NP-MRD: Showing NP-Card for 2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid (NP0199888)

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Record Information

Version

1.0

Created at

2022-09-04 18:37:06 UTC

Updated at

2022-09-04 18:37:06 UTC

NP-MRD ID

NP0199888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid

Description

N-(2-hydroxytricontanoyl)phytosphingosine, also known as cer(t18:0/30:0(2Oh)) or PHC-C 18:0/30:0, Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. Thus, N-(2-hydroxytricontanoyl)phytosphingosine is considered to be a ceramide. 2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid is found in Porodaedalea pini. Based on a literature review very few articles have been published on N-(2-hydroxytricontanoyl)phytosphingosine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042220372D          

 54 53  0  0  1  0            999 V2000
   14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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  1  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  2  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  2  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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  4  0  0  0
 31 33  2  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END


  Mrv1652309042220372D          

 54 53  0  0  1  0            999 V2000
   14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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  1  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  2  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  2  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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  4  0  0  0
 31 33  2  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H97NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(52)48(54)49-44(43-50)47(53)45(51)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h44-47,50-53H,3-43H2,1-2H3,(H,49,54)/t44-,45+,46?,47-/m0/s1

> <INCHI_KEY>
SUMICAUIGCVDPI-NSGMLZANSA-N

> <FORMULA>
C48H97NO5

> <MOLECULAR_WEIGHT>
768.306

> <EXACT_MASS>
767.736675227

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
105.28881473477188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid

> <JCHEM_LOGP>
16.16896524966667

> <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>
113.51000000000002

> <JCHEM_REFRACTIVITY>
232.60250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      27.363  17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      64.706  15.798   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      66.039  19.648   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      67.373  17.338   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      68.707  18.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      68.707  19.648   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      70.040  20.418   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      70.040  17.338   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      70.040  15.798   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      71.374  18.108   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      71.374  19.648   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      72.708  17.338   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      74.041  18.108   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      75.375  17.338   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      76.709  18.108   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      78.042  17.338   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      79.376  18.108   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      80.710  17.338   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      82.043  18.108   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      83.377  17.338   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      84.711  18.108   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      86.045  17.338   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      87.378  18.108   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      88.712  17.338   0.000  0.00  0.00           C+0
HETATM   54  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                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   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                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

View in JSmol

Synonyms

Value	Source
Cer(t18:0/30:0(2oh))	ChEBI
N-(2-Hydroxytricontanoyl)-4-hydroxysphinganine	ChEBI
PHC-C 18:0/30:0	ChEBI

Chemical Formula

C₄₈H₉₇NO₅

Average Mass

768.3060 Da

Monoisotopic Mass

767.73668 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C48H97NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(52)48(54)49-44(43-50)47(53)45(51)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h44-47,50-53H,3-43H2,1-2H3,(H,49,54)/t44-,45+,46?,47-/m0/s1

InChI Key

SUMICAUIGCVDPI-NSGMLZANSA-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

phytoceramide (CHEBI:72030 )

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

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

34999335

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70789070

PDB ID

Not Available

ChEBI ID

72030

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid (NP0199888)

MOL for NP0199888 (2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid)

3D MOL for NP0199888 (2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid)

3D SDF for NP0199888 (2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid)

3D-SDF for NP0199888 (2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid)

PDB for NP0199888 (2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid)

3D PDB for NP0199888 (2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid)

SMILES for NP0199888 (2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid)

INCHI for NP0199888 (2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid)

Structure for NP0199888 (2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid)

3D Structure for NP0199888 (2-hydroxy-n-[(2s,3s,4r)-1,3,4-trihydroxyoctadecan-2-yl]triacontanimidic acid)