NP-MRD: Showing NP-Card for 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0316654)

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Record Information

Version

2.0

Created at

2022-09-11 15:59:14 UTC

Updated at

2022-09-11 15:59:15 UTC

NP-MRD ID

NP0316654

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221920422D          

 33 35  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
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 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
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 33 15  1  0  0  0  0
 33 17  1  0  0  0  0
M  END

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
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   -4.6705   -0.1129    0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6867    0.5528   -0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4566   -0.9930   -0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3301   -1.7532    0.3694 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4738   -0.9630    0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023   -2.0286    1.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305221920422D          

 33 35  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0316654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O15/c1-4-7(21)9(23)13(27)17(29-4)33-15-10(24)8(22)5(2-19)31-18(15)32-14-6(3-20)30-16(28)12(26)11(14)25/h4-28H,2-3H2,1H3

> <INCHI_KEY>
SNFSYLYCDAVZGP-UHFFFAOYSA-N

> <FORMULA>
C18H32O15

> <MOLECULAR_WEIGHT>
488.4377

> <EXACT_MASS>
488.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.965553240884255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-5.427300542666666

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.087300949473779

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.241123659249038

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395536

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999993

> <JCHEM_REFRACTIVITY>
99.2063

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5   19                                                       
CONECT    3    6   20                                                       
CONECT    4    1    7   29                                                  
CONECT    5    2    8   31                                                  
CONECT    6    3   14   30                                                  
CONECT    7    4    9   21                                                  
CONECT    8    5   10   22                                                  
CONECT    9    7   13   23                                                  
CONECT   10    8   15   24                                                  
CONECT   11   12   14   25                                                  
CONECT   12   11   16   26                                                  
CONECT   13    9   17   27                                                  
CONECT   14    6   11   32                                                  
CONECT   15   10   18   33                                                  
CONECT   16   12   28   30                                                  
CONECT   17   13   29   33                                                  
CONECT   18   15   31   32                                                  
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
CONECT   28   16                                                            
CONECT   29    4   17                                                       
CONECT   30    6   16                                                       
CONECT   31    5   18                                                       
CONECT   32   14   18                                                       
CONECT   33   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Value	Source
a-L-Fucopyranosyl-(1->2)-b-D-galactopyranosyl-(1->4)-D-glucose	Generator
Α-L-fucopyranosyl-(1->2)-β-D-galactopyranosyl-(1->4)-D-glucose	Generator
2-Fucosyllactose	MeSH
2'-Fucosyllactose	MeSH

Chemical Formula

C₁₈H₃₂O₁₅

Average Mass

488.4377 Da

Monoisotopic Mass

488.17412 Da

IUPAC Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C18H32O15/c1-4-7(21)9(23)13(27)17(29-4)33-15-10(24)8(22)5(2-19)31-18(15)32-14-6(3-20)30-16(28)12(26)11(14)25/h4-28H,2-3H2,1H3

InChI Key

SNFSYLYCDAVZGP-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
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	-2.4	ALOGPS
logP	-5.4	ChemAxon
logS	-0.06	ALOGPS
pKa (Strongest Acidic)	11.24	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	248.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.21 m³·mol⁻¹	ChemAxon
Polarizability	45.97 Å³	ChemAxon
Number of Rings	3	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

FDB019340

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

3411518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0316654)

MOL for NP0316654 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0316654 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0316654 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0316654 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

PDB for NP0316654 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0316654 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0316654 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0316654 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

Structure for NP0316654 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0316654 (2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)