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	150.48 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	245.12 m³·mol⁻¹	ChemAxon
Polarizability	108.97 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

Not Available

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-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid (NP0319604)

MOL for NP0319604 (2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid)

3D MOL for NP0319604 (2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid)

3D SDF for NP0319604 (2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid)

3D-SDF for NP0319604 (2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid)

PDB for NP0319604 (2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid)

3D PDB for NP0319604 (2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid)

SMILES for NP0319604 (2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid)

INCHI for NP0319604 (2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid)

Structure for NP0319604 (2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid)

3D Structure for NP0319604 (2-hydroxy-n-(1,3,4,5,6-pentahydroxytetracos-18-en-2-yl)hexacosanimidic acid)