NP-MRD: Showing NP-Card for Tetrahexosylceramide (d18:1/9Z-18:1) (NP0087320)

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Record Information

Version

2.0

Created at

2022-05-11 16:46:24 UTC

Updated at

2022-05-11 16:46:24 UTC

NP-MRD ID

NP0087320

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetrahexosylceramide (d18:1/9Z-18:1)

Description

Tetrahexosylceramide (d18:1/9Z-18:1) Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. Tetrahexosylceramide (d18:1/9Z-18:1) Is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921132D          

109112  0  0  1  0            999 V2000
   10.0026   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605   14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

199202  0  0  0  0  0  0  0  0999 V2000
    4.7637   -1.6942   -7.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16118  1  0
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 15116  1  0
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 14114  1  0
 13111  1  0
 13112  1  0
 12109  1  0
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 11107  1  0
 11108  1  0
 10106  1  0
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  6100  1  0
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  3 93  1  0
  3 94  1  0
  2 91  1  0
  2 92  1  0
  1 88  1  0
  1 89  1  0
  1 90  1  0
M  END


  Mrv1652305221921132D          

109112  0  0  1  0            999 V2000
   10.0026   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0026   14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0026   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0000   14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 84 45  1  0  0  0  0
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 56 85  1  6  0  0  0
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 59 87  1  6  0  0  0
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 50 97  1  1  0  0  0
 51 98  1  1  0  0  0
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 54101  1  1  0  0  0
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 56103  1  6  0  0  0
 57104  1  6  0  0  0
 58105  1  1  0  0  0
 59106  1  1  0  0  0
 60107  1  1  0  0  0
 61108  1  6  0  0  0
 62109  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0087320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(C=CCCCCCCCCCCCCC)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C62H112N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h18-19,30,32,40-45,47-62,65-68,70,72-79H,4-17,20-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1

> <INCHI_KEY>
RAYORSFMGOKRRF-FKPQAJIASA-N

> <FORMULA>
C62H112N2O23

> <MOLECULAR_WEIGHT>
1253.5523

> <EXACT_MASS>
1252.7655879

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
199

> <JCHEM_AVERAGE_POLARIZABILITY>
140.49109191186452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
5.660401294666666

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.003893911342436

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.3587287198273446

> <JCHEM_PKA_STRONGEST_BASIC>
2.6082193442921837

> <JCHEM_POLAR_SURFACE_AREA>
402.01000000000016

> <JCHEM_REFRACTIVITY>
317.89219999999966

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      18.672  35.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672  23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005  23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338  34.650   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338  23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  35.420   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.004  23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  34.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.670  23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  35.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337  23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  34.650   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003  23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  35.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  34.650   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  35.420   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  34.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  35.420   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  23.870   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  34.650   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335  23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  33.110   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  32.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  30.800   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  30.030   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000  23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  28.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673  30.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338  30.030   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  26.180   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.339  23.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  23.870   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673  28.490   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338  28.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  28.490   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.000  27.720   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.673  25.410   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.006  27.720   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.672  27.720   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.006  26.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002  26.180   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.337  27.720   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.003  28.490   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.337  26.180   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.672  26.180   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.339  26.180   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.335  26.180   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      22.673  23.870   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      -0.000  26.180   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0      21.339  30.800   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      18.672  30.800   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.335  30.800   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      10.669  23.100   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      21.339  21.560   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.667  23.100   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -1.334  28.490   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      25.340  28.490   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      20.005  28.490   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      25.340  25.410   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       9.336  25.410   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      14.670  28.490   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       6.668  23.870   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      12.003  30.030   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      17.338  23.870   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       4.001  25.410   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      21.339  27.720   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      16.004  27.720   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       5.335  27.720   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      10.669  26.180   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       9.336  28.490   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      14.670  25.410   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      20.005  25.410   0.000  0.00  0.00           O+0
HETATM   88  H   UNK     0       2.667  24.640   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.000  24.640   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      24.006  29.260   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      18.672  29.260   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.002  29.260   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      13.337  24.640   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      24.006  24.640   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      25.340  26.950   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      20.005  26.950   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      22.673  26.950   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.336  26.950   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      14.670  26.950   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.002  24.640   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      13.337  29.260   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      18.672  24.640   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.668  26.950   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      12.003  26.950   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      17.338  26.950   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      21.339  24.640   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.335  24.640   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.669  29.260   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      16.004  24.640   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   39                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   20                                                       
CONECT   18   16   19                                                       
CONECT   19   18   21                                                       
CONECT   20   17   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   41                                                       
CONECT   33   31   46                                                       
CONECT   34   42   65                                                       
CONECT   35   43   66                                                       
CONECT   36   44   67                                                       
CONECT   37   45   68                                                       
CONECT   38   40   80                                                       
CONECT   39    3   63   69                                                  
CONECT   40   38   41   64   88                                             
CONECT   41   32   40   70   89                                             
CONECT   42   34   48   81   90                                             
CONECT   43   35   49   82   91                                             
CONECT   44   36   56   83   92                                             
CONECT   45   37   57   84   93                                             
CONECT   46   33   64   71                                                  
CONECT   47   50   59   63   94                                             
CONECT   48   42   50   72   95                                             
CONECT   49   43   58   73   96                                             
CONECT   50   47   48   74   97                                             
CONECT   51   53   56   75   98                                             
CONECT   52   54   57   76   99                                             
CONECT   53   51   60   77  100                                             
CONECT   54   52   61   78  101                                             
CONECT   55   58   62   79  102                                             
CONECT   56   44   51   85  103                                             
CONECT   57   45   52   86  104                                             
CONECT   58   49   55   87  105                                             
CONECT   59   47   81   87  106                                             
CONECT   60   53   80   83  107                                             
CONECT   61   54   84   85  108                                             
CONECT   62   55   82   86  109                                             
CONECT   63   39   47                                                       
CONECT   64   40   46                                                       
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   39                                                            
CONECT   70   41                                                            
CONECT   71   46                                                            
CONECT   72   48                                                            
CONECT   73   49                                                            
CONECT   74   50                                                            
CONECT   75   51                                                            
CONECT   76   52                                                            
CONECT   77   53                                                            
CONECT   78   54                                                            
CONECT   79   55                                                            
CONECT   80   38   60                                                       
CONECT   81   42   59                                                       
CONECT   82   43   62                                                       
CONECT   83   44   60                                                       
CONECT   84   45   61                                                       
CONECT   85   56   61                                                       
CONECT   86   57   62                                                       
CONECT   87   58   59                                                       
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
CONECT   96   49                                                            
CONECT   97   50                                                            
CONECT   98   51                                                            
CONECT   99   52                                                            
CONECT  100   53                                                            
CONECT  101   54                                                            
CONECT  102   55                                                            
CONECT  103   56                                                            
CONECT  104   57                                                            
CONECT  105   58                                                            
CONECT  106   59                                                            
CONECT  107   60                                                            
CONECT  108   61                                                            
CONECT  109   62                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  224    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₁₁₂N₂O₂₃

Average Mass

1253.5523 Da

Monoisotopic Mass

1252.76559 Da

IUPAC Name

N-[(2S,3R)-1-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-5-{[(2R,3R,4S,5S,6R)-4-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(C=CCCCCCCCCCCCCC)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]4([H])N=C(C)O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C62H112N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-53(77)51(75)56(44(36-67)83-60)85-61-54(78)52(76)57(45(37-68)84-61)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)48(72)42(34-65)81-59/h18-19,30,32,40-45,47-62,65-68,70,72-79H,4-17,20-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51+,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62+/m0/s1

InChI Key

RAYORSFMGOKRRF-FKPQAJIASA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosyl-N-acylsphingosines

Alternative Parents

Substituents

Glycosyl-n-acylsphingosine
Oligosaccharide
N-acyl-alpha-hexosamine
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
N-acyl-amine
Fatty amide
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
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	4.06	ALOGPS
logP	5.66	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.36	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	402.01 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	317.89 m³·mol⁻¹	ChemAxon
Polarizability	140.49 Å³	ChemAxon
Number of Rings	4	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

FDB023546

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tetrahexosylceramide (d18:1/9Z-18:1) (NP0087320)

MOL for NP0087320 (Tetrahexosylceramide (d18:1/9Z-18:1))

3D MOL for NP0087320 (Tetrahexosylceramide (d18:1/9Z-18:1))

3D SDF for NP0087320 (Tetrahexosylceramide (d18:1/9Z-18:1))

3D-SDF for NP0087320 (Tetrahexosylceramide (d18:1/9Z-18:1))

PDB for NP0087320 (Tetrahexosylceramide (d18:1/9Z-18:1))

3D PDB for NP0087320 (Tetrahexosylceramide (d18:1/9Z-18:1))

SMILES for NP0087320 (Tetrahexosylceramide (d18:1/9Z-18:1))

INCHI for NP0087320 (Tetrahexosylceramide (d18:1/9Z-18:1))

Structure for NP0087320 (Tetrahexosylceramide (d18:1/9Z-18:1))

3D Structure for NP0087320 (Tetrahexosylceramide (d18:1/9Z-18:1))