NP-MRD: Showing NP-Card for n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid (NP0197955)

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Record Information

Version

1.0

Created at

2022-09-04 16:19:04 UTC

Updated at

2022-09-04 16:19:04 UTC

NP-MRD ID

NP0197955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid

Description

N-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. Based on a literature review very few articles have been published on N-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042218192D          

 92 95  0  0  0  0            999 V2000
  -10.0026  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579  -24.7500    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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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END


  Mrv1652309042218192D          

 92 95  0  0  0  0            999 V2000
  -10.0026  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473  -19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -21.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -23.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -24.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -25.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -25.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171  -26.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -25.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -23.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -23.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -23.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 52 61  1  0  0  0  0
 61 62  1  0  0  0  0
 38 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 36 67  1  0  0  0  0
 67 68  1  0  0  0  0
 33 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 31 73  1  0  0  0  0
 73 74  1  0  0  0  0
 28 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(COC1OC(COC2OC(COC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C66H125NO25/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-44(71)62(84)67-42(49(72)43(70)35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-85-63-58(81)55(78)52(75)47(90-63)40-86-64-59(82)56(79)53(76)48(91-64)41-87-66-61(57(80)51(74)46(38-69)89-66)92-65-60(83)54(77)50(73)45(37-68)88-65/h42-61,63-66,68-83H,3-41H2,1-2H3,(H,67,84)

> <INCHI_KEY>
DYFCURYAMUDPOM-UHFFFAOYSA-N

> <FORMULA>
C66H125NO25

> <MOLECULAR_WEIGHT>
1332.708

> <EXACT_MASS>
1331.854068529

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
217

> <JCHEM_AVERAGE_POLARIZABILITY>
154.50964314805253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid

> <JCHEM_LOGP>
6.418210677

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.773943197457175

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.840823157506748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786199591283992

> <JCHEM_POLAR_SURFACE_AREA>
430.11000000000007

> <JCHEM_REFRACTIVITY>
334.6497

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -18.672 -46.200   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338 -45.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004 -46.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670 -45.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337 -46.200   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -45.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669 -46.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -45.430   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -46.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668 -45.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335 -46.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -45.430   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667 -46.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334 -45.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -46.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -45.430   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -46.200   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -45.430   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -46.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -45.430   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002 -46.200   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -45.430   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -46.200   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669 -47.740   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.003 -45.430   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.003 -43.890   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      13.337 -46.200   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      14.670 -45.430   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -46.200   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.338 -45.430   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.672 -46.200   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.005 -45.430   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      21.339 -46.200   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.673 -45.430   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      24.006 -46.200   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      25.340 -45.430   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      25.340 -43.890   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      26.674 -43.120   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.674 -41.580   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      28.007 -40.810   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      28.007 -39.270   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      26.674 -38.500   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      26.674 -36.960   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.340 -36.190   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      24.006 -36.960   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      28.007 -36.190   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      28.007 -34.650   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      29.341 -36.960   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      30.675 -36.190   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      29.341 -38.500   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      30.675 -39.270   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      32.008 -38.500   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      32.008 -36.960   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      33.342 -36.190   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.342 -34.650   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      32.008 -33.880   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      34.676 -36.960   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      36.009 -36.190   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      34.676 -38.500   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      36.009 -39.270   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      33.342 -39.270   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      33.342 -40.810   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      28.007 -43.890   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      29.341 -43.120   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      28.007 -45.430   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      29.341 -46.200   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      26.674 -46.200   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      26.674 -47.740   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      21.339 -47.740   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      22.673 -48.510   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      20.005 -48.510   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      20.005 -50.050   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      18.672 -47.740   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      17.338 -48.510   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      14.670 -43.890   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      13.337 -43.120   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      16.004 -43.120   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      17.338 -43.890   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      16.004 -41.580   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      17.338 -40.810   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      17.338 -39.270   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      18.672 -38.500   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      18.672 -36.960   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      20.005 -36.190   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      20.005 -34.650   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      21.339 -33.880   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      21.339 -32.340   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      22.673 -31.570   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      24.006 -29.260   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      25.340 -26.950   0.000  0.00  0.00           C+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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   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   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   75                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   73                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   69                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   67                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   63                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   52   62                                                  
CONECT   62   61                                                            
CONECT   63   38   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   36   68                                                  
CONECT   68   67                                                            
CONECT   69   33   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   31   74                                                  
CONECT   74   73                                                            
CONECT   75   28   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  190    0
END

View in JSmol

Synonyms

Value	Source
N-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidate	Generator

Chemical Formula

C₆₆H₁₂₅NO₂₅

Average Mass

1332.7080 Da

Monoisotopic Mass

1331.85407 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=NC(COC1OC(COC2OC(COC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C66H125NO25/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-44(71)62(84)67-42(49(72)43(70)35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-85-63-58(81)55(78)52(75)47(90-63)40-86-64-59(82)56(79)53(76)48(91-64)41-87-66-61(57(80)51(74)46(38-69)89-66)92-65-60(83)54(77)50(73)45(37-68)88-65/h42-61,63-66,68-83H,3-41H2,1-2H3,(H,67,84)

InChI Key

DYFCURYAMUDPOM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75971624

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid (NP0197955)

MOL for NP0197955 (n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid)

3D MOL for NP0197955 (n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid)

3D SDF for NP0197955 (n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid)

3D-SDF for NP0197955 (n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid)

PDB for NP0197955 (n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid)

3D PDB for NP0197955 (n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid)

SMILES for NP0197955 (n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid)

INCHI for NP0197955 (n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid)

Structure for NP0197955 (n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid)

3D Structure for NP0197955 (n-(1-{[6-({[6-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoctadecan-2-yl)-2-hydroxytetracosanimidic acid)