NP-MRD: Showing NP-Card for 3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)) (NP0092027)

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Record Information

Version

2.0

Created at

2022-05-11 18:55:08 UTC

Updated at

2022-05-11 18:55:08 UTC

NP-MRD ID

NP0092027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-Sulfogalactosylceramide (d18:1/24:1(15Z))

Description

3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)) belongs to the class of organic compounds known as sulfatides. These are an hydrogen sulfate esters of glycosphingolipids. 3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02251205482D          

 66 66  0  0  1  0            999 V2000
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M  END

     RDKit          3D

152152  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02251205482D          

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M  END
> <DATABASE_ID>
NP0092027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)C(OS(O)(=O)=O)C1O)(NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/t41-,42+,43+,45-,46?,47?,48+/m0/s1

> <INCHI_KEY>
ZZQWQNAZXFNSEP-YZKNQZQMSA-N

> <FORMULA>
C48H91NO11S

> <MOLECULAR_WEIGHT>
890.301

> <EXACT_MASS>
889.631283449

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
108.67361572394114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R)-3-hydroxy-2-(tetracos-15-enamido)octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
10.29158342415838

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.189396106156057

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8538312164292226

> <JCHEM_PKA_STRONGEST_BASIC>
0.02524203968731853

> <JCHEM_POLAR_SURFACE_AREA>
192.07999999999998

> <JCHEM_REFRACTIVITY>
246.10540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R)-3-hydroxy-2-(tetracos-15-enamido)octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0     -15.466   3.809   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.642   5.339   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.406   6.257   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.993   5.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.816   4.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.403   3.503   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.226   1.974   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.813   1.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.636  -0.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.223  -0.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.046  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.633  -2.922   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.397  -2.004   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.983  -2.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.807  -4.146   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.394  -4.758   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.217  -6.287   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.157  -3.840   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.747  -1.698   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.924  -0.168   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.337   0.444   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.513   1.974   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.927   2.586   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.103   4.115   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.277   2.891   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.454   4.421   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.864   2.280   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.627   3.197   0.000  0.00  0.00           O+0
HETATM   30  S   UNK     0       0.786   2.586   0.000  0.00  0.00           S+0
HETATM   31  O   UNK     0       0.174   1.172   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.398   3.999   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.199   1.974   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.687   0.750   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.274   0.138   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       0.256  -4.452   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.493  -3.534   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.316  -2.004   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.906  -4.146   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.143  -3.228   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.556  -3.840   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.792  -2.922   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.205  -3.534   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.442  -2.616   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.855  -3.228   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.092  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.505  -2.922   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.741  -2.004   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.155  -2.616   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.391  -1.698   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.804  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.041  -1.392   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.454  -2.004   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.691  -1.086   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.104  -1.698   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.281  -3.228   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.694  -3.840   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.871  -5.370   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      27.284  -5.982   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.460  -7.511   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      28.873  -8.123   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0      -3.630  -5.676   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.080  -2.922   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.127  -1.129   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.203   3.351   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.429   4.177   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   62                                             
CONECT   17   16                                                            
CONECT   18   16   19   36   63                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   34   64                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   26   65                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28   66                                             
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   28   21   35                                                  
CONECT   35   34                                                            
CONECT   36   18   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   26                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  132    0
END

View in JSmol

Synonyms

Value	Source
3-O-Sulphogalactosylceramide (D18:1/24:1(15Z))	Generator

Chemical Formula

C₄₈H₉₁NO₁₁S

Average Mass

890.3010 Da

Monoisotopic Mass

889.63128 Da

IUPAC Name

[(2R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R)-3-hydroxy-2-(tetracos-15-enamido)octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

Traditional Name

[(2R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R)-3-hydroxy-2-(tetracos-15-enamido)octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)C(OS(O)(=O)=O)C1O)(NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/t41-,42+,43+,45-,46?,47?,48+/m0/s1

InChI Key

ZZQWQNAZXFNSEP-YZKNQZQMSA-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 sulfatides. These are an hydrogen sulfate esters of glycosphingolipids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Sulfatides

Alternative Parents

Substituents

Sulfoglycosphingolipid
Glycosyl-n-acylsphingosine
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
N-acyl-amine
Monosaccharide
Fatty amide
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
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	5.95	ALOGPS
logP	10.29	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	0.025	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.08 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	246.11 m³·mol⁻¹	ChemAxon
Polarizability	108.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB028940

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 3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)) (NP0092027)

MOL for NP0092027 (3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)))

3D MOL for NP0092027 (3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)))

3D SDF for NP0092027 (3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)))

3D-SDF for NP0092027 (3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)))

PDB for NP0092027 (3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)))

3D PDB for NP0092027 (3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)))

SMILES for NP0092027 (3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)))

INCHI for NP0092027 (3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)))

Structure for NP0092027 (3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)))

3D Structure for NP0092027 (3-O-Sulfogalactosylceramide (d18:1/24:1(15Z)))