Np mrd loader

Showing NP-Card for SM(d18:0/18:2(9E,12E)) (NP0341792)

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Record Information
Version2.0
Created at2024-09-12 10:55:33 UTC
Updated at2024-09-12 10:55:34 UTC
NP-MRD IDNP0341792
Secondary Accession NumbersNone
Natural Product Identification
Common NameSM(d18:0/18:2(9E,12E))
DescriptionSM(d18:0/18:2(9E,12E)) belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group. Based on a literature review very few articles have been published on SM(d18:0/18:2(9E,12E)).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0341792 (SM(d18:0/18:2(9E,12E)))

SM(d18:0/18:2(9E,12E))
  Mrv2104 05272313272D          

 51 50  0  0  0  0            999 V2000
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.7721    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    0.0575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4700    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    0.7722    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0969    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3817    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0958    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8099    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5240    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2382    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9523    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6664    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3805    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0946    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8088    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6508   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3649   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0790   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5072   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2214   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9355   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6496   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9  6  1  0  0  0  0
  5  2  1  0  0  0  0
  1 16  1  0  0  0  0
  4 33  1  0  0  0  0
 16 17  1  1  0  0  0
 16 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  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
M  CHG  2   8  -1  12   1
M  END
Download

3D MOL for NP0341792 (SM(d18:0/18:2(9E,12E)))

Download
3D SDF for NP0341792 (SM(d18:0/18:2(9E,12E)))
SM(d18:0/18:2(9E,12E))
  Mrv2104 05272313272D          

 51 50  0  0  0  0            999 V2000
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    0.7721    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680    0.0575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4700    1.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    0.7722    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2010    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0969    1.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6675    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3817    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0958    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8099    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5240    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2382    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9523    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6664    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3805    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0946    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8088    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6508   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3649   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0790   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5072   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2214   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9355   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6496   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  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
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9  6  1  0  0  0  0
  5  2  1  0  0  0  0
  1 16  1  0  0  0  0
  4 33  1  0  0  0  0
 16 17  1  1  0  0  0
 16 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  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
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
NP0341792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCC\C=C\C\C=C\CCCCC)[C@H](O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,39-40,44H,6-13,15,17-19,22-38H2,1-5H3,(H-,42,45,46,47)/b16-14+,21-20+/t39-,40+/s2

> <INCHI_KEY>
LOHIJJRFCAEEGY-DPDAZBPINA-N

> <FORMULA>
C41H81N2O6P

> <MOLECULAR_WEIGHT>
729.081

> <EXACT_MASS>
728.583225334

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
92.01206457770753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienamido]octadecyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_LOGP>
7.347365954194921

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.708875736348656

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.865274819116036

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0445317462700057

> <JCHEM_POLAR_SURFACE_AREA>
107.92000000000002

> <JCHEM_REFRACTIVITY>
224.41450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2S,3R)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienamido]octadecyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0341792 (SM(d18:0/18:2(9E,12E)))
Download
PDB for NP0341792 (SM(d18:0/18:2(9E,12E)))
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: SM(d18:0/18:2(9E,12E))                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0      -3.677  -0.664   0.000  0.00  0.00           H+0
HETATM    4  N   UNK     0      -5.217  -0.664   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.314   0.107   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.545   2.211   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.879   1.441   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0       4.109   0.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.113   3.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.212   0.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.781   2.880   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.114   0.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.447   1.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.780   0.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.113   1.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.446   0.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.779   1.440   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.112   0.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.445   1.440   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.778   0.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.111   1.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.444   0.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.777   1.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.110   0.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.443   1.440   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.776   0.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.551  -1.434   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.551  -2.874   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.217  -1.434   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.883  -1.434   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.549  -1.434   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.215  -1.434   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -19.881  -1.434   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -22.547  -1.434   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -23.880  -0.662   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -25.213  -1.434   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -26.547  -0.662   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -27.880  -1.434   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -29.213  -0.662   0.000  0.00  0.00           C+0
CONECT    1    2    3    4   16                                             
CONECT    2    1    5                                                       
CONECT    3    1                                                            
CONECT    4    1   33                                                       
CONECT    5    6    2                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9   10    6                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   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                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33    4   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   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   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

Download
3D PDB for NP0341792 (SM(d18:0/18:2(9E,12E)))
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SMILES for NP0341792 (SM(d18:0/18:2(9E,12E)))
[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCC\C=C\C\C=C\CCCCC)[C@H](O)CCCCCCCCCCCCCCC
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INCHI for NP0341792 (SM(d18:0/18:2(9E,12E)))
InChI=1/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,39-40,44H,6-13,15,17-19,22-38H2,1-5H3,(H-,42,45,46,47)/b16-14+,21-20+/t39-,40+/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC41H81N2O6P
Average Mass729.0810 Da
Monoisotopic Mass728.58323 Da
IUPAC Name(2-{[(2S,3R)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienamido]octadecyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2S,3R)-3-hydroxy-2-[(9E,12E)-octadeca-9,12-dienamido]octadecyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCCCCCC\C=C\C\C=C\CCCCC)[C@H](O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,39-40,44H,6-13,15,17-19,22-38H2,1-5H3,(H-,42,45,46,47)/b16-14+,21-20+/t39-,40+/s2
InChI KeyLOHIJJRFCAEEGY-DPDAZBPINA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phosphosphingolipids. These are sphingolipids with a structure based on a sphingoid base that is attached to a phosphate head group. They differ from phosphonospingolipids which have a phosphonate head group.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSphingolipids  
Sub ClassPhosphosphingolipids  
Direct ParentPhosphosphingolipids  
Alternative Parents
Substituents
  • Sphingoid-1-phosphate or derivatives
    • 

  • Phosphocholine
    • 

  • Phosphoethanolamine
    • 

  • Dialkyl phosphate
    • 

  • Fatty acyl
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • N-acyl-amine
    • 

  • Fatty amide
    • 

  • Tetraalkylammonium salt
    • 

  • Quaternary ammonium salt
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organic zwitterion
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • 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
logP7.35ChemAxon
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area107.92 ŲChemAxon
Rotatable Bond Count37ChemAxon
Refractivity224.41 m³·mol⁻¹ChemAxon
Polarizability92.01 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available