NP-MRD: Showing NP-Card for b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose (NP0336656)

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Record Information

Version

2.0

Created at

2024-09-11 07:16:59 UTC

Updated at

2024-09-11 07:17:00 UTC

NP-MRD ID

NP0336656

Secondary Accession Numbers

None

Natural Product Identification

Common Name

b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose

Description

B-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Based on a literature review very few articles have been published on b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262309492D          

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M  END


  Mrv2104 05262309492D          

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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 64  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 58  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 67  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336656

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(O)C(OC2OC(C(OC3OC(C)C(O)C(O)C3OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3O)C(O)=O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C36H54O33/c1-3-5(37)9(41)23(31(58)59-3)66-35-17(49)19(62-33-14(46)8(40)12(44)21(64-33)28(52)53)25(26(69-35)30(56)57)68-36-24(10(42)6(38)4(2)60-36)67-34-16(48)18(15(47)22(65-34)29(54)55)61-32-13(45)7(39)11(43)20(63-32)27(50)51/h3-26,31-49,58H,1-2H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)

> <INCHI_KEY>
GIFHBZRJNAUTFG-UHFFFAOYNA-N

> <FORMULA>
C36H54O33

> <MOLECULAR_WEIGHT>
1014.795

> <EXACT_MASS>
1014.254734199

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
90.65704003475685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[3-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-8.411799361

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.8741941993821936

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4280778601451094

> <JCHEM_PKA_STRONGEST_BASIC>
-4.399221710820789

> <JCHEM_POLAR_SURFACE_AREA>
533.9500000000002

> <JCHEM_REFRACTIVITY>
194.37210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[3-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
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HETATM    3  C   UNK     0      -8.027  -0.518   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.693   0.252   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0     -10.694  -2.058   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.694  -0.518   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.028   0.252   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.361  -4.368   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.361  -2.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.027  -2.058   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.693  -2.828   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.360  -2.058   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.026  -2.828   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.026  -4.368   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.360   2.562   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.692   2.562   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.026   1.792   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.026   0.252   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.360  -0.518   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.976  -2.828   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.643  -2.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.309  -2.828   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.309  -4.368   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.025  -2.058   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.025  -0.518   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.358   0.252   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.692  -0.518   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.692  -2.058   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.358  -2.828   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.358  -4.368   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.692  -5.138   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.645   7.182   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.311   4.872   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.311   6.412   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.977   7.182   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.977   8.722   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.311   9.492   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.644   0.252   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.977   2.562   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.644   1.792   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.310   2.562   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.976   1.792   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.644   4.872   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.310   4.102   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.976   4.872   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.976   6.412   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.310   7.182   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.644   6.412   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.976   0.252   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.643  -0.518   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.309   0.252   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.309   1.792   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.643   2.562   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.643   4.102   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.309   4.872   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.026  -8.988   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.360  -6.678   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.026  -7.448   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.692  -6.678   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.358  -7.448   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.358  -8.988   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.644  11.032   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       6.644   9.492   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.310   8.722   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       3.976   9.492   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.309  -7.448   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -0.025  -6.678   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.025  -5.138   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       1.507  -5.299   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3                                                            
CONECT    5    6    9                                                       
CONECT    6    2    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    5    8   10                                                  
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13                                                            
CONECT   15   17                                                            
CONECT   16   17                                                            
CONECT   17   15   16   18                                                  
CONECT   18   17   19   27                                                  
CONECT   19   12   18                                                       
CONECT   20   21                                                            
CONECT   21   20   22   50                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   51                                                  
CONECT   26   25   27                                                       
CONECT   27   18   26   28                                                  
CONECT   28   13   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   68                                                  
CONECT   31   30   59                                                       
CONECT   32   34                                                            
CONECT   33   34                                                            
CONECT   34   32   33   35                                                  
CONECT   35   34   36   48                                                  
CONECT   36   35   37   63                                                  
CONECT   37   36                                                            
CONECT   38   40                                                            
CONECT   39   40                                                            
CONECT   40   38   39   41                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   53                                                       
CONECT   43   44                                                            
CONECT   44   41   43   45                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   64                                                  
CONECT   48   35   47                                                       
CONECT   49   50                                                            
CONECT   50   21   49   51                                                  
CONECT   51   25   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   42   52   54                                                  
CONECT   54   45   53   55                                                  
CONECT   55   54                                                            
CONECT   56   58                                                            
CONECT   57   58                                                            
CONECT   58   56   57   59                                                  
CONECT   59   31   58   60                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60                                                            
CONECT   62   63                                                            
CONECT   63   36   62   64                                                  
CONECT   64   47   63   65                                                  
CONECT   65   64                                                            
CONECT   66   67                                                            
CONECT   67   60   66   68                                                  
CONECT   68   30   67   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄O₃₃

Average Mass

1014.7950 Da

Monoisotopic Mass

1014.25473 Da

IUPAC Name

4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3-{[3-({6-carboxy-4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-3,5-dihydroxyoxan-2-yl}oxy)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[(2,4,5-trihydroxy-6-methyloxan-3-yl)oxy]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(O)C(OC2OC(C(OC3OC(C)C(O)C(O)C3OC3OC(C(O)C(OC4OC(C(O)C(O)C4O)C(O)=O)C3O)C(O)=O)C(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)C(O)C1O

InChI Identifier

InChI=1/C36H54O33/c1-3-5(37)9(41)23(31(58)59-3)66-35-17(49)19(62-33-14(46)8(40)12(44)21(64-33)28(52)53)25(26(69-35)30(56)57)68-36-24(10(42)6(38)4(2)60-36)67-34-16(48)18(15(47)22(65-34)29(54)55)61-32-13(45)7(39)11(43)20(63-32)27(50)51/h3-26,31-49,58H,1-2H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)

InChI Key

GIFHBZRJNAUTFG-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Hydroxy acid
Pyran
Oxane
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	-8.4	ChemAxon
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	533.95 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	194.37 m³·mol⁻¹	ChemAxon
Polarizability	90.66 Å³	ChemAxon
Number of Rings	6	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

Not Available

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 b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose (NP0336656)

MOL for NP0336656 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

3D MOL for NP0336656 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

3D SDF for NP0336656 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

3D-SDF for NP0336656 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

PDB for NP0336656 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

3D PDB for NP0336656 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

SMILES for NP0336656 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

INCHI for NP0336656 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

Structure for NP0336656 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)

3D Structure for NP0336656 (b-D-Glucopyranuronosyl-(1->3)-a-D-galactopyranuronosyl-(1->2)-a-L-rhamnopyranosyl-(1->4)-[b-D-glucopyranuronosyl-(1->3)]-a-D-galactopyranuronosyl-(1->2)-L-rhamnopyranose)