NP-MRD: Showing NP-Card for (2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid (NP0217578)

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Record Information

Version

2.0

Created at

2022-09-05 17:57:58 UTC

Updated at

2022-09-05 17:57:59 UTC

NP-MRD ID

NP0217578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid

Description

CHEBI:69540 Belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. (2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid is found in Physalis philadelphica and Rubia yunnanensis. Based on a literature review very few articles have been published on CHEBI:69540.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219572D          

 48 47  0  0  1  0            999 V2000
    1.6579   13.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    7.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0882    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    7.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8026    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5171    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    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  2  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  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 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
M  END

     RDKit          3D

131130  0  0  0  0  0  0  0  0999 V2000
   15.3759   -1.0624    4.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2346    0.3848    3.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5947    0.7050    2.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1720    0.3207    2.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7705   -1.0859    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763   -1.2432    2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952   -0.7883    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200   -0.9594    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1259   -0.4796   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131   -0.0086   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9986    0.4955   -2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9058    0.6963   -3.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.6203   -3.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7632    1.4061   -2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    0.1949   -2.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5815   -0.9392   -2.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -0.0110   -1.6384 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1444    1.1937   -1.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8887   -1.1100   -2.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4114   -0.8521   -3.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -2.0047   -3.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -1.3273   -1.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -1.5968   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -2.8135    0.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.7597   -0.0648 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2053   -1.4666   -0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    0.5826   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    1.5354   -0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    1.1330   -1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    2.1854   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8807    2.5044    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    1.3549    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7522    0.8541   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603    1.9228   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3807    2.5343    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1571    1.6163    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3194    0.9564    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2334    1.9993    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2120   -0.0914   -2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.4313   -2.3848    1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7276    0.9617    4.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1997    0.2491    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6257    1.8314    2.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135    0.7269    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2358   -1.6993    1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0704   -1.5743    3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9520   -2.2947    2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052219572D          

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  1  2  1  0  0  0  0
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  9 10  2  0  0  0  0
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 41 42  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
NP0217578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h25,27,38-41,44-47H,3-24,26,28-37H2,1-2H3,(H,43,48)/b27-25+/t38-,39+,40+,41-/m0/s1

> <INCHI_KEY>
NDAGVZHFRAVTBZ-VYECVMTFSA-N

> <FORMULA>
C42H83NO5

> <MOLECULAR_WEIGHT>
682.128

> <EXACT_MASS>
681.627124777

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.04482501172654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,4R,9E)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid

> <JCHEM_LOGP>
13.139631603000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.402396396995655

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.232081865674231

> <JCHEM_PKA_STRONGEST_BASIC>
1.9926612401980006

> <JCHEM_POLAR_SURFACE_AREA>
113.51

> <JCHEM_REFRACTIVITY>
206.1131

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-N-[(2S,3S,4R,9E)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic 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       3.095  24.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.095  23.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.428  22.577   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.428  21.037   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.762  20.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.762  18.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.096  17.957   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.096  16.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.430  15.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.430  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.763  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.097  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.431  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.764  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.098  13.337   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.098  11.797   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.432  14.107   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.432  15.647   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.765  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.765  11.797   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.432  11.027   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      19.099  14.107   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.433  11.797   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      21.766  15.647   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      51.107  14.107   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   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   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                                                       
CONECT   39   38   40                                                       
CONECT   40   39   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                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₈₃NO₅

Average Mass

682.1280 Da

Monoisotopic Mass

681.62712 Da

IUPAC Name

(2R)-2-hydroxy-N-[(2S,3S,4R,9E)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid

Traditional Name

(2R)-2-hydroxy-N-[(2S,3S,4R,9E)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h25,27,38-41,44-47H,3-24,26,28-37H2,1-2H3,(H,43,48)/b27-25+/t38-,39+,40+,41-/m0/s1

InChI Key

NDAGVZHFRAVTBZ-VYECVMTFSA-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
Physalis philadelphica	LOTUS Database	35616633
Rubia yunnanensis	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:69540 )

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	13.14	ChemAxon
pKa (Strongest Acidic)	4.23	ChemAxon
pKa (Strongest Basic)	1.99	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	38	ChemAxon
Refractivity	206.11 m³·mol⁻¹	ChemAxon
Polarizability	92.04 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

9939832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11765141

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid (NP0217578)

MOL for NP0217578 ((2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid)

3D MOL for NP0217578 ((2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid)

3D SDF for NP0217578 ((2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid)

3D-SDF for NP0217578 ((2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid)

PDB for NP0217578 ((2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid)

3D PDB for NP0217578 ((2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid)

SMILES for NP0217578 ((2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid)

INCHI for NP0217578 ((2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid)

Structure for NP0217578 ((2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid)

3D Structure for NP0217578 ((2r)-2-hydroxy-n-[(2s,3s,4r,9e)-1,3,4-trihydroxyoctadec-9-en-2-yl]tetracosanimidic acid)