NP-MRD: Showing NP-Card for 2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid (NP0271089)

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Record Information

Version

2.0

Created at

2022-09-08 17:15:37 UTC

Updated at

2022-09-08 17:15:37 UTC

NP-MRD ID

NP0271089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid

Description

2-Hydroxy-N-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid belongs to the class of organic compounds known as phytoceramides. These are n-acylated 4-hydroxysphinganine. 2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid is found in Acanthaster planci. Based on a literature review very few articles have been published on 2-hydroxy-N-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219152D          

 44 43  0  0  0  0            999 V2000
   -4.7210   12.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    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
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 23  1  4  0  0  0
 26 27  2  0  0  0  0
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 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
M  END

     RDKit          3D

119118  0  0  0  0  0  0  0  0999 V2000
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   14.7194    0.5233   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6913    0.9370   -2.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6089    0.0348   -3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6370   -0.4844   -2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    0.6456   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0444    0.0846   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116   -0.8131   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2546   -1.2169    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738   -2.1577    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120   -2.5293    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0
 23 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 44117  1  0
 44118  1  0
 44119  1  0
 43115  1  0
 43116  1  0
 42113  1  0
 42114  1  0
 41111  1  0
 41112  1  0
 40109  1  0
 40110  1  0
 39107  1  0
 39108  1  0
 38105  1  0
 38106  1  0
 37103  1  0
 37104  1  0
 36101  1  0
 36102  1  0
 35 99  1  0
 35100  1  0
 34 97  1  0
 34 98  1  0
 33 95  1  0
 33 96  1  0
 32 93  1  0
 32 94  1  0
 31 91  1  0
 31 92  1  0
 29 89  1  6
 30 90  1  0
 28 88  1  0
 23 84  1  6
 24 85  1  0
 24 86  1  0
 25 87  1  0
 21 82  1  6
 22 83  1  0
 19 80  1  6
 20 81  1  0
 18 78  1  0
 18 79  1  0
 17 76  1  0
 17 77  1  0
 16 74  1  0
 16 75  1  0
 15 72  1  0
 15 73  1  0
 14 71  1  0
 13 70  1  0
 12 68  1  0
 12 69  1  0
 11 66  1  0
 11 67  1  0
 10 64  1  0
 10 65  1  0
  9 62  1  0
  9 63  1  0
  8 60  1  0
  8 61  1  0
  7 58  1  0
  7 59  1  0
  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 52  1  0
  4 53  1  0
  3 50  1  0
  3 51  1  0
  2 48  1  0
  2 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END


  Mrv1652309082219152D          

 44 43  0  0  0  0            999 V2000
   -4.7210   12.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0065   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    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
 13 12  1  4  0  0  0
 13 14  2  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 23  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
M  END
> <DATABASE_ID>
NP0271089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCC=CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H75NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(41)37(43)34(33-40)39-38(44)36(42)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h22-23,34-37,40-43H,3-21,24-33H2,1-2H3,(H,39,44)

> <INCHI_KEY>
MRYBVWKHECFSOO-UHFFFAOYSA-N

> <FORMULA>
C38H75NO5

> <MOLECULAR_WEIGHT>
626.02

> <EXACT_MASS>
625.564524519

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.75285174037504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid

> <JCHEM_LOGP>
11.361356943

> <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>
187.7091

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.813  24.172   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.813  22.632   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.479  21.862   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.479  20.322   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.145  19.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.145  18.012   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.812  17.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.812  15.702   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.478  14.932   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.478  13.392   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.144  12.622   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.144  11.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.810  10.312   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.810   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.523   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.857   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.191   8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.524   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.858   8.002   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.858   6.462   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.192   8.772   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.192  10.312   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.525   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.525   6.462   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.192   5.692   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       9.859   8.772   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.193   6.462   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.526  10.312   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      31.198   8.772   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   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   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                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-N-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidate	Generator

Chemical Formula

C₃₈H₇₅NO₅

Average Mass

626.0200 Da

Monoisotopic Mass

625.56452 Da

IUPAC Name

2-hydroxy-N-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid

Traditional Name

2-hydroxy-N-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(O)C(O)=NC(CO)C(O)C(O)CCCCC=CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C38H75NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-35(41)37(43)34(33-40)39-38(44)36(42)32-30-28-26-24-21-16-14-12-10-8-6-4-2/h22-23,34-37,40-43H,3-21,24-33H2,1-2H3,(H,39,44)

InChI Key

MRYBVWKHECFSOO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acanthaster planci	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	11.36	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	34	ChemAxon
Refractivity	187.71 m³·mol⁻¹	ChemAxon
Polarizability	82.75 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

85165110

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-trihydroxydocos-9-en-2-yl)hexadecanimidic acid (NP0271089)

MOL for NP0271089 (2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid)

3D MOL for NP0271089 (2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid)

3D SDF for NP0271089 (2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid)

3D-SDF for NP0271089 (2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid)

PDB for NP0271089 (2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid)

3D PDB for NP0271089 (2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid)

SMILES for NP0271089 (2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid)

INCHI for NP0271089 (2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid)

Structure for NP0271089 (2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid)

3D Structure for NP0271089 (2-hydroxy-n-(1,3,4-trihydroxydocos-9-en-2-yl)hexadecanimidic acid)