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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:13:06 UTC

Update Date

2022-03-07 02:55:58 UTC

HMDB ID

HMDB0038870

Secondary Accession Numbers

HMDB38870

Metabolite Identification

Common Name

Neobifurcose

Description

Neobifurcose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Neobifurcose has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make neobifurcose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Neobifurcose.

Structure

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


  Mrv0541 05061310422D          

 45 48  0  0  0  0            999 V2000
   -3.2577   -2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400    2.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728   -1.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    2.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940    3.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
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 11  4  1  0  0  0  0
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 44 23  1  0  0  0  0
 45 21  1  0  0  0  0
 45 24  1  0  0  0  0
M  END

HMDB0038870
     RDKit          3D
Neobifurcose
 87 90  0  0  0  0  0  0  0  0999 V2000
    6.2481   -2.5928    3.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833   -2.4362    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310422D          

 45 48  0  0  0  0            999 V2000
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    0.9098    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6928   -0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    3.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6127   -0.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2426    4.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6266    5.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167    0.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082   -0.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    3.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0277   -0.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675    2.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391    3.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    2.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    2.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
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 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
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 21 17  1  0  0  0  0
 22  5  1  0  0  0  0
 22 18  1  0  0  0  0
 23  6  1  0  0  0  0
 23 19  1  0  0  0  0
 24  7  1  0  0  0  0
 24 20  1  0  0  0  0
 25  1  1  0  0  0  0
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 28  5  1  0  0  0  0
 29  6  1  0  0  0  0
 30  7  1  0  0  0  0
 31 12  1  0  0  0  0
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 33 14  1  0  0  0  0
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 38 20  1  0  0  0  0
 39  4  1  0  0  0  0
 39 22  1  0  0  0  0
 40 11  1  0  0  0  0
 40 21  1  0  0  0  0
 41  8  1  0  0  0  0
 41 22  1  0  0  0  0
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 42 23  1  0  0  0  0
 43 10  1  0  0  0  0
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 44 17  1  0  0  0  0
 44 23  1  0  0  0  0
 45 21  1  0  0  0  0
 45 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038870

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(CO)(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(OC3(CO)OC(CO)C(O)C3O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-8-13(32)18(36)22(5-28,41-8)39-4-11-12(31)16(35)17(44-23(6-29)19(37)14(33)9(2-26)42-23)21(40-11)45-24(7-30)20(38)15(34)10(3-27)43-24/h8-21,25-38H,1-7H2

> <INCHI_KEY>
CPXARACTRWZBPQ-UHFFFAOYSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
61.47217851327321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-7.721426455000001

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.039002127084506

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.595549161485781

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489824440127316

> <JCHEM_POLAR_SURFACE_AREA>
347.8300000000001

> <JCHEM_REFRACTIVITY>
134.47549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.26e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038870
     RDKit          3D
Neobifurcose
 87 90  0  0  0  0  0  0  0  0999 V2000
    6.2481   -2.5928    3.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833   -2.4362    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -1.0449    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -0.9549    1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170   -0.1045    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    1.2910    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.6871    1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -0.2601    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    0.5305   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    0.2809   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    0.5692   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    0.4967   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.1973    0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    2.3036   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2251    6.1196   -2.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    3.4237   -2.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424    4.1641   -1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    2.0688   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270    1.1007   -2.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -0.9746   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8151   -1.9931    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -3.3419    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -3.3146   -1.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -2.2472    2.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -2.0701    2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8713   -2.5564    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3242   -1.3942   -1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6899   -2.0735    0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -1.1742   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -1.3944   -2.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4295   -2.0692   -0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3348   -3.2073    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   -0.2785    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9674    2.0476   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    2.5906    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.6109   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.2101   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.9209   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4913    2.1353    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210    3.7569    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    3.6193    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    3.7433   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    5.7587   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    5.7143   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    7.0040   -2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    3.2438   -3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    5.0911   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    1.8732   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    1.4948   -3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915   -1.2239   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -3.7365    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9458   -2.3205   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5446   -2.2506   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.0091   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403   -1.9384   -0.8366 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
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 45 87  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.081  -4.322   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.728   4.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.747   7.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.869   0.118   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.436   0.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.283   2.911   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.427   4.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.176  -3.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.196   4.894   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.282   7.121   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.839   1.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.668   0.943   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.636  -3.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.426   6.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.036   8.026   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.698   2.087   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.222   3.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.160  -1.611   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.920   5.907   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.790   7.121   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.284   3.872   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.406  -0.706   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.759   4.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.266   5.657   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.455  -5.728   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.633   5.979   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.891   6.567   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.943   0.118   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.314   1.767   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.834   3.499   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.144  -0.522   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.731  -4.322   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.053   7.634   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.036   9.566   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.205   1.767   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.695  -1.135   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.776   6.938   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.326   7.597   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.375   0.438   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.315   2.727   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.652  -1.611   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.166   3.750   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.806   5.657   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.253   4.696   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.760   5.336   0.000  0.00  0.00           O+0
CONECT    1    8   25                                                       
CONECT    2    9   26                                                       
CONECT    3   10   27                                                       
CONECT    4   11   39                                                       
CONECT    5   22   28                                                       
CONECT    6   23   29                                                       
CONECT    7   24   30                                                       
CONECT    8    1   13   41                                                  
CONECT    9    2   14   42                                                  
CONECT   10    3   15   43                                                  
CONECT   11    4   12   40                                                  
CONECT   12   11   16   31                                                  
CONECT   13    8   18   32                                                  
CONECT   14    9   19   33                                                  
CONECT   15   10   20   34                                                  
CONECT   16   12   17   35                                                  
CONECT   17   16   21   44                                                  
CONECT   18   13   22   36                                                  
CONECT   19   14   23   37                                                  
CONECT   20   15   24   38                                                  
CONECT   21   17   40   45                                                  
CONECT   22    5   18   39   41                                             
CONECT   23    6   19   42   44                                             
CONECT   24    7   20   43   45                                             
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39    4   22                                                       
CONECT   40   11   21                                                       
CONECT   41    8   22                                                       
CONECT   42    9   23                                                       
CONECT   43   10   24                                                       
CONECT   44   17   23                                                       
CONECT   45   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0038870
HETATM    1  O1  UNL     1       6.248  -2.593   3.183  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.783  -2.436   1.908  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.424  -1.045   1.396  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.036  -0.955   1.366  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.717  -0.105   0.318  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.089   1.291   0.733  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.411   1.687   1.859  1.00  0.00           O  
HETATM    8  O4  UNL     1       3.371  -0.260   0.033  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.924   0.531  -0.992  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.457   0.281  -1.210  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.695   0.569  -0.074  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.663   0.497  -0.518  1.00  0.00           C  
HETATM   13  O6  UNL     1      -1.485   1.197   0.297  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.105   2.304  -0.241  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.853   2.958   0.930  1.00  0.00           C  
HETATM   16  O7  UNL     1      -1.961   3.321   1.931  1.00  0.00           O  
HETATM   17  O8  UNL     1      -1.194   3.257  -0.689  1.00  0.00           O  
HETATM   18  C10 UNL     1      -1.734   3.955  -1.729  1.00  0.00           C  
HETATM   19  C11 UNL     1      -1.673   5.438  -1.516  1.00  0.00           C  
HETATM   20  O9  UNL     1      -2.225   6.120  -2.586  1.00  0.00           O  
HETATM   21  C12 UNL     1      -3.086   3.424  -2.036  1.00  0.00           C  
HETATM   22  O10 UNL     1      -4.142   4.164  -1.593  1.00  0.00           O  
HETATM   23  C13 UNL     1      -3.103   2.069  -1.309  1.00  0.00           C  
HETATM   24  O11 UNL     1      -2.827   1.101  -2.229  1.00  0.00           O  
HETATM   25  C14 UNL     1      -1.078  -0.975  -0.510  1.00  0.00           C  
HETATM   26  O12 UNL     1      -1.618  -1.364   0.672  1.00  0.00           O  
HETATM   27  C15 UNL     1      -2.815  -1.993   0.731  1.00  0.00           C  
HETATM   28  C16 UNL     1      -2.898  -3.342   0.061  1.00  0.00           C  
HETATM   29  O13 UNL     1      -2.670  -3.315  -1.295  1.00  0.00           O  
HETATM   30  O14 UNL     1      -3.036  -2.247   2.101  1.00  0.00           O  
HETATM   31  C17 UNL     1      -4.345  -2.070   2.396  1.00  0.00           C  
HETATM   32  C18 UNL     1      -4.981  -3.296   3.055  1.00  0.00           C  
HETATM   33  O15 UNL     1      -4.356  -3.618   4.237  1.00  0.00           O  
HETATM   34  C19 UNL     1      -5.085  -1.613   1.196  1.00  0.00           C  
HETATM   35  O16 UNL     1      -5.871  -2.556   0.573  1.00  0.00           O  
HETATM   36  C20 UNL     1      -3.991  -1.156   0.281  1.00  0.00           C  
HETATM   37  O17 UNL     1      -4.324  -1.394  -1.046  1.00  0.00           O  
HETATM   38  C21 UNL     1       0.200  -1.832  -0.668  1.00  0.00           C  
HETATM   39  O18 UNL     1       0.690  -2.074   0.612  1.00  0.00           O  
HETATM   40  C22 UNL     1       1.235  -1.174  -1.518  1.00  0.00           C  
HETATM   41  O19 UNL     1       0.997  -1.394  -2.876  1.00  0.00           O  
HETATM   42  C23 UNL     1       5.628  -0.573  -0.782  1.00  0.00           C  
HETATM   43  O20 UNL     1       5.152  -1.761  -1.356  1.00  0.00           O  
HETATM   44  C24 UNL     1       6.902  -0.884  -0.027  1.00  0.00           C  
HETATM   45  O21 UNL     1       7.429  -2.069  -0.487  1.00  0.00           O  
HETATM   46  H1  UNL     1       6.500  -1.858   3.796  1.00  0.00           H  
HETATM   47  H2  UNL     1       7.887  -2.516   1.945  1.00  0.00           H  
HETATM   48  H3  UNL     1       6.335  -3.207   1.266  1.00  0.00           H  
HETATM   49  H4  UNL     1       6.854  -0.278   2.059  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.204   1.272   0.912  1.00  0.00           H  
HETATM   51  H6  UNL     1       4.967   2.048  -0.074  1.00  0.00           H  
HETATM   52  H7  UNL     1       4.025   2.591   1.733  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.154   1.611  -0.885  1.00  0.00           H  
HETATM   54  H9  UNL     1       3.444   0.210  -1.929  1.00  0.00           H  
HETATM   55  H10 UNL     1       1.084   0.921  -2.071  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.609   0.829  -1.552  1.00  0.00           H  
HETATM   57  H12 UNL     1      -3.491   2.135   1.347  1.00  0.00           H  
HETATM   58  H13 UNL     1      -3.521   3.757   0.618  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.490   3.619   2.707  1.00  0.00           H  
HETATM   60  H15 UNL     1      -1.089   3.743  -2.634  1.00  0.00           H  
HETATM   61  H16 UNL     1      -2.070   5.759  -0.537  1.00  0.00           H  
HETATM   62  H17 UNL     1      -0.583   5.714  -1.497  1.00  0.00           H  
HETATM   63  H18 UNL     1      -1.769   7.004  -2.742  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.234   3.244  -3.126  1.00  0.00           H  
HETATM   65  H20 UNL     1      -3.922   5.091  -1.334  1.00  0.00           H  
HETATM   66  H21 UNL     1      -4.136   1.873  -0.911  1.00  0.00           H  
HETATM   67  H22 UNL     1      -2.408   1.495  -3.057  1.00  0.00           H  
HETATM   68  H23 UNL     1      -1.691  -1.224  -1.385  1.00  0.00           H  
HETATM   69  H24 UNL     1      -3.927  -3.736   0.200  1.00  0.00           H  
HETATM   70  H25 UNL     1      -2.247  -4.092   0.579  1.00  0.00           H  
HETATM   71  H26 UNL     1      -2.273  -4.178  -1.571  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.389  -1.283   3.209  1.00  0.00           H  
HETATM   73  H28 UNL     1      -4.975  -4.115   2.310  1.00  0.00           H  
HETATM   74  H29 UNL     1      -6.054  -3.095   3.274  1.00  0.00           H  
HETATM   75  H30 UNL     1      -4.393  -4.585   4.436  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.723  -0.724   1.495  1.00  0.00           H  
HETATM   77  H32 UNL     1      -5.946  -2.320  -0.380  1.00  0.00           H  
HETATM   78  H33 UNL     1      -3.866  -0.088   0.429  1.00  0.00           H  
HETATM   79  H34 UNL     1      -5.032  -0.784  -1.366  1.00  0.00           H  
HETATM   80  H35 UNL     1      -0.055  -2.782  -1.123  1.00  0.00           H  
HETATM   81  H36 UNL     1       0.188  -1.584   1.304  1.00  0.00           H  
HETATM   82  H37 UNL     1       2.196  -1.726  -1.308  1.00  0.00           H  
HETATM   83  H38 UNL     1       1.541  -0.825  -3.450  1.00  0.00           H  
HETATM   84  H39 UNL     1       5.790   0.215  -1.536  1.00  0.00           H  
HETATM   85  H40 UNL     1       4.545  -2.251  -0.736  1.00  0.00           H  
HETATM   86  H41 UNL     1       7.571  -0.009  -0.155  1.00  0.00           H  
HETATM   87  H42 UNL     1       8.340  -1.938  -0.837  1.00  0.00           H  
CONECT    1    2   46
CONECT    2    3   47   48
CONECT    3    4   44   49
CONECT    4    5
CONECT    5    6    8   42
CONECT    6    7   50   51
CONECT    7   52
CONECT    8    9
CONECT    9   10   53   54
CONECT   10   11   40   55
CONECT   11   12
CONECT   12   13   25   56
CONECT   13   14
CONECT   14   15   17   23
CONECT   15   16   57   58
CONECT   16   59
CONECT   17   18
CONECT   18   19   21   60
CONECT   19   20   61   62
CONECT   20   63
CONECT   21   22   23   64
CONECT   22   65
CONECT   23   24   66
CONECT   24   67
CONECT   25   26   38   68
CONECT   26   27
CONECT   27   28   30   36
CONECT   28   29   69   70
CONECT   29   71
CONECT   30   31
CONECT   31   32   34   72
CONECT   32   33   73   74
CONECT   33   75
CONECT   34   35   36   76
CONECT   35   77
CONECT   36   37   78
CONECT   37   79
CONECT   38   39   40   80
CONECT   39   81
CONECT   40   41   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   87
END

HMDB0038870
     RDKit          3D
Neobifurcose
 87 90  0  0  0  0  0  0  0  0999 V2000
    6.2481   -2.5928    3.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833   -2.4362    1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -1.0449    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364   -0.9549    1.3655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170   -0.1045    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    1.2910    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.6871    1.8592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -0.2601    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    0.5305   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    0.2809   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    0.5692   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    0.4967   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    1.1973    0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    2.3036   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529    2.9578    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    3.3206    1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943    3.2571   -0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    3.9554   -1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    5.4380   -1.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    6.1196   -2.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    3.4237   -2.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424    4.1641   -1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    2.0688   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270    1.1007   -2.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -0.9746   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -1.3637    0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -1.9931    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984   -3.3419    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -3.3146   -1.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -2.2472    2.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -2.0701    2.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -3.2964    3.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -3.6176    4.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0852   -1.6129    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713   -2.5564    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909   -1.1561    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242   -1.3942   -1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003   -1.8320   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -2.0735    0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -1.1742   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -1.3944   -2.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283   -0.5735   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.7610   -1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -0.8840   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4295   -2.0692   -0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999   -1.8579    3.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868   -2.5156    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348   -3.2073    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8545   -0.2785    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2040    1.2720    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    2.0476   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    2.5906    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    1.6109   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.2101   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    0.9209   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    0.8295   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4913    2.1353    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210    3.7569    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    3.6193    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    3.7433   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    5.7587   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828    5.7143   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    7.0040   -2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336    3.2438   -3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    5.0911   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    1.8732   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    1.4948   -3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6915   -1.2239   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272   -3.7365    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466   -4.0922    0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -4.1776   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894   -1.2831    3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -4.1153    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0544   -3.0949    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3927   -4.5852    4.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -0.7240    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458   -2.3205   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657   -0.0883    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -0.7837   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551   -2.7825   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -1.5835    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963   -1.7259   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -0.8248   -3.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902    0.2150   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -2.2506   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707   -0.0091   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403   -1.9384   -0.8366 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  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 25 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  5 42  1  0
 42 43  1  0
 42 44  1  0
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 40 10  1  0
 23 14  1  0
 36 27  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  6 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  0
  9 54  1  0
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 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₄₂O₂₁

Average Molecular Weight

666.5777

Monoisotopic Molecular Weight

666.221858406

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OCC1OC(CO)(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(OC3(CO)OC(CO)C(O)C3O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C24H42O21/c25-1-8-13(32)18(36)22(5-28,41-8)39-4-11-12(31)16(35)17(44-23(6-29)19(37)14(33)9(2-26)42-23)21(40-11)45-24(7-30)20(38)15(34)10(3-27)43-24/h8-21,25-38H,1-7H2

InChI Key

CPXARACTRWZBPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038870)
Cytoplasm (HMDB: HMDB0038870)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038870)

Source

Exogenous

Food

Food (HMDB: HMDB0038870)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0038870)

Not Available

Nutrient (HMDB: HMDB0038870)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	826 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-7.7	ChemAxon
logS	0.09	ALOGPS
pKa (Strongest Acidic)	11.6	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	134.48 m³·mol⁻¹	ChemAxon
Polarizability	61.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.185	31661259
DarkChem	[M-H]-	232.797	31661259
DeepCCS	[M+H]+	240.872	30932474
DeepCCS	[M-H]-	238.476	30932474
DeepCCS	[M-2H]-	271.36	30932474
DeepCCS	[M+Na]+	246.784	30932474
AllCCS	[M+H]+	235.6	32859911
AllCCS	[M+H-H2O]+	235.0	32859911
AllCCS	[M+NH4]+	236.1	32859911
AllCCS	[M+Na]+	236.2	32859911
AllCCS	[M-H]-	228.1	32859911
AllCCS	[M+Na-2H]-	229.3	32859911
AllCCS	[M+HCOO]-	230.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neobifurcose	OCC1OC(CO)(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(OC3(CO)OC(CO)C(O)C3O)C(O)C2O)C(O)C1O	3577.8	Standard polar	33892256
Neobifurcose	OCC1OC(CO)(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(OC3(CO)OC(CO)C(O)C3O)C(O)C2O)C(O)C1O	5041.7	Standard non polar	33892256
Neobifurcose	OCC1OC(CO)(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(OC3(CO)OC(CO)C(O)C3O)C(O)C2O)C(O)C1O	5158.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-4200249000-63a8b8b1f40bac2db68d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_1_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neobifurcose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 10V, Positive-QTOF	splash10-052s-2607967000-16efd76a50a6004ce1fe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 20V, Positive-QTOF	splash10-0006-0009100000-b41967785edf635c4e0b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 40V, Positive-QTOF	splash10-005c-5709100000-62063b2faa9133dcc1d3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 10V, Negative-QTOF	splash10-03fr-2900125000-30b34d750bb86c31eb6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 20V, Negative-QTOF	splash10-004i-0900101000-68815f7753addb7b1fdd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 40V, Negative-QTOF	splash10-00bc-4924300000-4bbb5bc655210ddb0eee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 10V, Positive-QTOF	splash10-015a-0000019000-a7c5512f55055a51a3a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 20V, Positive-QTOF	splash10-07vi-5900026000-16e3f97e1b2b1e826d7b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 40V, Positive-QTOF	splash10-0a4i-9806220000-3538eeed3485c74f8a17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 10V, Negative-QTOF	splash10-11r0-1300069000-4b43616efc1805e55e0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 20V, Negative-QTOF	splash10-0a4i-9100185000-aef3034d3b639334e584	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neobifurcose 40V, Negative-QTOF	splash10-0r03-9300062000-800fba6f437369327f9a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018314

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

131752483

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Neobifurcose (HMDB0038870)

MOL for HMDB0038870 (Neobifurcose)

3D MOL for HMDB0038870 (Neobifurcose)

3D SDF for HMDB0038870 (Neobifurcose)

3D-SDF for HMDB0038870 (Neobifurcose)

PDB for HMDB0038870 (Neobifurcose)

3D PDB for HMDB0038870 (Neobifurcose)

SMILES for HMDB0038870 (Neobifurcose)

INCHI for HMDB0038870 (Neobifurcose)

Structure for HMDB0038870 (Neobifurcose)

3D Structure for HMDB0038870 (Neobifurcose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra