MiMeDB: Showing metabocard for Inulobiose (MMDBc0000272)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:48:20 UTC

Update Date

2024-04-30 19:31:44 UTC

Metabolite ID

MMDBc0000272

Metabolite Identification

Common Name

Inulobiose

Description

Inulobiose is found in herbs and spices. Inulobiose is a constituent of Artemisia absinthium (wormwood) leaves and Artemisia dracunculus (tarragon) roots

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029898
     RDKit          3D
Inulobiose
 45 46  0  0  0  0  0  0  0  0999 V2000
   -5.8642   -1.5838    0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512   -0.5979   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -0.6634   -0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0300    0.2409   -0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6311   -0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0743    2.0169    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.3838   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.8240   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.6772   -0.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9048    1.4508   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    2.8055   -1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -0.6480   -0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.8444   -0.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5534   -2.3213   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782   -2.5158    0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.1004    0.9729 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6419    0.1614    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    1.1635    0.6098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8910    1.6873    1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.0472    1.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5897    0.7649    2.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -0.3510    1.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7634   -1.4239    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543   -2.3267    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -0.8868   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719    0.3656   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.6826   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    2.3917    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.9376   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -0.7013   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    1.0413   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    1.3024   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    3.2748   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -0.4199   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -2.7038    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -2.8740   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -2.1206   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -0.6667    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -0.5487    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    1.8837    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.3791    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -1.0160    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    1.1547    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    0.5728    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -1.0673    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 18  9  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  6 28  1  0
  7 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  1
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  6
 21 43  1  0
 22 44  1  1
 23 45  1  0
M  END


  Mrv0541 02241220532D          

 23 24  0  0  1  0            999 V2000
    2.9470   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    0.1803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0625    0.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665    0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    1.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636    2.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8761    2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    2.7340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7693    1.9135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4838    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156    1.5780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8441    0.7710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808    3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    3.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -0.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0665   -0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -1.0893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5119   -1.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020   -1.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7171   -1.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -1.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
  6 15  1  1  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000272

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
WOHYVFWWTVNXTP-TWOHWVPZSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.758528596147904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.354295063666667

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.008159224268773

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.261536610952378

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814289697182543

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
69.2115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
inulin preparation

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029898
     RDKit          3D
Inulobiose
 45 46  0  0  0  0  0  0  0  0999 V2000
   -5.8642   -1.5838    0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512   -0.5979   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -0.6634   -0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0300    0.2409   -0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6311   -0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0743    2.0169    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.3838   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.8240   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.6772   -0.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9048    1.4508   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    2.8055   -1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -0.6480   -0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.8444   -0.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5534   -2.3213   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782   -2.5158    0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.1004    0.9729 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6419    0.1614    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    1.1635    0.6098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8910    1.6873    1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.0472    1.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5897    0.7649    2.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -0.3510    1.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7634   -1.4239    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543   -2.3267    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -0.8868   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719    0.3656   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.6826   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    2.3917    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.9376   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -0.7013   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    1.0413   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    1.3024   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    3.2748   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -0.4199   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -2.7038    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -2.8740   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -2.1206   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -0.6667    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -0.5487    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    1.8837    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.3791    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -1.0160    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    1.1547    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    0.5728    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -1.0673    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 18  9  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  6 28  1  0
  7 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  1
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  6
 21 43  1  0
 22 44  1  1
 23 45  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.501  -0.569   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.747   0.337   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.717   1.481   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.777   1.481   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.302   2.946   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.332   4.090   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.102   5.424   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.608   5.103   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.769   3.572   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.103   2.802   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.362   2.946   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.042   1.439   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.753   6.134   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.217   5.658   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.086   4.995   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.247   6.527   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.993  -0.569   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.457  -0.093   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.517  -2.033   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.422  -3.279   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.977  -2.033   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.072  -3.279   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.540  -3.118   0.000  0.00  0.00           O+0
CONECT    1    2   21                                                       
CONECT    2    1    3    4   17                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11   15                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6   12                                                  
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13                                                            
CONECT   15    6   16                                                       
CONECT   16   15                                                            
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    1   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0029898
HETATM    1  O1  UNL     1      -5.864  -1.584   0.280  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.251  -0.598  -0.528  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.774  -0.663  -0.222  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.030   0.241  -0.932  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.949   0.631  -0.197  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.074   2.017   0.040  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.619   0.384  -0.882  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.367   0.824  -0.027  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.656   0.677  -0.478  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.905   1.451  -1.780  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.670   2.805  -1.571  1.00  0.00           O  
HETATM   12  O6  UNL     1       1.973  -0.648  -0.730  1.00  0.00           O  
HETATM   13  C7  UNL     1       3.282  -0.844  -0.346  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.553  -2.321  -0.130  1.00  0.00           C  
HETATM   15  O7  UNL     1       4.878  -2.516   0.257  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.335  -0.100   0.973  1.00  0.00           C  
HETATM   17  O8  UNL     1       4.642   0.161   1.366  1.00  0.00           O  
HETATM   18  C10 UNL     1       2.586   1.163   0.610  1.00  0.00           C  
HETATM   19  O9  UNL     1       1.891   1.687   1.694  1.00  0.00           O  
HETATM   20  C11 UNL     1      -2.010  -0.047   1.147  1.00  0.00           C  
HETATM   21  O10 UNL     1      -1.590   0.765   2.179  1.00  0.00           O  
HETATM   22  C12 UNL     1      -3.508  -0.351   1.239  1.00  0.00           C  
HETATM   23  O11 UNL     1      -3.763  -1.424   2.061  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.254  -2.327   0.440  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.433  -0.887  -1.562  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.672   0.366  -0.246  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.379  -1.683  -0.410  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.248   2.392   0.398  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.601   0.938  -1.841  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.538  -0.701  -1.100  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.282   1.041  -2.593  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.962   1.302  -2.112  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.524   3.275  -1.433  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.015  -0.420  -1.069  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.921  -2.704   0.678  1.00  0.00           H  
HETATM   36  H13 UNL     1       3.408  -2.874  -1.080  1.00  0.00           H  
HETATM   37  H14 UNL     1       5.505  -2.121  -0.427  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.761  -0.667   1.722  1.00  0.00           H  
HETATM   39  H16 UNL     1       4.901  -0.549   2.010  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.342   1.884   0.214  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.424   2.379   2.164  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.496  -1.016   1.103  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.405   1.155   2.598  1.00  0.00           H  
HETATM   44  H21 UNL     1      -4.057   0.573   1.514  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.269  -1.067   2.860  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3   25   26
CONECT    3    4   22   27
CONECT    4    5
CONECT    5    6    7   20
CONECT    6   28
CONECT    7    8   29   30
CONECT    8    9
CONECT    9   10   12   18
CONECT   10   11   31   32
CONECT   11   33
CONECT   12   13
CONECT   13   14   16   34
CONECT   14   15   35   36
CONECT   15   37
CONECT   16   17   18   38
CONECT   17   39
CONECT   18   19   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   44
CONECT   23   45
END

HMDB0029898
     RDKit          3D
Inulobiose
 45 46  0  0  0  0  0  0  0  0999 V2000
   -5.8642   -1.5838    0.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512   -0.5979   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -0.6634   -0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0300    0.2409   -0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    0.6311   -0.1968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0743    2.0169    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.3838   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    0.8240   -0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    0.6772   -0.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9048    1.4508   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    2.8055   -1.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -0.6480   -0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -0.8444   -0.3461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5534   -2.3213   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782   -2.5158    0.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.1004    0.9729 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6419    0.1614    1.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    1.1635    0.6098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8910    1.6873    1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103   -0.0472    1.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5897    0.7649    2.1792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084   -0.3510    1.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7634   -1.4239    2.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2543   -2.3267    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -0.8868   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6719    0.3656   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -1.6826   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    2.3917    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    0.9376   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -0.7013   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823    1.0413   -2.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    1.3024   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    3.2748   -1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -0.4199   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -2.7038    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -2.8740   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051   -2.1206   -0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -0.6667    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010   -0.5487    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    1.8837    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.3791    2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4956   -1.0160    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    1.1547    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    0.5728    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -1.0673    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 18  9  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  6 28  1  0
  7 29  1  0
  7 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  6
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  1
 17 39  1  0
 18 40  1  6
 19 41  1  0
 20 42  1  6
 21 43  1  0
 22 44  1  1
 23 45  1  0
M  END

Synonyms

Value	Source
(2R,3S,4S,5R)-2-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy}methyl)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol	ChEBI
beta-D-Fructofuranosyl-(2->1)-beta-D-fructose	ChEBI
b-D-Fructofuranosyl-(2->1)-b-D-fructose	Generator
Β-D-fructofuranosyl-(2->1)-β-D-fructose	Generator
1-O-b-D-Fructofuranosyl-D-fructose	HMDB
Difructan	HMDB
Inulin	HMDB
1-O-beta-D-Fructo-furanosyl-D-fructose	HMDB
Inulobiose	MeSH

Molecular Formula

C₁₂H₂₂O₁₁

Average Mass

342.2965

Monoisotopic Mass

342.116211546

IUPAC Name

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

Traditional Name

inulin preparation

CAS Registry Number

470-58-6

SMILES

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

InChI Identifier

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

InChI Key

WOHYVFWWTVNXTP-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	531 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4.4	ChemAxon
logS	0.19	ALOGPS
pKa (Strongest Acidic)	10.26	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	31.76 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9666000000-8a188eb7596627e15d4e	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-066r-2904216000-ca2b5c28591f711e9d11	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01qc-2904000000-e2e08adc9b53f1785c30	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1903000000-9063aaca229bf0312985	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9500000000-860611e675118db8d45c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fu-2903000000-3bbeafd1674b04738ade	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fs-0900000000-ea572cfa016357a5af94	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-8900000000-319be26423bdd5a5f47e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-054o-0019000000-d4d6e9b24414523e7889	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000j-9723000000-0732e398e6b49219b995	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-9110000000-a6188a0b853e24548262	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0296-1869000000-6632aacee4c2e55c14fe	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9442000000-35111218d4a55b7bc7f2	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9220000000-4add801f18f1e1987ee9	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

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

Not Available

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	Firmicutes	42	Human ; Human supragingival plaque; Human saliva; Human subgingival plaque; Human feces; Human stool; Human urine; Human sputum; Human mucosa	Microbial culture
Bacteria	Bacteroidetes	12	Human saliva; Human stool; Human feces; Human ; Human urine	Microbial culture
Bacteria	Spirochaetes	2		Microbial culture
Bacteria	Actinobacteria	2	Human ; Human feces; Human stool; Human saliva; Human mucosa	Microbial culture

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0029898

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439552

PDB ID

Not Available

ChEBI ID

146129

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Whiley RA, Beighton D: Emended descriptions and recognition of Streptococcus constellatus, Streptococcus intermedius, and Streptococcus anginosus as distinct species. Int J Syst Bacteriol. 1991 Jan;41(1):1-5. doi: 10.1099/00207713-41-1-1. [PubMed:1995029 ]
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Showing metabocard for Inulobiose (MMDBc0000272)

MOL for #<Metabolite:0x00007fd12c317978>

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Structure for #<Metabolite:0x00007fd12c317978>

3D Structure for #<Metabolite:0x00007fd12c317978>