Np mrd loader

Showing NP-Card for Alpha-Galacturonosyl-ceramide (NP0004354)

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Record Information
Version2.0
Created at2020-12-09 01:50:36 UTC
Updated at2021-07-15 16:48:57 UTC
NP-MRD IDNP0004354
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlpha-Galacturonosyl-ceramide
Provided ByNPAtlasNPAtlas Logo
Description1-O-(alpha-D-galactopyranuronosyl)-N-tetradecanoyldihydrosphingosine is also known as gala-GSL or GSL-1. Alpha-Galacturonosyl-ceramide is found in Sphingomonas wittichii. Alpha-Galacturonosyl-ceramide was first documented in 2002 (PMID: 12351245). Based on a literature review a small amount of articles have been published on 1-O-(alpha-D-galactopyranuronosyl)-N-tetradecanoyldihydrosphingosine (PMID: 16537470).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004354 (Alpha-Galacturonosyl-ceramide)


  Mrv1652307012117523D          

121121  0  0  0  0            999 V2000
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    6.0764    1.8409   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2460    1.1096    0.4182 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0355    0.4444   -0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2876   -0.2568    0.9895 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2907   -1.6445    1.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0004354 (Alpha-Galacturonosyl-ceramide)

     RDKit          3D

121121  0  0  0  0  0  0  0  0999 V2000
   12.0760    3.5677    2.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    2.2956    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    1.7093    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0813    2.7085    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7160    3.0999   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    1.9570   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266    1.2900   -1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    2.2105   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    1.5301   -2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808    0.9080   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    1.8409   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460    1.1096    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    0.4444   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -0.2568    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.9361    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -1.6445    1.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8657   -0.8056    2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -2.4550    0.9733 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5910   -3.3514   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8549    4.8984   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1605    5.0281   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0837    3.6116    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018    4.4737    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004354 (Alpha-Galacturonosyl-ceramide)


  Mrv1652307012117523D          

121121  0  0  0  0            999 V2000
   12.0760    3.5677    2.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    2.2956    2.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8869    1.7093    1.7710 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0813    2.7085    0.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7160    3.0999   -0.3206 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9177    1.9570   -1.2490 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6266    1.2900   -1.6248 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6555    2.2105   -2.3101 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4013    1.5301   -2.7279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5808    0.9080   -1.6578 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0764    1.8409   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2460    1.1096    0.4182 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0355    0.4444   -0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2876   -0.2568    0.9895 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0339   -0.9361    0.4258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2907   -1.6445    1.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8657   -0.8056    2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -2.4550    0.9733 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5910   -3.3514   -0.1184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4055   -4.1913   -0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -5.0847    0.3910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2314   -4.9171    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -5.9507    0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4450   -5.6051    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321   -6.4314   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -4.4264    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -7.2020    0.8706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7389   -6.9065    2.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -7.5773    0.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6384   -8.1738    1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -6.4653   -0.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4707   -6.4588   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -1.6125    0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -1.5086    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -2.2033    1.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -0.5880    0.4098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5632   -0.6839    1.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6235    0.2698    0.5533 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8887    0.0551   -0.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9310    0.8338   -1.5649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8871    2.2823   -1.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9194    3.1648   -0.4986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1193    3.0195    0.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3524    3.3189   -0.3877 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6162    3.1860    0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8446    3.5003   -0.3844 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -13.1605    5.0281   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8838    3.5919    3.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0837    3.6116    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018    4.4737    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    1.5259    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8332    2.5245    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9554    0.7194    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3545    1.6121    2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611    3.6115    1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809    2.3038    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0694    3.8651   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    3.6245   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3614    2.3364   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6485    1.2142   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    0.7718   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8897    0.4608   -2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710    3.1440   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1558    2.5683   -3.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982    0.7714   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312    2.2359   -3.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280    0.3264   -2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    0.1356   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8840    2.3477   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    2.5792   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    0.3511    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.8388    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    1.1795   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415   -0.3369   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    0.4545    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308   -1.0283    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -0.1865   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9938   -2.3715    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    0.1170    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8789   -2.7305   -1.0115 H   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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 48121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34+,35+,36-,38-/m0/s1

> <INCHI_KEY>
IRPOZWRRAFKYMQ-LMIAXWKISA-N

> <FORMULA>
C38H73NO9

> <MOLECULAR_WEIGHT>
687.9875

> <EXACT_MASS>
687.528532939

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
82.75736626341708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadecyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
7.10

> <JCHEM_LOGP>
8.731670902666668

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.204542326257142

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2940933948566706

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0434754282402592

> <JCHEM_POLAR_SURFACE_AREA>
165.78

> <JCHEM_REFRACTIVITY>
187.8918

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
GalA-GSL

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004354 (Alpha-Galacturonosyl-ceramide)

     RDKit          3D

121121  0  0  0  0  0  0  0  0999 V2000
   12.0760    3.5677    2.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    2.2956    2.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    1.7093    1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0813    2.7085    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7160    3.0999   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    1.9570   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266    1.2900   -1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    2.2105   -2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    1.5301   -2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808    0.9080   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    1.8409   -0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460    1.1096    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    0.4444   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -0.2568    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.9361    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -1.6445    1.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8657   -0.8056    2.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -2.4550    0.9733 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5910   -3.3514   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -4.1913   -0.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -5.0847    0.3910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2314   -4.9171    0.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183   -5.9507    0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4450   -5.6051    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321   -6.4314   -0.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -4.4264    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -7.2020    0.8706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7389   -6.9065    2.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -7.5773    0.4883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6384   -8.1738    1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -6.4653   -0.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4707   -6.4588   -1.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348   -1.6125    0.4839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -1.5086    1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -2.2033    1.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -0.5880    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9310    0.8338   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8871    2.2823   -1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9194    3.1648   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1193    3.0195    0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3524    3.3189   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6162    3.1860    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8446    3.5003   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8549    4.8984   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1605    5.0281   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8838    3.5919    3.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0837    3.6116    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2018    4.4737    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479    1.5259    2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8332    2.5245    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9554    0.7194    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004354 (Alpha-Galacturonosyl-ceramide)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      12.076   3.568   2.891  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.252   2.296   2.087  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.887   1.709   1.771  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.081   2.708   0.977  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.716   3.100  -0.321  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.918   1.957  -1.249  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.627   1.290  -1.625  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.656   2.211  -2.310  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.401   1.530  -2.728  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.581   0.908  -1.658  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.076   1.841  -0.612  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.246   1.110   0.418  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.035   0.444  -0.146  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.288  -0.257   0.990  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.034  -0.936   0.426  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.291  -1.645   1.505  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.866  -0.806   2.549  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.120  -2.455   0.973  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.591  -3.351  -0.118  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.406  -4.191  -0.563  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.882  -5.085   0.391  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.231  -4.917   0.540  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.018  -5.951   0.082  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.445  -5.605   0.335  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.332  -6.431  -0.027  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.817  -4.426   0.945  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.656  -7.202   0.871  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.739  -6.907   2.229  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.262  -7.577   0.488  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.638  -8.174   1.583  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.486  -6.465  -0.126  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.471  -6.459  -1.513  0.00  0.00           O+0
HETATM   33  N   UNK     0      -0.935  -1.613   0.484  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.233  -1.509   1.002  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.562  -2.203   1.991  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.248  -0.588   0.410  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.563  -0.684   1.098  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.624   0.270   0.553  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.889   0.055  -0.875  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.931   0.834  -1.565  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.887   2.282  -1.665  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.919   3.165  -0.499  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.119   3.019   0.401  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.352   3.319  -0.388  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.616   3.186   0.438  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.845   3.500  -0.384  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.855   4.898  -0.934  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.161   5.028  -1.730  0.00  0.00           C+0
HETATM   49  H   UNK     0      12.884   3.592   3.654  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.084   3.612   3.355  0.00  0.00           H+0
HETATM   51  H   UNK     0      12.202   4.474   2.259  0.00  0.00           H+0
HETATM   52  H   UNK     0      12.848   1.526   2.650  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.833   2.525   1.173  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.955   0.719   1.325  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.354   1.612   2.761  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.961   3.611   1.626  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.081   2.304   0.816  0.00  0.00           H+0
HETATM   58  H   UNK     0      10.069   3.865  -0.796  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.698   3.624  -0.162  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.361   2.336  -2.198  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.649   1.214  -0.858  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.183   0.772  -0.740  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.890   0.461  -2.330  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.471   3.144  -1.736  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.156   2.568  -3.258  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.698   0.771  -3.514  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.731   2.236  -3.297  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.728   0.326  -2.087  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.224   0.136  -1.161  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.884   2.348  -0.068  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.371   2.579  -1.091  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.837   0.351   0.967  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.902   1.839   1.178  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.352   1.180  -0.614  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.242  -0.337  -0.908  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.989   0.455   1.786  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.931  -1.028   1.440  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.438  -0.187  -0.115  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.434  -1.713  -0.263  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.994  -2.372   1.968  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.805   0.117   2.205  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.280  -3.004   1.837  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.491  -3.916   0.206  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.879  -2.731  -1.012  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.385  -4.956   1.384  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.858  -6.155  -0.990  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.695  -3.961   0.695  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.370  -8.033   0.668  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.844  -6.695   2.591  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.359  -8.384  -0.295  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.348  -9.101   1.393  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.592  -6.599   0.189  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.140  -5.736  -1.795  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.699  -1.018  -0.346  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.410  -0.911  -0.666  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.852   0.443   0.338  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.388  -0.334   2.159  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.921  -1.711   1.136  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.288   1.271   0.864  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.532   0.065   1.193  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.895   0.123  -1.427  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.137  -1.046  -0.999  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.922   0.433  -2.642  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.923   0.419  -1.214  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.679   2.663  -2.395  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.939   2.548  -2.247  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.030   4.258  -0.869  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.019   3.236   0.114  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.026   3.820   1.184  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.139   2.068   0.960  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.286   4.413  -0.667  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.418   2.773  -1.341  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.734   2.174   0.862  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.533   3.925   1.270  0.00  0.00           H+0
HETATM  115  H   UNK     0     -12.783   3.332   0.163  0.00  0.00           H+0
HETATM  116  H   UNK     0     -11.861   2.821  -1.280  0.00  0.00           H+0
HETATM  117  H   UNK     0     -11.050   5.133  -1.635  0.00  0.00           H+0
HETATM  118  H   UNK     0     -11.960   5.656  -0.100  0.00  0.00           H+0
HETATM  119  H   UNK     0     -13.980   4.469  -1.268  0.00  0.00           H+0
HETATM  120  H   UNK     0     -13.465   6.088  -1.816  0.00  0.00           H+0
HETATM  121  H   UNK     0     -12.948   4.708  -2.792  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52   53                                             
CONECT    3    2    4   54   55                                             
CONECT    4    3    5   56   57                                             
CONECT    5    4    6   58   59                                             
CONECT    6    5    7   60   61                                             
CONECT    7    6    8   62   63                                             
CONECT    8    7    9   64   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   11   68   69                                             
CONECT   11   10   12   70   71                                             
CONECT   12   11   13   72   73                                             
CONECT   13   12   14   74   75                                             
CONECT   14   13   15   76   77                                             
CONECT   15   14   16   78   79                                             
CONECT   16   15   17   18   80                                             
CONECT   17   16   81                                                       
CONECT   18   16   19   33   82                                             
CONECT   19   18   20   83   84                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   31   85                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   27   86                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   87                                                       
CONECT   27   23   28   29   88                                             
CONECT   28   27   89                                                       
CONECT   29   27   30   31   90                                             
CONECT   30   29   91                                                       
CONECT   31   29   32   21   92                                             
CONECT   32   31   93                                                       
CONECT   33   18   34   94                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   95   96                                             
CONECT   37   36   38   97   98                                             
CONECT   38   37   39   99  100                                             
CONECT   39   38   40  101  102                                             
CONECT   40   39   41  103  104                                             
CONECT   41   40   42  105  106                                             
CONECT   42   41   43  107  108                                             
CONECT   43   42   44  109  110                                             
CONECT   44   43   45  111  112                                             
CONECT   45   44   46  113  114                                             
CONECT   46   45   47  115  116                                             
CONECT   47   46   48  117  118                                             
CONECT   48   47  119  120  121                                             
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   21                                                            
CONECT   86   23                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   44                                                            
CONECT  113   45                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   48                                                            
CONECT  121   48                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  242    0
END
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3D PDB for NP0004354 (Alpha-Galacturonosyl-ceramide)

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SMILES for NP0004354 (Alpha-Galacturonosyl-ceramide)
[H]OC(=O)[C@@]1([H])O[C@]([H])(OC([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0004354 (Alpha-Galacturonosyl-ceramide)
InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34+,35+,36-,38-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
GalA-GSLChEBI
GSL-1ChEBI
1-O-(a-D-Galactopyranuronosyl)-N-tetradecanoyldihydrosphingosineGenerator
1-O-(Α-D-galactopyranuronosyl)-N-tetradecanoyldihydrosphingosineGenerator
Chemical FormulaC38H73NO9
Average Mass687.9875 Da
Monoisotopic Mass687.52853 Da
IUPAC Name(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2S,3R)-3-hydroxy-2-tetradecanamidooctadecyl]oxy}oxane-2-carboxylic acid
Traditional NameGalA-GSL
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O)NC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C38H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(40)30(29-47-38-35(44)33(42)34(43)36(48-38)37(45)46)39-32(41)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,33-36,38,40,42-44H,3-29H2,1-2H3,(H,39,41)(H,45,46)/t30-,31+,33-,34+,35+,36-,38-/m0/s1
InChI KeyIRPOZWRRAFKYMQ-LMIAXWKISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sphingomonas wittichiiNPAtlas
Chemical Taxonomy
DescriptionThis compound 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSphingolipids  
Sub ClassGlycosphingolipids  
Direct ParentGlycosphingolipids  
Alternative Parents
Substituents
  • Glycosphingolipid
    • 

  • Fatty acyl glycoside
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Alkyl glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Fatty acyl
    • 

  • Pyran
    • 

  • Fatty amide
    • 

  • Oxane
    • 

  • Hydroxy acid
    • 

  • Monosaccharide
    • 

  • N-acyl-amine
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Acetal
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.1ALOGPS
logP8.73ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)3.29ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area165.78 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity187.89 m³·mol⁻¹ChemAxon
Polarizability82.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008211  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4925731  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID528825  
Good Scents IDNot Available
References
General References
  1. Kawahara K, Kubota M, Sato N, Tsuge K, Seto Y: Occurrence of an alpha-galacturonosyl-ceramide in the dioxin-degrading bacterium Sphingomonas wittichii. FEMS Microbiol Lett. 2002 Sep 10;214(2):289-294. doi: 10.1111/j.1574-6968.2002.tb11361.x. [PubMed:12351245  ] 
  2. Wu D, Zajonc DM, Fujio M, Sullivan BA, Kinjo Y, Kronenberg M, Wilson IA, Wong CH: Design of natural killer T cell activators: structure and function of a microbial glycosphingolipid bound to mouse CD1d. Proc Natl Acad Sci U S A. 2006 Mar 14;103(11):3972-7. doi: 10.1073/pnas.0600285103. Epub 2006 Mar 6. [PubMed:16537470  ]