MiMeDB: Showing metabocard for Levan (MMDBc0000246)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:41:11 UTC

Update Date

2024-04-30 19:31:39 UTC

Metabolite ID

MMDBc0000246

Metabolite Identification

Common Name

Levan

Description

Levan is a substantial component of bacterial plaque produced by certain streptococci and actinomyces, and lipopolysaccharides from Gram-negative bacteria. These bacterial products are B cell mitogens which may have an adjuvant or tolerizing effect on immune responses. (PubMed ID 346320 ).

Structure

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

Untitled Document-6
  Mrv0541 02231219452D          

 34 36  0  0  0  0            999 V2000
    0.4447    2.8160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4447    1.9910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2293    1.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    2.4035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2293    3.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3975    1.0211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3113    0.2006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

HMDB0003539
     RDKit          3D
Levan
 66 68  0  0  0  0  0  0  0  0999 V2000
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   -2.2071    0.2208   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3352   -1.2238    1.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4288   -0.7455    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2869   -2.9925   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -3.7504   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -1.0760   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.0843    0.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6323   -0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0959    1.9497   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.7123   -0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7687    3.9580   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    2.8357   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    1.5901   -2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    2.0709    0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6993    2.6116    1.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    0.6470    0.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7428   -0.1515   -2.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4181   -4.4779    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  1
  8  9  1  0
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 10 11  1  0
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 12 13  1  6
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 12 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  1
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 19 23  1  0
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 29 30  1  0
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 31 32  1  0
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 33 34  1  0
 33  3  1  0
 29 10  1  0
 25 17  1  0
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M  END

Untitled Document-6
  Mrv0541 02231219452D          

 34 36  0  0  0  0            999 V2000
    0.4447    2.8160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4447    1.9910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2293    1.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    2.4035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3975    1.0211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000246

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(CO[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O16/c19-1-7-9(23)14(28)18(5-22,33-7)31-2-8-10(24)12(26)16(3-20,32-8)6-30-15-11(25)13(27)17(29,4-21)34-15/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1

> <INCHI_KEY>
AIHDCSAXVMAMJH-GFBKWZILSA-N

> <FORMULA>
C18H32O16

> <MOLECULAR_WEIGHT>
504.4371

> <EXACT_MASS>
504.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61786684364046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-6.261129065666667

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.813760387003148

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.22617457834656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4539656704035

> <JCHEM_POLAR_SURFACE_AREA>
268.67999999999995

> <JCHEM_REFRACTIVITY>
101.8442

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fructans

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003539
     RDKit          3D
Levan
 66 68  0  0  0  0  0  0  0  0999 V2000
   -1.9359    1.3277   -1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    0.2208   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.4792   -1.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5299   -0.9610   -0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   -0.0545    0.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0754   -0.6296    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101    0.3302    2.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    0.5665    0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -0.1732    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -1.2238    1.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4288   -0.7455    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -1.6207    0.2076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2869   -2.9925   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -3.7504   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -1.0760   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.0843    0.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6323   -0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0959    1.9497   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.7123   -0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7687    3.9580   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    2.8357   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    1.5901   -2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    2.0709    0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6993    2.6116    1.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    0.6470    0.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5566   -0.1686    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -1.7676    1.6901 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5737   -0.6116    2.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -1.7929    2.2774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8811   -3.0684    2.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674    1.0024   -0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1191    2.2702   -0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956    0.5203   -2.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7428   -0.1515   -2.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.1651   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -0.4765   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    0.5983   -3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -1.3361   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -1.4726    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9467   -0.9223    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -0.0883    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    0.5483    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -0.5910    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -2.0832    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -2.9820   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -3.5156    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -4.4779    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.8972   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -1.8458   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    0.0394   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    4.4600    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    3.5281   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496    3.2757   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    1.6538   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    2.1238    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    2.7563    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    0.3094    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411   -1.1281    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -2.6854    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.5013    3.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -1.1606    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -3.2334    3.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528    1.1134   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434    2.4486    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.3526   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321   -1.0385   -1.9635 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  0
  6  7  1  0
  5  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 29 10  1  0
 25 17  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  6
  6 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  6
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  6
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  6
 24 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  1
 30 62  1  0
 31 63  1  1
 32 64  1  0
 33 65  1  6
 34 66  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-6                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       0.830   5.257   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.830   3.717   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.295   3.241   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.200   4.487   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.295   5.732   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.475   1.906   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.314   0.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.808   0.054   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.038   1.388   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.068   2.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.488  -3.396   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.488  -4.936   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.024  -5.412   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.881  -4.166   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.024  -2.920   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.838   3.866   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.459  -0.656   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.310  -2.150   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.734  -5.841   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.344   5.517   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.416   6.162   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.823   3.438   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.416   2.811   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.771   7.197   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.344   3.456   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.650  -1.513   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.182  -1.353   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.734  -2.491   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.452  -6.877   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.809   2.676   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.809   5.041   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.378   3.866   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.644  -2.920   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.959  -7.197   0.000  0.00  0.00           O+0
CONECT    1    2    5   21                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20   25                                             
CONECT    5    4    1   24                                                  
CONECT    6    7   10   30                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   16   22                                             
CONECT   11   12   15   28                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11   18   26                                             
CONECT   16   10   32                                                       
CONECT   17    7                                                            
CONECT   18   15   33                                                       
CONECT   19   12                                                            
CONECT   20    4   31                                                       
CONECT   21    1                                                            
CONECT   22   10   23                                                       
CONECT   23    2   22                                                       
CONECT   24    5                                                            
CONECT   25    4                                                            
CONECT   26   15   27                                                       
CONECT   27    8   26                                                       
CONECT   28   11                                                            
CONECT   29   13   34                                                       
CONECT   30    6                                                            
CONECT   31   20                                                            
CONECT   32   16                                                            
CONECT   33   18                                                            
CONECT   34   29                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0003539
HETATM    1  O1  UNL     1      -1.936   1.328  -1.526  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.207   0.221  -2.321  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.482  -0.479  -1.920  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.530  -0.961  -0.656  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.981  -0.055   0.249  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.075  -0.630   1.157  1.00  0.00           C  
HETATM    7  O3  UNL     1      -5.510   0.330   2.070  1.00  0.00           O  
HETATM    8  O4  UNL     1      -2.999   0.566   0.972  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.185  -0.173   1.734  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.335  -1.224   1.151  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.429  -0.746   0.208  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.630  -1.621   0.208  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.287  -2.993  -0.314  1.00  0.00           C  
HETATM   14  O6  UNL     1       1.474  -3.750  -0.244  1.00  0.00           O  
HETATM   15  C9  UNL     1       1.838  -1.076  -0.473  1.00  0.00           C  
HETATM   16  O7  UNL     1       2.257   0.084   0.168  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.388   0.632  -0.435  1.00  0.00           C  
HETATM   18  O8  UNL     1       3.096   1.950  -0.751  1.00  0.00           O  
HETATM   19  C11 UNL     1       4.200   2.712  -0.480  1.00  0.00           C  
HETATM   20  O9  UNL     1       3.769   3.958  -0.033  1.00  0.00           O  
HETATM   21  C12 UNL     1       5.019   2.836  -1.748  1.00  0.00           C  
HETATM   22  O10 UNL     1       5.428   1.590  -2.209  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.980   2.071   0.623  1.00  0.00           C  
HETATM   24  O11 UNL     1       4.699   2.612   1.876  1.00  0.00           O  
HETATM   25  C14 UNL     1       4.492   0.647   0.582  1.00  0.00           C  
HETATM   26  O12 UNL     1       5.557  -0.169   0.205  1.00  0.00           O  
HETATM   27  C15 UNL     1       0.925  -1.768   1.690  1.00  0.00           C  
HETATM   28  O13 UNL     1       1.574  -0.612   2.175  1.00  0.00           O  
HETATM   29  C16 UNL     1      -0.460  -1.793   2.277  1.00  0.00           C  
HETATM   30  O14 UNL     1      -0.881  -3.068   2.629  1.00  0.00           O  
HETATM   31  C17 UNL     1      -4.667   1.002  -0.587  1.00  0.00           C  
HETATM   32  O15 UNL     1      -4.119   2.270  -0.409  1.00  0.00           O  
HETATM   33  C18 UNL     1      -4.596   0.520  -2.013  1.00  0.00           C  
HETATM   34  O16 UNL     1      -5.743  -0.152  -2.414  1.00  0.00           O  
HETATM   35  H1  UNL     1      -1.846   2.165  -2.043  1.00  0.00           H  
HETATM   36  H2  UNL     1      -1.346  -0.476  -2.378  1.00  0.00           H  
HETATM   37  H3  UNL     1      -2.362   0.598  -3.355  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.639  -1.336  -2.622  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.675  -1.473   1.763  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.947  -0.922   0.540  1.00  0.00           H  
HETATM   41  H7  UNL     1      -5.697  -0.088   2.963  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.491   0.548   2.267  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.795  -0.591   2.592  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.845  -2.083   0.706  1.00  0.00           H  
HETATM   45  H11 UNL     1       0.011  -2.982  -1.389  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.446  -3.516   0.308  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.418  -4.478   0.402  1.00  0.00           H  
HETATM   48  H14 UNL     1       1.676  -0.897  -1.549  1.00  0.00           H  
HETATM   49  H15 UNL     1       2.651  -1.846  -0.412  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.730   0.039  -1.303  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.568   4.460   0.272  1.00  0.00           H  
HETATM   52  H18 UNL     1       5.866   3.528  -1.564  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.350   3.276  -2.513  1.00  0.00           H  
HETATM   54  H20 UNL     1       6.308   1.654  -2.674  1.00  0.00           H  
HETATM   55  H21 UNL     1       6.089   2.124   0.437  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.737   2.756   1.972  1.00  0.00           H  
HETATM   57  H23 UNL     1       4.147   0.309   1.584  1.00  0.00           H  
HETATM   58  H24 UNL     1       5.341  -1.128   0.354  1.00  0.00           H  
HETATM   59  H25 UNL     1       1.461  -2.685   1.934  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.301  -0.501   3.119  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.519  -1.161   3.188  1.00  0.00           H  
HETATM   62  H28 UNL     1      -0.552  -3.233   3.551  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.753   1.113  -0.355  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.143   2.449   0.562  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.341   1.353  -2.723  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.732  -1.039  -1.964  1.00  0.00           H  
CONECT    1    2   35
CONECT    2    3   36   37
CONECT    3    4   33   38
CONECT    4    5
CONECT    5    6    8   31
CONECT    6    7   39   40
CONECT    7   41
CONECT    8    9
CONECT    9   10   42   43
CONECT   10   11   29   44
CONECT   11   12
CONECT   12   13   15   27
CONECT   13   14   45   46
CONECT   14   47
CONECT   15   16   48   49
CONECT   16   17
CONECT   17   18   25   50
CONECT   18   19
CONECT   19   20   21   23
CONECT   20   51
CONECT   21   22   52   53
CONECT   22   54
CONECT   23   24   25   55
CONECT   24   56
CONECT   25   26   57
CONECT   26   58
CONECT   27   28   29   59
CONECT   28   60
CONECT   29   30   61
CONECT   30   62
CONECT   31   32   33   63
CONECT   32   64
CONECT   33   34   65
CONECT   34   66
END

HMDB0003539
     RDKit          3D
Levan
 66 68  0  0  0  0  0  0  0  0999 V2000
   -1.9359    1.3277   -1.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    0.2208   -2.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816   -0.4792   -1.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5299   -0.9610   -0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9812   -0.0545    0.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0754   -0.6296    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101    0.3302    2.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    0.5665    0.9722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -0.1732    1.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352   -1.2238    1.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4288   -0.7455    0.2084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -1.6207    0.2076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2869   -2.9925   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -3.7504   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -1.0760   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.0843    0.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6323   -0.4352 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0959    1.9497   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.7123   -0.4801 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7687    3.9580   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    2.8357   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    1.5901   -2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    2.0709    0.6226 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6993    2.6116    1.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    0.6470    0.5817 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5566   -0.1686    0.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -1.7676    1.6901 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5737   -0.6116    2.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -1.7929    2.2774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8811   -3.0684    2.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674    1.0024   -0.5870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1191    2.2702   -0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5956    0.5203   -2.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7428   -0.1515   -2.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.1651   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -0.4765   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    0.5983   -3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6390   -1.3361   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747   -1.4726    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9467   -0.9223    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -0.0883    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    0.5483    2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -0.5910    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -2.0832    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107   -2.9820   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -3.5156    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -4.4779    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.8972   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -1.8458   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    0.0394   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677    4.4600    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    3.5281   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496    3.2757   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    1.6538   -2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    2.1238    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    2.7563    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    0.3094    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411   -1.1281    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607   -2.6854    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.5013    3.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186   -1.1606    3.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -3.2334    3.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528    1.1134   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434    2.4486    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.3526   -2.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7321   -1.0385   -1.9635 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  0
  6  7  1  0
  5  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  5 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33  3  1  0
 29 10  1  0
 25 17  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  6
  6 39  1  0
  6 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  6
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 17 50  1  6
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  6
 24 56  1  0
 25 57  1  1
 26 58  1  0
 27 59  1  6
 28 60  1  0
 29 61  1  1
 30 62  1  0
 31 63  1  1
 32 64  1  0
 33 65  1  6
 34 66  1  0
M  END

Synonyms

Value	Source
Polyfructose	MeSH
(2,6-beta-D-Fructosyl)N	HMDB
(2,6-beta-D-Fructosyl)n+1	HMDB
(2,6-beta-delta-Fructosyl)N	HMDB
(2,6-beta-delta-Fructosyl)n+1	HMDB
2,6-beta-D-Fructan	HMDB
2,6-beta-delta-Fructan	HMDB
Fructan	HMDB
Levan N	HMDB

Molecular Formula

C₁₈H₃₂O₁₆

Average Mass

504.4371

Monoisotopic Mass

504.169034976

IUPAC Name

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

Traditional Name

fructans

CAS Registry Number

9013-95-0

SMILES

OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(CO[C@H]3O[C@](O)(CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C18H32O16/c19-1-7-9(23)14(28)18(5-22,33-7)31-2-8-10(24)12(26)16(3-20,32-8)6-30-15-11(25)13(27)17(29,4-21)34-15/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11+,12+,13+,14+,15+,16+,17-,18-/m1/s1

InChI Key

AIHDCSAXVMAMJH-GFBKWZILSA-N

Chemical Taxonomy

Description

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

C-glycosyl compound
Disaccharide
O-glycosyl compound
Ketal
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Acetal
Primary alcohol
Hydrocarbon derivative
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	311 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-6.3	ChemAxon
logS	-0.21	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	268.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	101.84 m³·mol⁻¹	ChemAxon
Polarizability	47.62 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-6240900000-f1c5bb82595b7adde7a0	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0159-4403119000-0804d302073c73682666	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05n0-2689750000-eb151ecc90899c68eb42	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-0709000000-943bc21e712c718fe599	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uec-4920000000-89d6f0013703f6c7c921	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-3904110000-2e605b3697e7dbace613	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ta-0900100000-3bc5ee3e1276649fddf1	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-6900000000-d203a8851f7ebaeeb171	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0504980000-ec443f82f8215c5498e5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0550-5918320000-d87ea24b93941a8934e6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07i6-9331000000-4379b9b8f4faa92df1ba	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0109780000-e8a164594ecf7a12328d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9735610000-17245480c4f31d107b11	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9301000000-8242465d27bd00a06bd3	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Feces
Pancreas

Tissue Locations

Pancreas

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	Firmicutes	48	Human ; Human supragingival plaque; Human saliva; Human subgingival plaque; Human feces; Human stool; Human urine; Human sputum; Human mucosa	Microbial culture
Bacteria	Bacteroidetes	16	Human saliva; Human stool; Human feces; Human ; Human urine	Microbial culture
Bacteria	Spirochaetes	2		Microbial culture
Bacteria	Actinobacteria	3	Human ; Human feces; Human stool; Human saliva; Human mucosa	Microbial culture

Exposure Sources

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
Human Pancreas	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0003539

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

Levan

METLIN ID

6945

PubChem Compound

22833608

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kleessen B, Elsayed NA, Loehren U, Schroedl W, Krueger M: Jerusalem artichokes stimulate growth of broiler chickens and protect them against endotoxins and potential cecal pathogens. J Food Prot. 2003 Nov;66(11):2171-5. doi: 10.4315/0362-028x-66.11.2171. [PubMed:14627303 ]

Showing metabocard for Levan (MMDBc0000246)

MOL for #<Metabolite:0x00007fdb025bc680>

3D MOL for #<Metabolite:0x00007fdb025bc680>

3D SDF for #<Metabolite:0x00007fdb025bc680>

3D-SDF for #<Metabolite:0x00007fdb025bc680>

PDB for #<Metabolite:0x00007fdb025bc680>

3D PDB for #<Metabolite:0x00007fdb025bc680>

SMILES for #<Metabolite:0x00007fdb025bc680>

INCHI for #<Metabolite:0x00007fdb025bc680>

Structure for #<Metabolite:0x00007fdb025bc680>

3D Structure for #<Metabolite:0x00007fdb025bc680>