MiMeDB: Showing metabocard for Neurosporaside (MMDBc0004179)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:16:54 UTC

Update Date

2022-08-31 06:21:57 UTC

Metabolite ID

MMDBc0004179

Metabolite Identification

Common Name

Neurosporaside

Description

Neurosporaside 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 Neurosporaside.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100162D          

116119  0  0  1  0            999 V2000
    5.7158   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   13.6125    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
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   10.0026   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4341   20.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.5801   25.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   28.5788   24.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2920   20.6250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.5801   26.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   28.5788   25.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152100162D          

116119  0  0  1  0            999 V2000
    5.7158   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0052   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2946   25.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   24.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   21.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2920   19.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4341   20.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.5801   25.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.4367   23.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0065   24.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.5788   24.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2920   20.6250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.5801   26.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1512   23.5125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2920   24.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5788   25.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.8657   27.2250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775   24.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8644   25.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   32.1512   24.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775   23.5125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1499   25.5750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1512   26.8125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.4367   24.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   24.2920   23.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1499   24.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.1512   25.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.7223   24.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631   20.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0091   25.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   21.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8657   23.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8657   28.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   24.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   26.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657   24.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.4367   27.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   21.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.8657   26.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   31.4367   23.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   23.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   26.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   27.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512   25.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   22.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   25.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367   26.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223   25.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0004179

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCCCCCCCCCCCCCCCCC)C(O)=N[C@@]([H])(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@]([H])(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)/t42-,43+,44+,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,63+,64+,65+,66+/m0/s1

> <INCHI_KEY>
DYFCURYAMUDPOM-QFXMLPKUSA-N

> <FORMULA>
C66H125NO25

> <MOLECULAR_WEIGHT>
1332.708

> <EXACT_MASS>
1331.854068529

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
217

> <JCHEM_AVERAGE_POLARIZABILITY>
152.54964029791293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-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

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
6.418210677

> <ALOGPS_LOGS>
-4.53

> <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>
430.1100000000002

> <JCHEM_REFRACTIVITY>
334.64969999999965

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-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                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      10.669  38.500   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      54.681  20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  39.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      54.681  22.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  38.500   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      53.347  23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670  39.270   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      53.347  24.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  38.500   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      52.013  25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  39.270   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.013  26.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  38.500   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.680  27.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005  39.270   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      50.680  29.260   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339  38.500   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673  39.270   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006  38.500   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.340  39.270   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674  38.500   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007  39.270   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341  38.500   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.675  39.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.346  30.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.008  38.500   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      49.346  31.570   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.342  39.270   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.012  32.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.676  38.500   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.012  33.880   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      36.009  39.270   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.679  34.650   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.343  38.500   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      46.679  36.190   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.677  39.270   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      64.017  47.740   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      58.682  41.580   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.011  40.810   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      48.012  46.200   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.681  45.430   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      44.011  39.270   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      45.345  36.960   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.010  38.500   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      62.683  48.510   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      58.682  43.120   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      46.679  45.430   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      53.347  46.200   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      45.345  38.500   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      62.683  50.050   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      60.016  43.890   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      45.345  46.200   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      53.347  47.740   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      61.349  50.820   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      44.011  45.430   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      52.013  48.510   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      60.016  45.430   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      44.011  43.890   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      50.680  47.740   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      60.016  50.050   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      58.682  46.200   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      41.344  39.270   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      45.345  43.120   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      50.680  46.200   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      60.016  48.510   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      57.348  45.430   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      42.678  38.500   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0      65.350  48.510   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      60.016  40.810   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      44.011  36.190   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      40.010  36.960   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      46.679  39.270   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      64.017  50.820   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      61.349  43.120   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      45.345  47.740   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      54.681  48.510   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      61.349  52.360   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      42.678  46.200   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      52.013  50.050   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      61.349  46.200   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      42.678  43.120   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      49.346  48.510   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      58.682  50.820   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      41.344  40.810   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      45.345  41.580   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      49.346  45.430   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      56.015  46.200   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      61.349  47.740   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      57.348  43.890   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      46.679  43.890   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      52.013  45.430   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      58.682  47.740   0.000  0.00  0.00           O+0
HETATM   93  H   UNK     0      45.345  40.040   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      46.679  37.730   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      40.010  40.040   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      64.017  49.280   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      60.016  42.350   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0      46.679  46.970   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      54.681  46.970   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      44.011  37.730   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0      62.683  51.590   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0      61.349  44.660   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      44.011  46.970   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      53.347  49.280   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      61.349  49.280   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0      45.345  44.660   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0      52.013  46.970   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0      58.682  44.660   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0      42.678  44.660   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0      50.680  49.280   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      60.016  51.590   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      60.016  46.970   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0      44.011  42.350   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      49.346  46.970   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      58.682  49.280   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      57.348  46.970   0.000  0.00  0.00           H+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   25                                                       
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   26                                                       
CONECT   25   16   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   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   43                                                       
CONECT   36   34   44                                                       
CONECT   37   45   68                                                       
CONECT   38   46   69                                                       
CONECT   39   42   85                                                       
CONECT   40   47   86                                                       
CONECT   41   48   87                                                       
CONECT   42   39   49   67   93                                             
CONECT   43   35   49   70   94                                             
CONECT   44   36   62   71   95                                             
CONECT   45   37   50   88   96                                             
CONECT   46   38   51   89   97                                             
CONECT   47   40   52   90   98                                             
CONECT   48   41   53   91   99                                             
CONECT   49   42   43   72  100                                             
CONECT   50   45   54   73  101                                             
CONECT   51   46   57   74  102                                             
CONECT   52   47   55   75  103                                             
CONECT   53   48   56   76  104                                             
CONECT   54   50   60   77  105                                             
CONECT   55   52   58   78  106                                             
CONECT   56   53   59   79  107                                             
CONECT   57   51   61   80  108                                             
CONECT   58   55   63   81  109                                             
CONECT   59   56   64   82  110                                             
CONECT   60   54   65   83  111                                             
CONECT   61   57   66   92  112                                             
CONECT   62   44   67   84                                                  
CONECT   63   58   85   90  113                                             
CONECT   64   59   86   91  114                                             
CONECT   65   60   88   92  115                                             
CONECT   66   61   87   89  116                                             
CONECT   67   42   62                                                       
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   43                                                            
CONECT   71   44                                                            
CONECT   72   49                                                            
CONECT   73   50                                                            
CONECT   74   51                                                            
CONECT   75   52                                                            
CONECT   76   53                                                            
CONECT   77   54                                                            
CONECT   78   55                                                            
CONECT   79   56                                                            
CONECT   80   57                                                            
CONECT   81   58                                                            
CONECT   82   59                                                            
CONECT   83   60                                                            
CONECT   84   62                                                            
CONECT   85   39   63                                                       
CONECT   86   40   64                                                       
CONECT   87   41   66                                                       
CONECT   88   45   65                                                       
CONECT   89   46   66                                                       
CONECT   90   47   63                                                       
CONECT   91   48   64                                                       
CONECT   92   61   65                                                       
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   51                                                            
CONECT  103   52                                                            
CONECT  104   53                                                            
CONECT  105   54                                                            
CONECT  106   55                                                            
CONECT  107   56                                                            
CONECT  108   57                                                            
CONECT  109   58                                                            
CONECT  110   59                                                            
CONECT  111   60                                                            
CONECT  112   61                                                            
CONECT  113   63                                                            
CONECT  114   64                                                            
CONECT  115   65                                                            
CONECT  116   66                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  238    0
END

Synonyms

Not Available

Molecular Formula

C₆₆H₁₂₅NO₂₅

Average Mass

1332.708

Monoisotopic Mass

1331.854068529

IUPAC Name

(2R)-N-[(2S,3S,4R)-1-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4S,5S,6R)-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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCCCCCCCCCCCCCCCCC)C(O)=N[C@@]([H])(CO[C@]1([H])O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])O[C@@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@]([H])(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)/t42-,43+,44+,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,63+,64+,65+,66+/m0/s1

InChI Key

DYFCURYAMUDPOM-QFXMLPKUSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glycosylceramide (CHEBI:67813 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.96	ALOGPS
logP	6.42	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	430.11 Å²	ChemAxon
Rotatable Bond Count	51	ChemAxon
Refractivity	334.65 m³·mol⁻¹	ChemAxon
Polarizability	152.55 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35518111

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52951497

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Neurosporaside (MMDBc0004179)

MOL for #<Metabolite:0x00007fdb05f1c678>

3D MOL for #<Metabolite:0x00007fdb05f1c678>

3D SDF for #<Metabolite:0x00007fdb05f1c678>

3D-SDF for #<Metabolite:0x00007fdb05f1c678>

PDB for #<Metabolite:0x00007fdb05f1c678>

3D PDB for #<Metabolite:0x00007fdb05f1c678>

SMILES for #<Metabolite:0x00007fdb05f1c678>

INCHI for #<Metabolite:0x00007fdb05f1c678>

Structure for #<Metabolite:0x00007fdb05f1c678>

3D Structure for #<Metabolite:0x00007fdb05f1c678>