Np mrd loader

Showing NP-Card for Ceramide (d18:1/24:1(15Z)) (NP0334115)

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Record Information
Version2.0
Created at2024-09-09 22:15:27 UTC
Updated at2024-09-09 22:15:28 UTC
NP-MRD IDNP0334115
Secondary Accession NumbersNone
Natural Product Identification
Common NameCeramide (d18:1/24:1(15Z))
DescriptionCeramides (N-acylsphingosine) are one of the hydrolysis byproducts of sphingomyelin by the enzyme sphingomyelinase (sphingomyelin phosphorylcholine phosphohydrolase E.C.3.1.4.12) Which has been identified in the subcellular fractions of human epidermis (PMID 25935 ) and many other tissues. They can also be synthesized from serine and palmitate in a de novo pathway and are regarded as important cellular signals for inducing apoptosis (PMID 14998372 ). Is key in the biosynthesis of glycosphingolipids and gangliosides. [HMDB]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334115 (Ceramide (d18:1/24:1(15Z)))


  Mrv1572004261606162D          

 52 51  0  0  1  0            999 V2000
    3.8526   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   14.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   12.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 C   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
    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
   15.2842    9.6493    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
   15.9987    9.2368    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
   15.9987    8.4118    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
   16.7131    7.9993    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
   16.7131    7.1743    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
   17.4276    6.7618    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
   17.4276    5.9368    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
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  2  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
   17.4276    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    6.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
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 17 15  1  0  0  0  0
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 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  2  0  0  0  0
 38 36  1  0  0  0  0
 40 39  1  0  0  0  0
 41 37  1  0  0  0  0
 41 40  1  0  0  0  0
 42 38  1  0  0  0  0
 40 43  1  1  0  0  0
 43 42  2  0  0  0  0
 44 39  1  0  0  0  0
 41 45  1  1  0  0  0
 42 46  1  4  0  0  0
 47 17  1  0  0  0  0
 48 18  1  0  0  0  0
 49 35  1  0  0  0  0
 50 37  1  0  0  0  0
 40 51  1  1  0  0  0
 41 52  1  6  0  0  0
M  END
Download

3D MOL for NP0334115 (Ceramide (d18:1/24:1(15Z)))

Download
3D SDF for NP0334115 (Ceramide (d18:1/24:1(15Z)))

  Mrv1572004261606162D          

 52 51  0  0  1  0            999 V2000
    3.8526   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   14.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   14.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   12.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 C   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
    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
   15.2842    9.6493    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
   15.9987    9.2368    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
   15.9987    8.4118    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
   16.7131    7.9993    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
   16.7131    7.1743    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
   17.4276    6.7618    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
   17.4276    5.9368    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
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1421    5.5243    0.0000 C   0  0  2  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
   17.4276    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    6.3493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  2  0  0  0  0
 38 36  1  0  0  0  0
 40 39  1  0  0  0  0
 41 37  1  0  0  0  0
 41 40  1  0  0  0  0
 42 38  1  0  0  0  0
 40 43  1  1  0  0  0
 43 42  2  0  0  0  0
 44 39  1  0  0  0  0
 41 45  1  1  0  0  0
 42 46  1  4  0  0  0
 47 17  1  0  0  0  0
 48 18  1  0  0  0  0
 49 35  1  0  0  0  0
 50 37  1  0  0  0  0
 40 51  1  1  0  0  0
 41 52  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334115

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17+,37-35+/t40-,41+/m0/s1

> <INCHI_KEY>
VJSBNBBOSZJDKB-IIJDMBFPSA-N

> <FORMULA>
C42H81NO3

> <MOLECULAR_WEIGHT>
648.114

> <EXACT_MASS>
647.621645472

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
88.75000295317912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15E)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enimidic acid

> <ALOGPS_LOGP>
10.49

> <JCHEM_LOGP>
14.879586934000002

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105440797003997

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.162542351245055

> <JCHEM_PKA_STRONGEST_BASIC>
3.0771131936610283

> <JCHEM_POLAR_SURFACE_AREA>
73.05000000000001

> <JCHEM_REFRACTIVITY>
204.22200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15E)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334115 (Ceramide (d18:1/24:1(15Z)))
Download
PDB for NP0334115 (Ceramide (d18:1/24:1(15Z)))
HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
HETATM    1  C   UNK     0       7.192  19.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.196  27.252   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.192  18.012   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.529  26.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.525  17.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.529  24.942   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.525  15.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.863  24.172   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.859  14.932   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.863  22.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.859  13.392   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.197  21.862   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.193  12.622   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.197  20.322   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.193  11.082   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.530  19.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.526  10.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.530  18.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.864  17.242   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.864  15.702   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.198  14.932   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.198  13.392   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.532  12.622   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.532  11.082   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.199   8.002   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.865   8.772   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.865  10.312   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      32.532   8.002   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      35.199   6.462   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      35.199  11.082   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      31.198  10.312   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      13.860  11.082   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.193   8.002   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      33.865  13.392   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      32.532   9.542   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      35.199   9.542   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      33.865  11.852   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   25                                                       
CONECT   17   15   18   47                                                  
CONECT   18   17   19   48                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   26                                                       
CONECT   25   16   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   37   49                                                  
CONECT   36   34   38                                                       
CONECT   37   35   41   50                                                  
CONECT   38   36   42                                                       
CONECT   39   40   44                                                       
CONECT   40   39   41   43   51                                             
CONECT   41   37   40   45   52                                             
CONECT   42   38   43   46                                                  
CONECT   43   40   42                                                       
CONECT   44   39                                                            
CONECT   45   41                                                            
CONECT   46   42                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   35                                                            
CONECT   50   37                                                            
CONECT   51   40                                                            
CONECT   52   41                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

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3D PDB for NP0334115 (Ceramide (d18:1/24:1(15Z)))
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SMILES for NP0334115 (Ceramide (d18:1/24:1(15Z)))
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(O)=N[C@@]([H])(CO)[C@]([H])(O)C([H])=C([H])CCCCCCCCCCCCC
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INCHI for NP0334115 (Ceramide (d18:1/24:1(15Z)))
InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17+,37-35+/t40-,41+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H81NO3
Average Mass648.1140 Da
Monoisotopic Mass647.62165 Da
IUPAC Name(15E)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enimidic acid
Traditional Name(15E)-N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enimidic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC(O)=N[C@@]([H])(CO)[C@]([H])(O)C([H])=C([H])CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17+,37-35+/t40-,41+/m0/s1
InChI KeyVJSBNBBOSZJDKB-IIJDMBFPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSphingolipids  
Sub ClassCeramides  
Direct ParentCeramides  
Alternative Parents
Substituents
  • Ceramide
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Fatty acyl
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.49ALOGPS
logP14.88ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)6.16ChemAxon
pKa (Strongest Basic)3.08ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area73.05 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity204.22 m³·mol⁻¹ChemAxon
Polarizability88.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95858672  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References