MiMeDB: Showing metabocard for Levanbiose (MMDBc0049979)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:47:30 UTC

Update Date

2022-09-01 02:17:41 UTC

Metabolite ID

MMDBc0049979

Metabolite Identification

Common Name

Levanbiose

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05041406472D          

 29 30  0  0  1  0            999 V2000
    0.0575   -2.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -5.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -2.2599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6759   -4.1722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3946   -1.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2890   -3.6202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0035   -4.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0620   -2.2599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8320   -4.8396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8071   -3.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2290   -1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175   -6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -4.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -0.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -3.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -2.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525   -4.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -3.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -4.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -3.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -1.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -3.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -1.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -3.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -1.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  6  2  1  1  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  6  0  0  0
 11  9  1  0  0  0  0
 12  4  1  6  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
  7 16  1  6  0  0  0
  8 17  1  6  0  0  0
  9 18  1  1  0  0  0
 10 19  1  1  0  0  0
 11 20  1  1  0  0  0
 21  2  1  0  0  0  0
 12 21  1  1  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
 23  5  1  0  0  0  0
 23 12  1  0  0  0  0
  5 24  1  6  0  0  0
  6 25  1  6  0  0  0
  7 26  1  1  0  0  0
  8 27  1  1  0  0  0
  9 28  1  6  0  0  0
 10 29  1  6  0  0  0
M  END


  Mrv0541 05041406472D          

 29 30  0  0  1  0            999 V2000
    0.0575   -2.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -5.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -2.2599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6759   -4.1722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3946   -1.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2890   -3.6202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0035   -4.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0620   -2.2599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8320   -4.8396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8071   -3.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2290   -1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175   -6.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9671   -4.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -0.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -3.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -2.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6525   -4.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -3.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -4.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -3.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -1.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478   -3.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -1.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -3.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -3.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -1.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  6  2  1  1  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  6  0  0  0
 11  9  1  0  0  0  0
 12  4  1  6  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
  7 16  1  6  0  0  0
  8 17  1  6  0  0  0
  9 18  1  1  0  0  0
 10 19  1  1  0  0  0
 11 20  1  1  0  0  0
 21  2  1  0  0  0  0
 12 21  1  1  0  0  0
 22  6  1  0  0  0  0
 22 11  1  0  0  0  0
 23  5  1  0  0  0  0
 23 12  1  0  0  0  0
  5 24  1  6  0  0  0
  6 25  1  6  0  0  0
  7 26  1  1  0  0  0
  8 27  1  1  0  0  0
  9 28  1  6  0  0  0
 10 29  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049979

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
FEXBYMWJVRXRSN-TWOHWVPZSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.532506430662785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-5-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2-(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.354295063666667

> <ALOGPS_LOGS>
0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.007676463406723

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.277612163981686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981432651413633

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
69.2115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levanbiose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    5   13                                                       
CONECT    2    6   21                                                       
CONECT    3   11   14                                                       
CONECT    4   12   15                                                       
CONECT    5    1    7   23   24                                             
CONECT    6    2    8   22   25                                             
CONECT    7    5   10   16   26                                             
CONECT    8    6    9   17   27                                             
CONECT    9    8   11   18   28                                             
CONECT   10    7   12   19   29                                             
CONECT   11    3    9   20   22                                             
CONECT   12    4   10   21   23                                             
CONECT   13    1                                                            
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21    2   12                                                       
CONECT   22    6   11                                                       
CONECT   23    5   12                                                       
CONECT   24    5                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

Synonyms

Value	Source
O-beta-D-Fructofuranosyl-(2-6)beta-D-fructofuranoside	MeSH

Molecular Formula

C₁₂H₂₂O₁₁

Average Mass

342.2965

Monoisotopic Mass

342.116211546

IUPAC Name

(2R,3S,4S,5R)-5-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-2-(hydroxymethyl)oxolane-2,3,4-triol

Traditional Name

levanbiose

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1

InChI Key

FEXBYMWJVRXRSN-TWOHWVPZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
C-glycosyl compound
Ketal
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glycoside (CHEBI:6435 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	501 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4.4	ChemAxon
logS	0.17	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	69.21 m³·mol⁻¹	ChemAxon
Polarizability	31.53 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Bacteroidetes	2	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	3	Human feces; Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01725

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439555

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Levanbiose (MMDBc0049979)

MOL for #<Metabolite:0x00007f9230db77b0>

3D MOL for #<Metabolite:0x00007f9230db77b0>

3D SDF for #<Metabolite:0x00007f9230db77b0>

3D-SDF for #<Metabolite:0x00007f9230db77b0>

PDB for #<Metabolite:0x00007f9230db77b0>

3D PDB for #<Metabolite:0x00007f9230db77b0>

SMILES for #<Metabolite:0x00007f9230db77b0>

INCHI for #<Metabolite:0x00007f9230db77b0>

Structure for #<Metabolite:0x00007f9230db77b0>

3D Structure for #<Metabolite:0x00007f9230db77b0>