NP-MRD: Showing NP-Card for Trihexosylceramide (d18:1/25:0) (NP0087257)

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Record Information

Version

2.0

Created at

2022-05-11 16:44:31 UTC

Updated at

2022-05-11 16:44:31 UTC

NP-MRD ID

NP0087257

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trihexosylceramide (d18:1/25:0)

Description

Trihexosylceramide (d18:1/25:0) 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. Trihexosylceramide (d18:1/25:0) Is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921092D          

 80 82  0  0  0  0            999 V2000
  -11.4630   19.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1563   17.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4103   17.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0389   18.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322   17.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2930   19.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   17.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6148   18.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   17.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8689   19.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   17.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8839   16.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7483   18.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2861   17.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9643   16.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7102   17.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5918   19.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125   16.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779   19.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2549   16.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722   17.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3065   18.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6101   19.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3227   17.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   18.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9847   18.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9481   18.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1203   19.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9330   15.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   16.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   19.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7306   18.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5950   16.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986   17.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8824   18.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1031   16.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066   16.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0342   18.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  9  7  1  0  0  0  0
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M  END

     RDKit          3D

195197  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652305221921092D          

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    2.0999   18.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   17.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   19.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   16.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   19.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   16.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   19.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125   16.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3378   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779   19.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2549   16.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722   17.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262   17.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   16.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3065   18.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6101   19.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3227   17.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   18.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9847   18.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9168   17.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204   17.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1364   18.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1709   16.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745   17.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4583   18.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882   18.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0686   17.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7963   17.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4927   17.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7123   18.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   18.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1203   19.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998   20.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9330   15.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   16.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   19.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7306   18.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5950   16.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986   17.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8824   18.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1031   16.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4066   16.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5261   19.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504   17.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5606   18.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8641   18.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6445   17.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7468   17.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342   18.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  2  0  0  0  0
 39 37  1  0  0  0  0
 44 43  1  0  0  0  0
 38 45  1  4  0  0  0
 45 44  1  0  0  0  0
 46 40  1  0  0  0  0
 47 41  1  0  0  0  0
 48 42  1  0  0  0  0
 49 39  1  0  0  0  0
 50 46  1  0  0  0  0
 51 50  1  0  0  0  0
 54 51  1  0  0  0  0
 55 52  1  0  0  0  0
 56 53  1  0  0  0  0
 57 47  1  0  0  0  0
 57 52  1  0  0  0  0
 58 48  1  0  0  0  0
 58 53  1  0  0  0  0
 59 55  1  0  0  0  0
 60 54  1  0  0  0  0
 61 56  1  0  0  0  0
 62 44  1  4  0  0  0
 62 49  2  0  0  0  0
 63 40  1  0  0  0  0
 64 41  1  0  0  0  0
 65 42  1  0  0  0  0
 66 45  1  0  0  0  0
 67 49  1  0  0  0  0
 68 50  1  0  0  0  0
 69 51  1  0  0  0  0
 70 52  1  0  0  0  0
 71 53  1  0  0  0  0
 72 54  1  0  0  0  0
 73 55  1  0  0  0  0
 74 56  1  0  0  0  0
 75 43  1  0  0  0  0
 75 59  1  0  0  0  0
 76 46  1  0  0  0  0
 76 60  1  0  0  0  0
 77 47  1  0  0  0  0
 77 59  1  0  0  0  0
 78 48  1  0  0  0  0
 78 61  1  0  0  0  0
 79 58  1  0  0  0  0
 79 60  1  0  0  0  0
 80 57  1  0  0  0  0
 80 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087257

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)=NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C61H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-49(67)62-44(45(66)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)43-75-59-55(73)52(70)57(47(41-64)77-59)80-61-56(74)53(71)58(48(42-65)78-61)79-60-54(72)51(69)50(68)46(40-63)76-60/h36,38,44-48,50-61,63-66,68-74H,3-35,37,39-43H2,1-2H3,(H,62,67)

> <INCHI_KEY>
KTCNLGUVWRZEDW-UHFFFAOYSA-N

> <FORMULA>
C61H115NO18

> <MOLECULAR_WEIGHT>
1150.5617

> <EXACT_MASS>
1149.811415881

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
195

> <JCHEM_AVERAGE_POLARIZABILITY>
138.0644420815571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl}pentacosanimidic acid

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
10.373570318666669

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.799728536904567

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.811293115758736

> <JCHEM_PKA_STRONGEST_BASIC>
2.599963757760453

> <JCHEM_POLAR_SURFACE_AREA>
310.50000000000006

> <JCHEM_REFRACTIVITY>
304.9462999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl}pentacosanimidic 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     -21.398  35.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.625  32.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.005  36.190   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.233  32.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.739  35.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.967  32.024   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.347  35.971   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.574  32.682   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.081  35.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.308  31.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.689  35.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.916  32.463   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.423  34.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.650  31.586   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.030  35.532   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.258  32.243   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.764  34.655   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.372  35.313   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.106  34.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.714  35.094   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.448  34.217   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.055  34.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.789  33.997   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.397  34.655   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.131  33.778   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.008  31.366   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.261  34.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.401  32.024   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.527  33.559   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.667  31.147   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.920  34.217   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.059  31.805   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.046  35.751   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.325  30.928   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.439  36.409   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.717  31.586   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.705  35.532   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.983  30.709   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.097  36.190   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      26.832  36.190   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.199  37.067   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.009  30.489   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.895  33.559   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.502  32.901   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.376  31.366   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.705  34.655   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.072  35.532   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.136  32.024   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.363  35.313   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.971  33.778   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.845  32.243   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.211  33.120   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.655  34.217   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.452  31.586   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.819  32.463   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.389  35.094   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.338  34.655   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.528  32.682   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      14.553  33.340   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.186  32.463   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.996  34.436   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0       9.236  33.778   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0      28.225  36.848   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      14.933  37.944   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      22.275  29.612   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      11.642  30.489   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.756  35.971   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      29.364  34.436   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      29.111  31.366   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      18.477  32.243   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      24.047  34.874   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      26.326  30.051   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      15.692  30.928   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      21.515  36.629   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      13.161  32.682   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      25.313  33.997   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      14.680  34.874   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      19.870  32.901   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      23.794  31.805   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      18.731  35.313   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   26                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   27                                                       
CONECT   26   16   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   39                                                       
CONECT   38   36   45                                                       
CONECT   39   37   49                                                       
CONECT   40   46   63                                                       
CONECT   41   47   64                                                       
CONECT   42   48   65                                                       
CONECT   43   44   75                                                       
CONECT   44   43   45   62                                                  
CONECT   45   38   44   66                                                  
CONECT   46   40   50   76                                                  
CONECT   47   41   57   77                                                  
CONECT   48   42   58   78                                                  
CONECT   49   39   62   67                                                  
CONECT   50   46   51   68                                                  
CONECT   51   50   54   69                                                  
CONECT   52   55   57   70                                                  
CONECT   53   56   58   71                                                  
CONECT   54   51   60   72                                                  
CONECT   55   52   59   73                                                  
CONECT   56   53   61   74                                                  
CONECT   57   47   52   80                                                  
CONECT   58   48   53   79                                                  
CONECT   59   55   75   77                                                  
CONECT   60   54   76   79                                                  
CONECT   61   56   78   80                                                  
CONECT   62   44   49                                                       
CONECT   63   40                                                            
CONECT   64   41                                                            
CONECT   65   42                                                            
CONECT   66   45                                                            
CONECT   67   49                                                            
CONECT   68   50                                                            
CONECT   69   51                                                            
CONECT   70   52                                                            
CONECT   71   53                                                            
CONECT   72   54                                                            
CONECT   73   55                                                            
CONECT   74   56                                                            
CONECT   75   43   59                                                       
CONECT   76   46   60                                                       
CONECT   77   47   59                                                       
CONECT   78   48   61                                                       
CONECT   79   58   60                                                       
CONECT   80   57   61                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₁H₁₁₅NO₁₈

Average Mass

1150.5617 Da

Monoisotopic Mass

1149.81142 Da

IUPAC Name

N-{1-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-hydroxyoctadec-4-en-2-yl}pentacosanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(O)=NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C61H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-49(67)62-44(45(66)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)43-75-59-55(73)52(70)57(47(41-64)77-59)80-61-56(74)53(71)58(48(42-65)78-61)79-60-54(72)51(69)50(68)46(40-63)76-60/h36,38,44-48,50-61,63-66,68-74H,3-35,37,39-43H2,1-2H3,(H,62,67)

InChI Key

KTCNLGUVWRZEDW-UHFFFAOYSA-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 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
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Acetal
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Organopnictogen compound
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	6.29	ALOGPS
logP	10.37	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	5.81	ChemAxon
pKa (Strongest Basic)	2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	310.5 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	304.95 m³·mol⁻¹	ChemAxon
Polarizability	138.06 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

FDB023479

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

73657647

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Trihexosylceramide (d18:1/25:0) (NP0087257)

MOL for NP0087257 (Trihexosylceramide (d18:1/25:0))

3D MOL for NP0087257 (Trihexosylceramide (d18:1/25:0))

3D SDF for NP0087257 (Trihexosylceramide (d18:1/25:0))

3D-SDF for NP0087257 (Trihexosylceramide (d18:1/25:0))

PDB for NP0087257 (Trihexosylceramide (d18:1/25:0))

3D PDB for NP0087257 (Trihexosylceramide (d18:1/25:0))

SMILES for NP0087257 (Trihexosylceramide (d18:1/25:0))

INCHI for NP0087257 (Trihexosylceramide (d18:1/25:0))

Structure for NP0087257 (Trihexosylceramide (d18:1/25:0))

3D Structure for NP0087257 (Trihexosylceramide (d18:1/25:0))