NP-MRD: Showing NP-Card for 2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid (NP0219710)

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Record Information

Version

2.0

Created at

2022-09-05 20:48:13 UTC

Updated at

2022-09-05 20:48:13 UTC

NP-MRD ID

NP0219710

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid

Description

2-Hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. 2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid is found in Porodaedalea pini. Based on a literature review very few articles have been published on 2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052222482D          

 53 52  0  0  0  0            999 V2000
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6650    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3795    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0940    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8085    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5229    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2374    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9519    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6663    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3808    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0953    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8098    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5242    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2387    9.7006    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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 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
 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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END


  Mrv1652309052222482D          

 53 52  0  0  0  0            999 V2000
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6650    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3795    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0940    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8085    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5229    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2374    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9519    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6663    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3808    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0953    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8098    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5242    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2387    9.7006    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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 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
 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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219710

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H95NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(51)47(53)48-43(42-49)46(52)44(50)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h43-46,49-52H,3-42H2,1-2H3,(H,48,53)

> <INCHI_KEY>
XWMUTMUQIQRXHZ-UHFFFAOYSA-N

> <FORMULA>
C47H95NO5

> <MOLECULAR_WEIGHT>
754.279

> <EXACT_MASS>
753.721025163

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
103.1735814677468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid

> <JCHEM_LOGP>
15.72439658466667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.402399073450564

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.217947550008537

> <JCHEM_PKA_STRONGEST_BASIC>
2.0097858431242006

> <JCHEM_POLAR_SURFACE_AREA>
113.51

> <JCHEM_REFRACTIVITY>
228.00150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      64.706  15.798   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      66.039  19.648   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0      67.373  17.338   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      68.707  18.108   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      68.707  19.648   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      70.040  20.418   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      70.040  17.338   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      70.040  15.798   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      71.374  18.108   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      71.374  19.648   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      72.708  17.338   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      74.041  18.108   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      75.375  17.338   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      76.709  18.108   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      78.042  17.338   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      79.376  18.108   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      80.710  17.338   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      82.043  18.108   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      83.377  17.338   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      84.711  18.108   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      86.045  17.338   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      87.378  18.108   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      88.712  17.338   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      90.046  18.108   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                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   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                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidate	Generator

Chemical Formula

C₄₇H₉₅NO₅

Average Mass

754.2790 Da

Monoisotopic Mass

753.72103 Da

IUPAC Name

2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid

Traditional Name

2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C47H95NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(51)47(53)48-43(42-49)46(52)44(50)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h43-46,49-52H,3-42H2,1-2H3,(H,48,53)

InChI Key

XWMUTMUQIQRXHZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Porodaedalea pini	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	15.72	ChemAxon
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	2.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	113.51 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	228 m³·mol⁻¹	ChemAxon
Polarizability	103.17 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

138301137

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-trihydroxyoctadecan-2-yl)nonacosanimidic acid (NP0219710)

MOL for NP0219710 (2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid)

3D MOL for NP0219710 (2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid)

3D SDF for NP0219710 (2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid)

3D-SDF for NP0219710 (2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid)

PDB for NP0219710 (2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid)

3D PDB for NP0219710 (2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid)

SMILES for NP0219710 (2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid)

INCHI for NP0219710 (2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid)

Structure for NP0219710 (2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid)

3D Structure for NP0219710 (2-hydroxy-n-(1,3,4-trihydroxyoctadecan-2-yl)nonacosanimidic acid)