NP-MRD: Showing NP-Card for 2,3-Butanediol apiosylglucoside (NP0335846)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 03:31:08 UTC

Updated at

2024-09-11 03:31:08 UTC

NP-MRD ID

NP0335846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-Butanediol apiosylglucoside

Description

2,3-Butanediol apiosylglucoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on 2,3-Butanediol apiosylglucoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306032D          

 26 27  0  0  0  0            999 V2000
   -3.5316   -8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -7.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -7.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -8.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   -5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -5.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  8  1  0  0  0  0
 26 13  1  0  0  0  0
M  END


  Mrv2104 05262306032D          

 26 27  0  0  0  0            999 V2000
   -3.5316   -8.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -7.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -8.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -7.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040   -4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889   -5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2329   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -8.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -3.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2094   -5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383   -6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -6.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -5.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  8  1  0  0  0  0
 26 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C15H28O11/c1-6(17)7(2)25-13-11(20)10(19)9(18)8(26-13)3-23-14-12(21)15(22,4-16)5-24-14/h6-14,16-22H,3-5H2,1-2H3

> <INCHI_KEY>
IXOASERJLNPXSS-UHFFFAOYNA-N

> <FORMULA>
C15H28O11

> <MOLECULAR_WEIGHT>
384.378

> <EXACT_MASS>
384.163161722

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82217717975429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-hydroxybutan-2-yl)oxy]oxane-3,4,5-triol

> <JCHEM_LOGP>
-3.4228637369999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31606255950152

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70430958499943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0131777260296753

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
82.47470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-hydroxybutan-2-yl)oxy]oxane-3,4,5-triol

> <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                                  
HETATM    1  C   UNK     0      -6.592 -16.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.845 -13.838   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.851  -7.448   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.832  -1.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.556  -3.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.687 -15.406   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.313 -13.999   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.756  -8.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.287  -8.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.193  -9.778   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.566 -11.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.035 -11.346   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.339  -1.601   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.156 -15.567   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.914  -7.126   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.724  -9.617   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.471 -12.431   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.512  -2.854   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.771  -1.281   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.477  -6.041   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.032  -4.795   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.408 -12.753   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.129 -10.100   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8   23                                                       
CONECT    4   15   16                                                       
CONECT    5   15   24                                                       
CONECT    6    1    7   17                                                  
CONECT    7    2    6   25                                                  
CONECT    8    3    9   26                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   13   20                                                  
CONECT   12   14   15   21                                                  
CONECT   13   11   25   26                                                  
CONECT   14   12   23   24                                                  
CONECT   15    4    5   12   22                                             
CONECT   16    4                                                            
CONECT   17    6                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   15                                                            
CONECT   23    3   14                                                       
CONECT   24    5   14                                                       
CONECT   25    7   13                                                       
CONECT   26    8   13                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₈O₁₁

Average Mass

384.3780 Da

Monoisotopic Mass

384.16316 Da

IUPAC Name

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-hydroxybutan-2-yl)oxy]oxane-3,4,5-triol

Traditional Name

2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[(3-hydroxybutan-2-yl)oxy]oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(O)C(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1/C15H28O11/c1-6(17)7(2)25-13-11(20)10(19)9(18)8(26-13)3-23-14-12(21)15(22,4-16)5-24-14/h6-14,16-22H,3-5H2,1-2H3

InChI Key

IXOASERJLNPXSS-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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
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	-3.4	ChemAxon
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.47 m³·mol⁻¹	ChemAxon
Polarizability	37.82 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

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 2,3-Butanediol apiosylglucoside (NP0335846)

MOL for NP0335846 (2,3-Butanediol apiosylglucoside)

3D MOL for NP0335846 (2,3-Butanediol apiosylglucoside)

3D SDF for NP0335846 (2,3-Butanediol apiosylglucoside)

3D-SDF for NP0335846 (2,3-Butanediol apiosylglucoside)

PDB for NP0335846 (2,3-Butanediol apiosylglucoside)

3D PDB for NP0335846 (2,3-Butanediol apiosylglucoside)

SMILES for NP0335846 (2,3-Butanediol apiosylglucoside)

INCHI for NP0335846 (2,3-Butanediol apiosylglucoside)

Structure for NP0335846 (2,3-Butanediol apiosylglucoside)

3D Structure for NP0335846 (2,3-Butanediol apiosylglucoside)