NP-MRD: Showing NP-Card for Isoglobotriaose (NP0087568)

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Record Information

Version

2.0

Created at

2022-05-11 16:53:16 UTC

Updated at

2022-05-11 16:53:16 UTC

NP-MRD ID

NP0087568

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isoglobotriaose

Description

Isoglobotriaose belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Isoglobotriaose is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

Untitled Document-4
  Mrv0541 02231220452D          

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M  STY  1   1 SUP
M  SAL   1  2  35  36
M  SBL   1  1  36
M  SMT   1 ^CHO
M  END

     RDKit          3D

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M  END

Untitled Document-4
  Mrv0541 02231220452D          

 36 37  0  0  0  0            999 V2000
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  1 35  1  0  0  0  0
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M  STY  1   1 SUP
M  SAL   1  2  35  36
M  SBL   1  1  36
M  SMT   1 ^CHO
M  END
> <DATABASE_ID>
NP0087568

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2([H])C[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O15/c20-2-6-1-9(13(28)15(30)11(6)26)32-18-14(29)10(5-23)33-19(16(18)31)34-17(8(25)4-22)12(27)7(24)3-21/h3,6-20,22-31H,1-2,4-5H2/t6-,7+,8-,9+,10-,11+,12-,13+,14+,15+,16-,17-,18+,19+/m1/s1

> <INCHI_KEY>
DRRWNKCTTZUPPM-FBSSLUAZSA-N

> <FORMULA>
C19H34O15

> <MOLECULAR_WEIGHT>
502.4643

> <EXACT_MASS>
502.189770418

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
47.578422815087734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-7.151659057666666

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.901982157386529

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.620298888837898

> <JCHEM_PKA_STRONGEST_BASIC>
-3.524726657835055

> <JCHEM_POLAR_SURFACE_AREA>
267.28999999999996

> <JCHEM_REFRACTIVITY>
105.91029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoglobotriaose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-4                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.079  -6.151   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.079  -4.616   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.255  -3.846   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.588  -4.616   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.255  -2.306   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.922  -3.846   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.256  -4.616   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.408  -3.849   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.588  -6.151   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.250  -6.919   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       2.742  -3.448   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      -0.075  -1.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.075   0.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.408   0.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.742   0.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.742  -1.539   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.408  -2.309   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.408   2.306   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.071   0.769   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.071  -2.306   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.255   0.769   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.405  -1.536   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.079   3.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.255   2.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.588   3.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.588   4.614   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.255   5.384   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.079   4.614   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.408   5.381   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.255   6.919   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.918   5.381   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.918   2.306   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      -1.413   3.844   0.000  0.00  0.00           H+0
HETATM   34  O   UNK     0       5.405   2.705   0.000  0.00  0.00           O+0
HETATM   35  C   ^CHO     1      -1.408  -6.151   0.000  0.00  0.00           C+0
HETATM   36  O   ^CHO     1      -2.943  -6.151   0.000  0.00  0.00           O+0
CONECT    1    2   10   35                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5   11                                             
CONECT    4    3    6    9                                                  
CONECT    5    3   12                                                       
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    1                                                            
CONECT   11    3                                                            
CONECT   12   13   17    5                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   12                                                       
CONECT   18   14   23                                                       
CONECT   19   15                                                            
CONECT   20   16   22                                                       
CONECT   21   13                                                            
CONECT   22   20                                                            
CONECT   23   18   24   28   33                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   26                                                            
CONECT   32   25   34                                                       
CONECT   33   23                                                            
CONECT   34   32                                                            
CONECT   35   36    1                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
alpha-D-Galp-(1-4)-beta-D-galp-(1-4)-D-GLC	HMDB
alpha-delta-Galp-(1-4)-beta-delta-galp-(1-4)-delta-GLC	HMDB
Globoisotriaose	HMDB
Isoglobotriglycosylceramide	HMDB
O-alpha-D-Galactopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucose	HMDB
O-alpha-delta-Galactopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucose	HMDB

Chemical Formula

C₁₉H₃₄O₁₅

Average Mass

502.4643 Da

Monoisotopic Mass

502.18977 Da

IUPAC Name

(2R,3R,4R,5R)-4-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(1S,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

Traditional Name

isoglobotriaose

CAS Registry Number

Not Available

SMILES

[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2([H])C[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)C=O

InChI Identifier

InChI=1S/C19H34O15/c20-2-6-1-9(13(28)15(30)11(6)26)32-18-14(29)10(5-23)33-19(16(18)31)34-17(8(25)4-22)12(27)7(24)3-21/h3,6-20,22-31H,1-2,4-5H2/t6-,7+,8-,9+,10-,11+,12-,13+,14+,15+,16-,17-,18+,19+/m1/s1

InChI Key

DRRWNKCTTZUPPM-FBSSLUAZSA-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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Cyclohexanol
Cyclitol or derivatives
Beta-hydroxy aldehyde
Oxane
Cyclic alcohol
Alpha-hydroxyaldehyde
Secondary alcohol
Polyol
Ether
Acetal
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-7.2	ChemAxon
logS	-0.42	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	267.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	105.91 m³·mol⁻¹	ChemAxon
Polarizability	47.58 Å³	ChemAxon
Number of Rings	2	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

HMDB0006598

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023993

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

53477863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isoglobotriaose (NP0087568)

MOL for NP0087568 (Isoglobotriaose)

3D MOL for NP0087568 (Isoglobotriaose)

3D SDF for NP0087568 (Isoglobotriaose)

3D-SDF for NP0087568 (Isoglobotriaose)

PDB for NP0087568 (Isoglobotriaose)

3D PDB for NP0087568 (Isoglobotriaose)

SMILES for NP0087568 (Isoglobotriaose)

INCHI for NP0087568 (Isoglobotriaose)

Structure for NP0087568 (Isoglobotriaose)

3D Structure for NP0087568 (Isoglobotriaose)