NP-MRD: Showing NP-Card for LMG-2 (NP0071456)

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Record Information

Version

1.0

Created at

2022-04-28 16:50:12 UTC

Updated at

2022-04-28 16:50:12 UTC

NP-MRD ID

NP0071456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

LMG-2

Description

(2R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3S,4S,16R)-2-{[(2S)-1,2-dihydroxydocosylidene]amino}-3,4-dihydroxy-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. LMG-2 is found in Luidia maculata. Based on a literature review very few articles have been published on (2R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3S,4S,16R)-2-{[(2S)-1,2-dihydroxydocosylidene]amino}-3,4-dihydroxy-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218502D          

 89 91  0  0  1  0            999 V2000
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M  END

     RDKit          3D

209211  0  0  0  0  0  0  0  0999 V2000
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 75179  1  0
 75180  1  0
 76181  1  0
 76182  1  0
 77183  1  0
 77184  1  0
 78185  1  0
 78186  1  0
 79187  1  0
 79188  1  0
 80189  1  0
 80190  1  0
 81191  1  0
 81192  1  0
 82193  1  0
 82194  1  0
 83195  1  0
 83196  1  0
 84197  1  0
 84198  1  0
 85199  1  0
 85200  1  0
 86201  1  6
 87202  1  0
 87203  1  0
 87204  1  0
 88205  1  0
 88206  1  0
 89207  1  0
 89208  1  0
 89209  1  0
M  END


  Mrv1652304282218502D          

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  1 89  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0071456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCC[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C64H120N2O23/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-45(72)60(81)66-43(51(75)44(71)34-31-28-25-23-20-21-24-27-30-33-41(3)6-2)40-84-61-55(79)54(78)57(49(39-69)86-61)87-62-56(80)59(53(77)48(38-68)85-62)89-64(63(82)83)36-46(73)50(65-42(4)70)58(88-64)52(76)47(74)37-67/h41,43-59,61-62,67-69,71-80H,5-40H2,1-4H3,(H,65,70)(H,66,81)(H,82,83)/t41-,43+,44+,45+,46+,47-,48-,49-,50-,51+,52-,53+,54-,55-,56-,57-,58-,59+,61-,62+,64-/m1/s1

> <INCHI_KEY>
FBAMGQXPRWJSMK-VAMHRSGLSA-N

> <FORMULA>
C64H120N2O23

> <MOLECULAR_WEIGHT>
1285.655

> <EXACT_MASS>
1284.828188132

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
209

> <JCHEM_AVERAGE_POLARIZABILITY>
148.94493584759778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3S,4S,16R)-3,4-dihydroxy-2-[(2S)-2-hydroxydocosanamido]-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
6.135925660999999

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.810221318609134

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8378647825883356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6326129507222547

> <JCHEM_POLAR_SURFACE_AREA>
413.87

> <JCHEM_REFRACTIVITY>
324.91929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3S,4S,16R)-3,4-dihydroxy-2-[(2S)-2-hydroxydocosanamido]-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      40.491 -11.225   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.824 -10.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.158 -11.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.158 -12.765   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      41.824 -13.535   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      40.491 -12.765   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      39.157 -13.535   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      39.157 -15.075   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.491 -15.845   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      40.491 -17.385   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      39.157 -18.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.823 -17.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.823 -15.845   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      36.490 -15.075   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      36.490 -18.155   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      39.157 -19.695   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      37.823 -20.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.823 -22.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.490 -22.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.156 -22.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.822 -22.775   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.489 -22.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.155 -22.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.821 -22.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.488 -22.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.154 -22.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.820 -22.775   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.486 -22.005   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.153 -22.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.819 -22.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.485 -22.775   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.152 -22.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.152 -20.465   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.818 -22.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.484 -22.005   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      35.156 -20.465   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      36.490 -24.315   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      39.157 -22.775   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      40.491 -22.005   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      40.491 -20.465   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      41.824 -22.775   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.158 -22.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.492 -22.775   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      45.825 -22.005   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      47.159 -22.775   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.493 -22.005   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      49.826 -22.775   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      51.160 -22.005   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      52.494 -22.775   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      53.827 -22.005   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      55.161 -22.775   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      56.495 -22.005   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      57.828 -22.775   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      59.162 -22.005   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      60.496 -22.775   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      61.829 -22.005   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      63.163 -22.775   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      64.497 -22.005   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      65.831 -22.775   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      67.164 -22.005   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      67.164 -20.465   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      41.824 -24.315   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      41.824 -15.075   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      43.158 -15.845   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      44.492 -13.535   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      44.492 -15.075   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      44.492 -10.455   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      41.824  -8.915   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      43.158  -8.145   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      44.148  -6.965   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      45.664  -7.232   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      46.191  -8.680   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      45.201  -9.859   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      43.685  -9.592   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      45.728 -11.306   0.000  0.00  0.00           O+0
HETATM   76  N   UNK     0      47.708  -8.947   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      48.234 -10.394   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      47.245 -11.574   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      49.751 -10.662   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      46.654  -6.053   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      46.128  -4.606   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      47.118  -3.426   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      46.591  -1.979   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      44.611  -4.338   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      48.171  -6.320   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      42.168  -6.965   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      40.651  -7.232   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      42.695  -5.518   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      39.157 -10.455   0.000  0.00  0.00           O+0
CONECT    1    2    6   89                                                  
CONECT    2    1    3   68                                                  
CONECT    3    2    4   67                                                  
CONECT    4    3    5   65                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   63                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   38                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19   21   36                                                  
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   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   20                                                            
CONECT   37   19                                                            
CONECT   38   18   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   62                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   41                                                            
CONECT   63    9   64                                                       
CONECT   64   63                                                            
CONECT   65    4   66                                                       
CONECT   66   65                                                            
CONECT   67    3                                                            
CONECT   68    2   69                                                       
CONECT   69   68   70   74   86                                             
CONECT   70   69   71                                                       
CONECT   71   70   72   80                                                  
CONECT   72   71   73   76                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73   69                                                       
CONECT   75   73                                                            
CONECT   76   72   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   71   81   85                                                  
CONECT   81   80   82   84                                                  
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   81                                                            
CONECT   85   80                                                            
CONECT   86   69   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89    1                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  182    0
END

View in JSmol

Synonyms

Value	Source
(2R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3S,4S,16R)-2-{[(2S)-1,2-dihydroxydocosylidene]amino}-3,4-dihydroxy-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate	Generator

Chemical Formula

C₆₄H₁₂₀N₂O₂₃

Average Mass

1285.6550 Da

Monoisotopic Mass

1284.82819 Da

IUPAC Name

(2R,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3S,4S,16R)-3,4-dihydroxy-2-[(2S)-2-hydroxydocosanamido]-16-methyloctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCC[C@H](C)CC

InChI Identifier

InChI=1S/C64H120N2O23/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-45(72)60(81)66-43(51(75)44(71)34-31-28-25-23-20-21-24-27-30-33-41(3)6-2)40-84-61-55(79)54(78)57(49(39-69)86-61)87-62-56(80)59(53(77)48(38-68)85-62)89-64(63(82)83)36-46(73)50(65-42(4)70)58(88-64)52(76)47(74)37-67/h41,43-59,61-62,67-69,71-80H,5-40H2,1-4H3,(H,65,70)(H,66,81)(H,82,83)/t41-,43+,44+,45+,46+,47-,48-,49-,50-,51+,52-,53+,54-,55-,56-,57-,58-,59+,61-,62+,64-/m1/s1

InChI Key

FBAMGQXPRWJSMK-VAMHRSGLSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Luidia maculata	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Oligosaccharide
Neuraminic acid
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Ketal
Fatty acyl
Pyran
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.71	ALOGPS
logP	6.14	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	413.87 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	324.92 m³·mol⁻¹	ChemAxon
Polarizability	148.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163103935

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for LMG-2 (NP0071456)

MOL for NP0071456 (LMG-2)

3D MOL for NP0071456 (LMG-2)

3D SDF for NP0071456 (LMG-2)

3D-SDF for NP0071456 (LMG-2)

PDB for NP0071456 (LMG-2)

3D PDB for NP0071456 (LMG-2)

SMILES for NP0071456 (LMG-2)

INCHI for NP0071456 (LMG-2)

Structure for NP0071456 (LMG-2)

3D Structure for NP0071456 (LMG-2)