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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:22:09 UTC

Update Date

2022-03-07 02:53:47 UTC

HMDB ID

HMDB0033621

Secondary Accession Numbers

HMDB33621

Metabolite Identification

Common Name

Araliacerebroside

Description

Araliacerebroside 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. Based on a literature review a significant number of articles have been published on Araliacerebroside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241211022D          

 51 51  0  0  0  0            999 V2000
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   -6.5533   -5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0020   -4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9505   -4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488   -4.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8989   -4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 22  1  0  0  0  0
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 22 23  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 43 50  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0033621
     RDKit          3D
Araliacerebroside
128128  0  0  0  0  0  0  0  0999 V2000
   -3.7143   -1.4889   -5.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -0.6414   -5.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8305    2.1130   -2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3729   -0.6060    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9199   -2.7195    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241211022D          

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M  END
> <DATABASE_ID>
HMDB0033621

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\C=C\CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C40H77NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)35(45)31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)41-39(49)33(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,31-38,40,42-48H,3-18,20,22-30H2,1-2H3,(H,41,49)/b21-19+

> <INCHI_KEY>
AYBHLNMQTQBJBX-XUTLUUPISA-N

> <FORMULA>
C40H77NO10

> <MOLECULAR_WEIGHT>
732.0401

> <EXACT_MASS>
731.554747689

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
89.72387783163629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(8E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxyhexadecanamide

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
6.992642510333331

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.607567979535755

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.040758659985501

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834177580157

> <JCHEM_POLAR_SURFACE_AREA>
189.16999999999996

> <JCHEM_REFRACTIVITY>
201.19670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(8E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxyhexadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033621
     RDKit          3D
Araliacerebroside
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   -1.9518   -0.8739   -7.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    0.5669   -6.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    1.1742   -7.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    1.6313   -5.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5423    2.9888   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    2.5963   -4.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.2102   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    1.2235   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.1763   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -0.7900   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -3.1217    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -4.2485   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -3.4179   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -5.5335    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -2.2955   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -3.0623    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -1.0641    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -0.0938    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    0.6216   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8678    3.2598   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    5.4428    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    5.6665    3.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    5.3198    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    4.2870    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    2.2898    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    3.2134    3.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    4.1850    4.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    2.9664    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    1.1021    4.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724    2.0020    6.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    2.1485    5.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    3.1469    6.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.9966    7.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    1.2250    7.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -0.4969    5.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -0.2755    5.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -1.1810    8.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -1.4980    8.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -2.9985    6.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -3.5653    7.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -2.0280    5.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -2.5062    6.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -4.4026    4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -4.9170    6.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -3.8361    5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -3.2546    4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -5.7208    3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -5.2136    3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -6.6444    5.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -6.0185    6.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -7.3102    4.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -11.296 -10.813   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.233 -10.157   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.233  -9.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.204  -8.474   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.270  -9.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.241  -8.474   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.304  -9.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.278  -8.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.278  -7.352   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.341  -6.791   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.312  -7.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.379  -6.791   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.350  -7.352   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.416  -6.791   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.387  -7.352   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.387  -8.474   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.576  -3.892   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.576  -5.109   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.453  -5.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.453  -6.791   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.576  -7.352   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.387  -5.014   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.387  -3.892   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.320  -3.331   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.985  -2.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.502  -2.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.903  -0.517   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.390  -0.116   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.791   1.371   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.278   1.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.680   3.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.167   3.661   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.568   5.148   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.055   5.549   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.456   7.036   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.943   7.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.345   8.924   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.831   9.326   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.233  10.813   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.076  -1.315   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.120  -3.892   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.891  -5.230   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.435  -5.230   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.207  -3.892   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.435  -2.557   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.891  -2.557   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.207  -1.219   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.435   0.118   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.750  -3.892   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.207  -6.568   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.120  -6.568   0.000  0.00  0.00           O+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   20                                                  
CONECT   16   15                                                            
CONECT   17   18   41                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   40                                                  
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                                                       
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                                                            
CONECT   40   25                                                            
CONECT   41   17   42   46                                                  
CONECT   42   41   43   51                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47                                                  
CONECT   46   41   45                                                       
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   44                                                            
CONECT   50   43                                                            
CONECT   51   42                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

COMPND    HMDB0033621
HETATM    1  C1  UNL     1      -3.714  -1.489  -5.478  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.464  -0.641  -5.248  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.072  -0.075  -6.585  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.845   0.780  -6.539  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.373   0.036  -6.028  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.726  -1.135  -6.857  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.109  -0.991  -8.234  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.306  -0.385  -8.799  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.635  -0.993  -8.626  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.316  -1.054  -7.369  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.050  -0.560  -6.198  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.942  -0.774  -4.992  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.480   0.509  -4.481  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.517   1.533  -4.035  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.667   1.013  -2.892  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.566   0.647  -1.841  1.00  0.00           O  
HETATM   17  C16 UNL     1       2.830   2.113  -2.306  1.00  0.00           C  
HETATM   18  O2  UNL     1       1.869   2.636  -3.125  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.269   1.669  -0.970  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.152   0.682  -1.126  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.689   0.317   0.113  1.00  0.00           O  
HETATM   22  C19 UNL     1      -0.373  -0.606   0.028  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.036  -1.757   0.632  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.920  -2.720   0.837  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.633  -3.858  -0.150  1.00  0.00           C  
HETATM   26  O5  UNL     1      -1.550  -4.886  -0.021  1.00  0.00           O  
HETATM   27  C22 UNL     1      -2.331  -2.298   0.598  1.00  0.00           C  
HETATM   28  O6  UNL     1      -3.165  -3.215   1.271  1.00  0.00           O  
HETATM   29  C23 UNL     1      -2.540  -0.951   1.241  1.00  0.00           C  
HETATM   30  O7  UNL     1      -3.857  -0.516   1.180  1.00  0.00           O  
HETATM   31  C24 UNL     1      -1.563   0.050   0.671  1.00  0.00           C  
HETATM   32  O8  UNL     1      -1.131   0.962   1.605  1.00  0.00           O  
HETATM   33  N1  UNL     1       1.746   2.835  -0.247  1.00  0.00           N  
HETATM   34  C25 UNL     1       2.426   3.348   0.877  1.00  0.00           C  
HETATM   35  O9  UNL     1       3.500   2.723   1.208  1.00  0.00           O  
HETATM   36  C26 UNL     1       2.035   4.500   1.678  1.00  0.00           C  
HETATM   37  O10 UNL     1       3.035   4.826   2.625  1.00  0.00           O  
HETATM   38  C27 UNL     1       0.762   4.358   2.463  1.00  0.00           C  
HETATM   39  C28 UNL     1       0.737   3.225   3.437  1.00  0.00           C  
HETATM   40  C29 UNL     1       1.843   3.234   4.448  1.00  0.00           C  
HETATM   41  C30 UNL     1       1.667   2.067   5.410  1.00  0.00           C  
HETATM   42  C31 UNL     1       0.415   2.169   6.234  1.00  0.00           C  
HETATM   43  C32 UNL     1       0.229   1.027   7.196  1.00  0.00           C  
HETATM   44  C33 UNL     1       0.069  -0.307   6.491  1.00  0.00           C  
HETATM   45  C34 UNL     1      -0.081  -1.426   7.482  1.00  0.00           C  
HETATM   46  C35 UNL     1      -0.313  -2.776   6.869  1.00  0.00           C  
HETATM   47  C36 UNL     1      -1.614  -2.777   6.078  1.00  0.00           C  
HETATM   48  C37 UNL     1      -1.857  -4.172   5.487  1.00  0.00           C  
HETATM   49  C38 UNL     1      -3.172  -4.070   4.756  1.00  0.00           C  
HETATM   50  C39 UNL     1      -3.582  -5.364   4.113  1.00  0.00           C  
HETATM   51  C40 UNL     1      -3.701  -6.418   5.203  1.00  0.00           C  
HETATM   52  H1  UNL     1      -4.346  -0.922  -6.195  1.00  0.00           H  
HETATM   53  H2  UNL     1      -3.323  -2.422  -5.984  1.00  0.00           H  
HETATM   54  H3  UNL     1      -4.218  -1.755  -4.544  1.00  0.00           H  
HETATM   55  H4  UNL     1      -2.726   0.135  -4.515  1.00  0.00           H  
HETATM   56  H5  UNL     1      -1.725  -1.309  -4.813  1.00  0.00           H  
HETATM   57  H6  UNL     1      -1.952  -0.874  -7.341  1.00  0.00           H  
HETATM   58  H7  UNL     1      -2.908   0.567  -6.926  1.00  0.00           H  
HETATM   59  H8  UNL     1      -0.660   1.174  -7.552  1.00  0.00           H  
HETATM   60  H9  UNL     1      -1.018   1.631  -5.867  1.00  0.00           H  
HETATM   61  H10 UNL     1       1.145   0.808  -5.923  1.00  0.00           H  
HETATM   62  H11 UNL     1       0.141  -0.322  -5.000  1.00  0.00           H  
HETATM   63  H12 UNL     1      -0.163  -1.852  -6.823  1.00  0.00           H  
HETATM   64  H13 UNL     1       1.498  -1.729  -6.280  1.00  0.00           H  
HETATM   65  H14 UNL     1       0.167  -0.606  -8.816  1.00  0.00           H  
HETATM   66  H15 UNL     1       1.100  -2.076  -8.675  1.00  0.00           H  
HETATM   67  H16 UNL     1       2.130  -0.339  -9.940  1.00  0.00           H  
HETATM   68  H17 UNL     1       2.431   0.709  -8.521  1.00  0.00           H  
HETATM   69  H18 UNL     1       4.344  -0.402  -9.347  1.00  0.00           H  
HETATM   70  H19 UNL     1       3.640  -2.043  -9.126  1.00  0.00           H  
HETATM   71  H20 UNL     1       5.292  -1.651  -7.376  1.00  0.00           H  
HETATM   72  H21 UNL     1       3.182   0.046  -6.083  1.00  0.00           H  
HETATM   73  H22 UNL     1       5.784  -1.415  -5.305  1.00  0.00           H  
HETATM   74  H23 UNL     1       4.313  -1.305  -4.258  1.00  0.00           H  
HETATM   75  H24 UNL     1       6.226   0.899  -5.220  1.00  0.00           H  
HETATM   76  H25 UNL     1       6.126   0.249  -3.584  1.00  0.00           H  
HETATM   77  H26 UNL     1       5.103   2.405  -3.628  1.00  0.00           H  
HETATM   78  H27 UNL     1       3.876   1.930  -4.845  1.00  0.00           H  
HETATM   79  H28 UNL     1       3.070   0.149  -3.125  1.00  0.00           H  
HETATM   80  H29 UNL     1       5.171   1.436  -1.768  1.00  0.00           H  
HETATM   81  H30 UNL     1       3.542   2.989  -2.066  1.00  0.00           H  
HETATM   82  H31 UNL     1       2.088   2.596  -4.085  1.00  0.00           H  
HETATM   83  H32 UNL     1       3.082   1.210  -0.381  1.00  0.00           H  
HETATM   84  H33 UNL     1       0.305   1.223  -1.638  1.00  0.00           H  
HETATM   85  H34 UNL     1       1.442  -0.176  -1.766  1.00  0.00           H  
HETATM   86  H35 UNL     1      -0.531  -0.790  -1.055  1.00  0.00           H  
HETATM   87  H36 UNL     1      -0.805  -3.122   1.862  1.00  0.00           H  
HETATM   88  H37 UNL     1       0.379  -4.249  -0.070  1.00  0.00           H  
HETATM   89  H38 UNL     1      -0.817  -3.418  -1.175  1.00  0.00           H  
HETATM   90  H39 UNL     1      -1.350  -5.533   0.680  1.00  0.00           H  
HETATM   91  H40 UNL     1      -2.597  -2.295  -0.482  1.00  0.00           H  
HETATM   92  H41 UNL     1      -4.112  -3.062   0.984  1.00  0.00           H  
HETATM   93  H42 UNL     1      -2.286  -1.064   2.324  1.00  0.00           H  
HETATM   94  H43 UNL     1      -4.087  -0.094   0.330  1.00  0.00           H  
HETATM   95  H44 UNL     1      -2.098   0.622  -0.115  1.00  0.00           H  
HETATM   96  H45 UNL     1      -1.610   0.919   2.470  1.00  0.00           H  
HETATM   97  H46 UNL     1       0.868   3.260  -0.591  1.00  0.00           H  
HETATM   98  H47 UNL     1       1.964   5.443   1.048  1.00  0.00           H  
HETATM   99  H48 UNL     1       2.765   5.666   3.066  1.00  0.00           H  
HETATM  100  H49 UNL     1       0.581   5.320   3.024  1.00  0.00           H  
HETATM  101  H50 UNL     1      -0.100   4.287   1.746  1.00  0.00           H  
HETATM  102  H51 UNL     1       0.895   2.290   2.828  1.00  0.00           H  
HETATM  103  H52 UNL     1      -0.273   3.213   3.901  1.00  0.00           H  
HETATM  104  H53 UNL     1       1.965   4.185   4.983  1.00  0.00           H  
HETATM  105  H54 UNL     1       2.786   2.966   3.871  1.00  0.00           H  
HETATM  106  H55 UNL     1       1.638   1.102   4.854  1.00  0.00           H  
HETATM  107  H56 UNL     1       2.572   2.002   6.078  1.00  0.00           H  
HETATM  108  H57 UNL     1      -0.463   2.149   5.547  1.00  0.00           H  
HETATM  109  H58 UNL     1       0.466   3.147   6.767  1.00  0.00           H  
HETATM  110  H59 UNL     1       0.985   0.997   7.981  1.00  0.00           H  
HETATM  111  H60 UNL     1      -0.753   1.225   7.719  1.00  0.00           H  
HETATM  112  H61 UNL     1       0.991  -0.497   5.914  1.00  0.00           H  
HETATM  113  H62 UNL     1      -0.761  -0.275   5.759  1.00  0.00           H  
HETATM  114  H63 UNL     1      -0.968  -1.181   8.113  1.00  0.00           H  
HETATM  115  H64 UNL     1       0.831  -1.498   8.141  1.00  0.00           H  
HETATM  116  H65 UNL     1       0.529  -2.998   6.151  1.00  0.00           H  
HETATM  117  H66 UNL     1      -0.319  -3.565   7.637  1.00  0.00           H  
HETATM  118  H67 UNL     1      -1.612  -2.028   5.267  1.00  0.00           H  
HETATM  119  H68 UNL     1      -2.446  -2.506   6.770  1.00  0.00           H  
HETATM  120  H69 UNL     1      -1.021  -4.403   4.808  1.00  0.00           H  
HETATM  121  H70 UNL     1      -1.909  -4.917   6.308  1.00  0.00           H  
HETATM  122  H71 UNL     1      -3.954  -3.836   5.527  1.00  0.00           H  
HETATM  123  H72 UNL     1      -3.119  -3.255   4.007  1.00  0.00           H  
HETATM  124  H73 UNL     1      -2.896  -5.721   3.320  1.00  0.00           H  
HETATM  125  H74 UNL     1      -4.596  -5.214   3.662  1.00  0.00           H  
HETATM  126  H75 UNL     1      -2.679  -6.644   5.571  1.00  0.00           H  
HETATM  127  H76 UNL     1      -4.274  -6.019   6.069  1.00  0.00           H  
HETATM  128  H77 UNL     1      -4.235  -7.310   4.837  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   11   71
CONECT   11   12   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   17   79
CONECT   16   80
CONECT   17   18   19   81
CONECT   18   82
CONECT   19   20   33   83
CONECT   20   21   84   85
CONECT   21   22
CONECT   22   23   31   86
CONECT   23   24
CONECT   24   25   27   87
CONECT   25   26   88   89
CONECT   26   90
CONECT   27   28   29   91
CONECT   28   92
CONECT   29   30   31   93
CONECT   30   94
CONECT   31   32   95
CONECT   32   96
CONECT   33   34   97
CONECT   34   35   35   36
CONECT   36   37   38   98
CONECT   37   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46   47  116  117
CONECT   47   48  118  119
CONECT   48   49  120  121
CONECT   49   50  122  123
CONECT   50   51  124  125
CONECT   51  126  127  128
END

HMDB0033621
     RDKit          3D
Araliacerebroside
128128  0  0  0  0  0  0  0  0999 V2000
   -3.7143   -1.4889   -5.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -0.6414   -5.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.0747   -6.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    0.7801   -6.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732    0.0358   -6.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -1.1353   -6.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -0.9906   -8.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -0.3851   -8.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -0.9933   -8.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -1.0541   -7.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.5601   -6.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -0.7740   -4.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802    0.5085   -4.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174    1.5332   -4.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6666    1.0126   -2.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.6471   -1.8413 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    2.1130   -2.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    2.6362   -3.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    1.6692   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    0.6819   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895    0.3174    0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -0.6060    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363   -1.7573    0.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -2.7195    0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -3.8583   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -4.8858   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -2.2983    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -3.2148    1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -0.9511    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -0.5165    1.1796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    0.0502    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    0.9623    1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.8348   -0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    3.3483    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.7229    1.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    4.5001    1.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    4.8258    2.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    4.3577    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.2246    3.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430    3.2344    4.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    2.0675    5.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    2.1685    6.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    1.0271    7.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692   -0.3068    6.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -1.4256    7.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132   -2.7761    6.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   -2.7769    6.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -4.1718    5.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -4.0701    4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -5.3637    4.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006   -6.4185    5.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460   -0.9219   -6.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -2.4224   -5.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -1.7552   -4.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    0.1347   -4.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252   -1.3086   -4.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518   -0.8739   -7.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    0.5669   -6.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    1.1742   -7.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    1.6313   -5.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452    0.8077   -5.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -0.3224   -5.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -1.8524   -6.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -1.7294   -6.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -0.6063   -8.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -2.0758   -8.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299   -0.3393   -9.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.7095   -8.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438   -0.4018   -9.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -2.0426   -9.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921   -1.6509   -7.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    0.0456   -6.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -1.4147   -5.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127   -1.3052   -4.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261    0.8993   -5.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    0.2488   -3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    2.4052   -3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    1.9299   -4.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    0.1489   -3.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    1.4356   -1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    2.9888   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    2.5963   -4.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.2102   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    1.2235   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.1763   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -0.7900   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -3.1217    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -4.2485   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -3.4179   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -5.5335    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -2.2955   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -3.0623    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2857   -1.0641    2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -0.0938    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    0.6216   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    0.9188    2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    3.2598   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    5.4428    1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    5.6665    3.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811    5.3198    3.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    4.2870    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953    2.2898    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    3.2134    3.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645    4.1850    4.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    2.9664    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    1.1021    4.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724    2.0020    6.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    2.1485    5.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    3.1469    6.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.9966    7.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    1.2250    7.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -0.4969    5.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7605   -0.2755    5.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -1.1810    8.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -1.4980    8.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -2.9985    6.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189   -3.5653    7.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -2.0280    5.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -2.5062    6.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -4.4026    4.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -4.9170    6.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -3.8361    5.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -3.2546    4.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963   -5.7208    3.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960   -5.2136    3.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789   -6.6444    5.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -6.0185    6.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -7.3102    4.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[(8E)-3,4-Dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxyhexadecanimidate	HMDB

Chemical Formula

C₄₀H₇₇NO₁₀

Average Molecular Weight

732.0401

Monoisotopic Molecular Weight

731.554747689

IUPAC Name

N-[(8E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxyhexadecanamide

Traditional Name

N-[(8E)-3,4-dihydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-8-en-2-yl]-2-hydroxyhexadecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\C=C\CCCCCCCCC

InChI Identifier

InChI=1S/C40H77NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)35(45)31(30-50-40-38(48)37(47)36(46)34(29-42)51-40)41-39(49)33(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,31-38,40,42-48H,3-18,20,22-30H2,1-2H3,(H,41,49)/b21-19+

InChI Key

AYBHLNMQTQBJBX-XUTLUUPISA-N

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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty amide
Fatty acyl
Monosaccharide
N-acyl-amine
Oxane
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Touch

Smooth (HMDB: HMDB0033621)

Disposition

Biological location

Cell membrane (HMDB: HMDB0033621)

Cellular substructure

Organelle

Endosome

Endosome (HMDB: HMDB0033621)

Extracellular (HMDB: HMDB0033621)
Membrane (HMDB: HMDB0033621)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033621)

Source

Endogenous

Endogenous (HMDB: HMDB0033621)

Plant

Plant (HMDB: HMDB0033621)

Animal

Animal (HMDB: HMDB0033621)

Exogenous

Food

Food (HMDB: HMDB0033621)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033621)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033621)

Cellular process

Cell signaling (HMDB: HMDB0033621)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033621)

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 - 216 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0068 g/L	ALOGPS
logP	5.81	ALOGPS
logP	6.99	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.17 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	201.2 m³·mol⁻¹	ChemAxon
Polarizability	89.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	282.21	31661259
DarkChem	[M-H]-	270.55	31661259
DeepCCS	[M+H]+	282.263	30932474
DeepCCS	[M-H]-	279.868	30932474
DeepCCS	[M-2H]-	312.917	30932474
DeepCCS	[M+Na]+	288.176	30932474
AllCCS	[M+H]+	283.4	32859911
AllCCS	[M+H-H2O]+	283.3	32859911
AllCCS	[M+NH4]+	283.4	32859911
AllCCS	[M+Na]+	283.4	32859911
AllCCS	[M-H]-	276.8	32859911
AllCCS	[M+Na-2H]-	281.3	32859911
AllCCS	[M+HCOO]-	286.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Araliacerebroside	CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\C=C\CCCCCCCCC	3639.5	Standard polar	33892256
Araliacerebroside	CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\C=C\CCCCCCCCC	4730.9	Standard non polar	33892256
Araliacerebroside	CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC\C=C\CCCCCCCCC	5397.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Araliacerebroside GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 10V, Positive-QTOF	splash10-01t9-0110930600-e52fe4bbbbdec146acc2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 20V, Positive-QTOF	splash10-03ka-0797850100-f13a0da4ab3de324f5e3	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 40V, Positive-QTOF	splash10-0002-1890303000-661263081770cf68484a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 10V, Negative-QTOF	splash10-0gx0-1440260900-709f8f4f45dca1b6774c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 20V, Negative-QTOF	splash10-03fr-3790520400-df500de4821c0ad876a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 40V, Negative-QTOF	splash10-05i3-9453011000-0eb7f909698d16836e99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 10V, Positive-QTOF	splash10-01q9-4010151900-8b84c3c556e6272ce3c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 20V, Positive-QTOF	splash10-0kaj-9333064400-6d2651325ff42e9e8d60	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 40V, Positive-QTOF	splash10-052f-9310011000-1be17a04c5f6585bf5c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 10V, Negative-QTOF	splash10-001i-0000000900-bd20c63fdccfc12a22e6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 20V, Negative-QTOF	splash10-02e9-6135585900-d09145671d78b8a8f0c8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Araliacerebroside 40V, Negative-QTOF	splash10-08fr-9138120000-cc08910e38953dad478e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011709

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

131751463

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
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Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
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Showing metabocard for Araliacerebroside (HMDB0033621)

MOL for HMDB0033621 (Araliacerebroside)

3D MOL for HMDB0033621 (Araliacerebroside)

3D SDF for HMDB0033621 (Araliacerebroside)

3D-SDF for HMDB0033621 (Araliacerebroside)

PDB for HMDB0033621 (Araliacerebroside)

3D PDB for HMDB0033621 (Araliacerebroside)

SMILES for HMDB0033621 (Araliacerebroside)

INCHI for HMDB0033621 (Araliacerebroside)

Structure for HMDB0033621 (Araliacerebroside)

3D Structure for HMDB0033621 (Araliacerebroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra