NP-MRD: Showing NP-Card for N-Glycoloylganglioside GM1 (NP0086651)

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Record Information

Version

2.0

Created at

2022-05-11 16:27:09 UTC

Updated at

2022-05-11 16:27:09 UTC

NP-MRD ID

NP0086651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Glycoloylganglioside GM1

Description

N-Glycoloylganglioside GM1 belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. N-Glycoloylganglioside GM1 is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221920512D          

137141  0  0  1  0            999 V2000
   -9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6497    9.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   23.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4282   12.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7426   11.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   15.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8373   10.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8979   11.3803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.4328   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5749   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854   11.5235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.1473   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.4328   15.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   15.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894   14.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8032   12.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184   14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

249253  0  0  0  0  0  0  0  0999 V2000
   -5.1300    4.1612    3.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    2.7528    3.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938    1.8075    3.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138    1.9825    5.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305221920512D          

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   14.2894   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   10.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6480   11.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086   13.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7515   13.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888   12.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3335   12.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3676   10.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2729   11.6668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6157   12.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783   12.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144   14.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2199   12.8821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   15.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   13.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
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 73101  1  1  0  0  0
102 46  1  0  0  0  0
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109 70  1  0  0  0  0
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 68130  1  1  0  0  0
 69131  1  6  0  0  0
132 70  1  0  0  0  0
 71133  1  1  0  0  0
 72134  1  6  0  0  0
 73135  1  6  0  0  0
 74136  1  6  0  0  0
 75137  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0086651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCC)[C@@]([H])(O)C=CCCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(C)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C77H139N3O30/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-56(90)80-49(50(87)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2)45-101-73-65(97)63(95)68(55(44-84)105-73)107-75-66(98)71(110-77(76(99)100)40-51(88)57(78-47(4)85)70(109-77)59(91)52(89)41-81)67(46(3)102-75)106-72-58(79-48(5)86)69(61(93)54(43-83)103-72)108-74-64(96)62(94)60(92)53(42-82)104-74/h36,38,46,49-55,57-75,81-84,87-89,91-98H,6-35,37,39-45H2,1-5H3,(H,78,85)(H,79,86)(H,80,90)(H,99,100)/t46-,49-,50+,51+,52-,53-,54-,55-,57-,58-,59-,60+,61+,62+,63-,64-,65-,66-,67+,68-,69-,70?,71-,72+,73-,74+,75+,77+/m1/s1

> <INCHI_KEY>
WHRNXVBQVRYAKH-SQGIALFNSA-N

> <FORMULA>
C77H139N3O30

> <MOLECULAR_WEIGHT>
1586.9297

> <EXACT_MASS>
1585.944340123

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
249

> <JCHEM_AVERAGE_POLARIZABILITY>
177.58197875650495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]icos-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
6.685590668529684

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.108202258732679

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.998948295345057

> <JCHEM_PKA_STRONGEST_BASIC>
2.3797940930387838

> <JCHEM_POLAR_SURFACE_AREA>
530.8200000000003

> <JCHEM_REFRACTIVITY>
394.4288999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]icos-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic 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     -17.338  25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  49.280   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005  30.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.746  18.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.007  30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  26.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670  48.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.670  25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670  46.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337  26.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  46.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003  25.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  44.660   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  43.890   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  42.350   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  26.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  41.580   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  25.410   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  40.040   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  26.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  39.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  37.730   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  36.960   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000  26.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  35.420   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  34.650   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  26.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  33.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  25.410   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  32.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  26.180   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  30.800   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.199  22.423   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.186  20.598   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.675  23.870   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.340  23.870   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670  23.870   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.005  28.490   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.230  18.884   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.674  30.800   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336  28.490   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.336  30.030   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.209  21.243   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.660  22.045   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.675  25.410   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.340  25.410   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  26.180   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.693  21.511   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.340  28.490   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.649  23.225   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      32.008  26.180   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.674  26.180   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      32.008  27.720   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      30.675  28.490   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.670  28.490   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.005  25.410   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.339  27.720   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      26.674  27.720   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      20.166  22.958   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      21.339  26.180   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      24.006  27.720   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.337  27.720   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      29.341  27.720   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      18.672  26.180   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      24.189  24.137   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      22.673  23.870   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      19.703  20.331   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0      25.340  30.030   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0       8.002  27.720   0.000  0.00  0.00           N+0
HETATM   81  O   UNK     0      17.196  19.419   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      32.008  23.100   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      26.674  23.100   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      13.337  23.100   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      19.240  17.704   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      26.674  32.340   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      10.669  30.800   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      22.736  19.796   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      16.143  22.313   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       9.336  25.410   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      18.123  24.672   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      33.342  25.410   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      28.007  25.410   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      33.342  28.490   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      17.338  28.490   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      30.675  30.030   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      14.670  30.030   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      20.005  23.870   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      25.669  24.562   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      25.179  22.958   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      12.003  28.490   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      18.672  27.720   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      24.006  26.180   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      29.341  26.180   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      13.337  26.180   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      22.673  28.490   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      17.338  25.410   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      28.007  28.490   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      21.156  24.137   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      22.673  25.410   0.000  0.00  0.00           O+0
HETATM  111  H   UNK     0      21.339  29.260   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0      10.669  29.260   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.002  29.260   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      21.219  20.063   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      19.176  21.778   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      32.008  24.640   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      25.340  26.950   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      16.004  24.640   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0      21.683  22.690   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      26.674  29.260   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0      17.133  23.493   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      33.342  26.950   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      28.007  26.950   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      30.675  26.950   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0      17.338  26.950   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      32.008  29.260   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0      16.004  29.260   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      20.005  26.950   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0      22.673  26.950   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0      14.670  26.950   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0      28.214  27.720   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0      19.077  24.047   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0      21.339  24.640   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      24.006  29.260   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      13.337  29.260   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0      29.341  29.260   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      19.198  24.733   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   46                                                            
CONECT    4   47                                                            
CONECT    5   48                                                            
CONECT    6    1    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   24                                                       
CONECT   22   20   23                                                       
CONECT   23   22   25                                                       
CONECT   24   21   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   39                                                       
CONECT   38   36   50                                                       
CONECT   39   37   56                                                       
CONECT   40   51   77                                                       
CONECT   41   52   81                                                       
CONECT   42   53   82                                                       
CONECT   43   54   83                                                       
CONECT   44   55   84                                                       
CONECT   45   49  101                                                       
CONECT   46    3   67  102  111                                             
CONECT   47    4   78   85                                                  
CONECT   48    5   79   86                                                  
CONECT   49   45   50   80  112                                             
CONECT   50   38   49   87  113                                             
CONECT   51   40   57   88  114                                             
CONECT   52   41   59   89  115                                             
CONECT   53   42   60  104  116                                             
CONECT   54   43   61  103  117                                             
CONECT   55   44   68  105  118                                             
CONECT   56   39   80   90                                                  
CONECT   57   51   70   78  119                                             
CONECT   58   69   72   79  120                                             
CONECT   59   52   70   91  121                                             
CONECT   60   53   62   92  122                                             
CONECT   61   54   69   93  123                                             
CONECT   62   60   64   94  124                                             
CONECT   63   65   68   95  125                                             
CONECT   64   62   74   96  126                                             
CONECT   65   63   73   97  127                                             
CONECT   66   71   75   98  128                                             
CONECT   67   46   71  106  129                                             
CONECT   68   55   63  107  130                                             
CONECT   69   58   61  108  131                                             
CONECT   70   57   59  109  132                                             
CONECT   71   66   67  110  133                                             
CONECT   72   58  103  106  134                                             
CONECT   73   65  101  105  135                                             
CONECT   74   64  104  108  136                                             
CONECT   75   66  102  107  137                                             
CONECT   76   77   99  100                                                  
CONECT   77   40   76  109  110                                             
CONECT   78   47   57                                                       
CONECT   79   48   58                                                       
CONECT   80   49   56                                                       
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
CONECT   85   47                                                            
CONECT   86   48                                                            
CONECT   87   50                                                            
CONECT   88   51                                                            
CONECT   89   52                                                            
CONECT   90   56                                                            
CONECT   91   59                                                            
CONECT   92   60                                                            
CONECT   93   61                                                            
CONECT   94   62                                                            
CONECT   95   63                                                            
CONECT   96   64                                                            
CONECT   97   65                                                            
CONECT   98   66                                                            
CONECT   99   76                                                            
CONECT  100   76                                                            
CONECT  101   45   73                                                       
CONECT  102   46   75                                                       
CONECT  103   54   72                                                       
CONECT  104   53   74                                                       
CONECT  105   55   73                                                       
CONECT  106   67   72                                                       
CONECT  107   68   75                                                       
CONECT  108   69   74                                                       
CONECT  109   70   77                                                       
CONECT  110   71   77                                                       
CONECT  111   46                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   55                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   61                                                            
CONECT  124   62                                                            
CONECT  125   63                                                            
CONECT  126   64                                                            
CONECT  127   65                                                            
CONECT  128   66                                                            
CONECT  129   67                                                            
CONECT  130   68                                                            
CONECT  131   69                                                            
CONECT  132   70                                                            
CONECT  133   71                                                            
CONECT  134   72                                                            
CONECT  135   73                                                            
CONECT  136   74                                                            
CONECT  137   75                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  282    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₇H₁₃₉N₃O₃₀

Average Mass

1586.9297 Da

Monoisotopic Mass

1585.94434 Da

IUPAC Name

(2S,4S,5R)-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2R,3S)-3-hydroxy-2-[(1-hydroxyicosylidene)amino]icos-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CO)[C@@]([H])(O)C1([H])O[C@@](C[C@]([H])(O)[C@@]1([H])N=C(C)O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@@]([H])(N=C(O)CCCCCCCCCCCCCCCCCCC)[C@@]([H])(O)C=CCCCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(C)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C77H139N3O30/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-56(90)80-49(50(87)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2)45-101-73-65(97)63(95)68(55(44-84)105-73)107-75-66(98)71(110-77(76(99)100)40-51(88)57(78-47(4)85)70(109-77)59(91)52(89)41-81)67(46(3)102-75)106-72-58(79-48(5)86)69(61(93)54(43-83)103-72)108-74-64(96)62(94)60(92)53(42-82)104-74/h36,38,46,49-55,57-75,81-84,87-89,91-98H,6-35,37,39-45H2,1-5H3,(H,78,85)(H,79,86)(H,80,90)(H,99,100)/t46-,49-,50+,51+,52-,53-,54-,55-,57-,58-,59-,60+,61+,62+,63-,64-,65-,66-,67+,68-,69-,70?,71-,72+,73-,74+,75+,77+/m1/s1

InChI Key

WHRNXVBQVRYAKH-SQGIALFNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosyl-N-acylsphingosines

Alternative Parents

Substituents

Glycosyl-n-acylsphingosine
Oligosaccharide
N-acylneuraminic acid or derivatives
N-acylneuraminic acid
Neuraminic acid
N-acyl-alpha-hexosamine
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Ketal
Fatty acyl
Pyran
Oxane
N-acyl-amine
Fatty amide
Acetamide
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.77	ALOGPS
logP	6.69	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	2.38	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	530.82 Å²	ChemAxon
Rotatable Bond Count	55	ChemAxon
Refractivity	394.43 m³·mol⁻¹	ChemAxon
Polarizability	177.58 Å³	ChemAxon
Number of Rings	5	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

FDB022257

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for N-Glycoloylganglioside GM1 (NP0086651)

MOL for NP0086651 (N-Glycoloylganglioside GM1)

3D MOL for NP0086651 (N-Glycoloylganglioside GM1)

3D SDF for NP0086651 (N-Glycoloylganglioside GM1)

3D-SDF for NP0086651 (N-Glycoloylganglioside GM1)

PDB for NP0086651 (N-Glycoloylganglioside GM1)

3D PDB for NP0086651 (N-Glycoloylganglioside GM1)

SMILES for NP0086651 (N-Glycoloylganglioside GM1)

INCHI for NP0086651 (N-Glycoloylganglioside GM1)

Structure for NP0086651 (N-Glycoloylganglioside GM1)

3D Structure for NP0086651 (N-Glycoloylganglioside GM1)