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Showing metabocard for (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside (HMDB0303770)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:30:14 UTC
Update Date2021-09-24 04:30:14 UTC
HMDB IDHMDB0303770
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside
Description(s)-2-methyl-1-butanol o-beta-d-glucopyranoside is a member of the class of compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol (s)-2-methyl-1-butanol o-beta-d-glucopyranoside is soluble (in water) and a very weakly acidic compound (based on its pKa). (s)-2-methyl-1-butanol o-beta-d-glucopyranoside can be found in tea, which makes (s)-2-methyl-1-butanol o-beta-d-glucopyranoside a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303770 ((S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside)


  Mrv0541 02241211472D          

 17 17  0  0  0  0            999 V2000
    0.2262    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -0.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -1.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.5911    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  0  0  0  0
  2  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303770 ((S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside)

HMDB0303770
     RDKit          3D
(S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.3263    1.6610    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.2491    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.0027   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -1.4066   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    0.3007   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   -0.4877   -0.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -0.1925   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    0.2647    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.7885    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579    0.4176    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611    0.9883    0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    0.4894   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    1.5492   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -0.8344   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -1.7706   -1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -1.4055   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -2.1649    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    2.2791    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    2.1982    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.7375    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -0.4615    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.0775    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    0.6904   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -1.6014   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -1.5557   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -2.1490   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.3688   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.0238   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    0.6015   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    1.9122    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.6746    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    0.7711    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    1.9122    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.5202   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    2.3734   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.6814   -2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -2.6641   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -1.9820   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -3.0978    0.0741 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END
Download

3D SDF for HMDB0303770 ((S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside)


  Mrv0541 02241211472D          

 17 17  0  0  0  0            999 V2000
    0.2262    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -0.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -1.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649    0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225   -2.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -0.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.5911    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  0  0  0  0
  2  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303770

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h6-15H,3-5H2,1-2H3

> <INCHI_KEY>
DMALNKYCYUUBGC-UHFFFAOYSA-N

> <FORMULA>
C11H22O6

> <MOLECULAR_WEIGHT>
250.2888

> <EXACT_MASS>
250.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.523252765869263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-(2-methylbutoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.6005408733333332

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200251469492649

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210973993814452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411797089

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
59.019800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-(2-methylbutoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303770 ((S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside)

HMDB0303770
     RDKit          3D
(S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside
 39 39  0  0  0  0  0  0  0  0999 V2000
    3.3263    1.6610    1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    0.2491    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    0.0027   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -1.4066   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    0.3007   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   -0.4877   -0.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -0.1925   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    0.2647    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2663    0.7885    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579    0.4176    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611    0.9883    0.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    0.4894   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    1.5492   -1.8419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -0.8344   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3921   -1.7706   -1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107   -1.4055   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -2.1649    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    2.2791    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2524    2.1982    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.7375    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1295   -0.4615    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.0775    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816    0.6904   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -1.6014   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -1.5557   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917   -2.1490   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    1.3688   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6574   -0.0238   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    0.6015   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    1.9122    0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4920   -0.6746    1.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823    0.7711    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476    1.9122    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.5202   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    2.3734   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.6814   -2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -2.6641   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -1.9820   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -3.0978    0.0741 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END
Download

PDB for HMDB0303770 ((S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside)

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  C   UNK     0       0.422   5.126   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.545   3.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.545   0.182   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.185   5.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.155   3.474   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.155  -1.864   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.099  -2.158   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.582  -2.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.670  -1.467   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.270   0.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.788   0.417   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.707  -0.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.981  -4.045   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.895  -5.126   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.225  -0.276   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.388   1.897   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.356   1.103   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   15                                                       
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    9                                                            
CONECT    7    8   12                                                       
CONECT    8    7    9   13                                                  
CONECT    9    6    8   10                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12    7   11   15                                                  
CONECT   13    8   14                                                       
CONECT   14   13                                                            
CONECT   15    3   12                                                       
CONECT   16   11                                                            
CONECT   17   10                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END
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3D PDB for HMDB0303770 ((S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside)

COMPND    HMDB0303770
HETATM    1  C1  UNL     1       3.326   1.661   1.284  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.626   0.249   0.903  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.271   0.003  -0.536  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.556  -1.407  -0.965  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.822   0.301  -0.837  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.960  -0.488  -0.075  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.339  -0.192  -0.372  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.055   0.265   0.727  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.266   0.789   0.395  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.358   0.418   1.408  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.561   0.988   1.000  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.757   0.489  -0.974  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.405   1.549  -1.842  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.364  -0.834  -1.524  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.392  -1.771  -1.503  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.111  -1.406  -0.896  1.00  0.00           C  
HETATM   17  O6  UNL     1      -1.516  -2.165   0.194  1.00  0.00           O  
HETATM   18  H1  UNL     1       2.974   2.279   0.418  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.252   2.198   1.643  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.609   1.737   2.138  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.130  -0.462   1.595  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.717   0.077   1.005  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.882   0.690  -1.156  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.920  -1.601  -1.869  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.604  -1.556  -1.264  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.292  -2.149  -0.172  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.578   1.369  -0.790  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.657  -0.024  -1.904  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.382   0.602  -1.146  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.181   1.912   0.484  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.492  -0.675   1.393  1.00  0.00           H  
HETATM   32  H15 UNL     1      -3.082   0.771   2.424  1.00  0.00           H  
HETATM   33  H16 UNL     1      -4.448   1.912   0.654  1.00  0.00           H  
HETATM   34  H17 UNL     1      -3.886   0.520  -0.954  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.699   2.373  -1.378  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.112  -0.681  -2.614  1.00  0.00           H  
HETATM   37  H20 UNL     1      -3.024  -2.664  -1.703  1.00  0.00           H  
HETATM   38  H21 UNL     1      -0.502  -1.982  -1.618  1.00  0.00           H  
HETATM   39  H22 UNL     1      -1.245  -3.098   0.074  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4    5   23
CONECT    4   24   25   26
CONECT    5    6   27   28
CONECT    6    7
CONECT    7    8   16   29
CONECT    8    9
CONECT    9   10   12   30
CONECT   10   11   31   32
CONECT   11   33
CONECT   12   13   14   34
CONECT   13   35
CONECT   14   15   16   36
CONECT   15   37
CONECT   16   17   38
CONECT   17   39
END
Download

SMILES for HMDB0303770 ((S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside)

CCC(C)COC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0303770 ((S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside)

InChI=1S/C11H22O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h6-15H,3-5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(S)-2-Methyl-1-butanol O-b-D-glucopyranosideGenerator
(S)-2-Methyl-1-butanol O-β-D-glucopyranosideGenerator
Chemical FormulaC11H22O6
Average Molecular Weight250.2888
Monoisotopic Molecular Weight250.141638436
IUPAC Name2-(hydroxymethyl)-6-(2-methylbutoxy)oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-(2-methylbutoxy)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CCC(C)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C11H22O6/c1-3-6(2)5-16-11-10(15)9(14)8(13)7(4-12)17-11/h6-15H,3-5H2,1-2H3
InChI KeyDMALNKYCYUUBGC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentFatty acyl glycosides of mono- and disaccharides
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.76ALOGPS
logP-0.6ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.02 m³·mol⁻¹ChemAxon
Polarizability26.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+159.66832859911
AllCCS[M+H-H2O]+156.17532859911
AllCCS[M+Na]+163.84132859911
AllCCS[M+NH4]+162.90932859911
AllCCS[M-H]-158.70932859911
AllCCS[M+Na-2H]-159.2832859911
AllCCS[M+HCOO]-160.01332859911
DeepCCS[M+H]+159.84830932474
DeepCCS[M-H]-157.4930932474
DeepCCS[M-2H]-192.02530932474
DeepCCS[M+Na]+168.04330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 10V, Positive-QTOFsplash10-0fk9-8090000000-527ea07f074f7eb0f2e42019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 20V, Positive-QTOFsplash10-00di-9100000000-ed821153b635961331472019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 40V, Positive-QTOFsplash10-05fr-9100000000-4d2d6cfbbe404bd079f32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 10V, Negative-QTOFsplash10-0002-4290000000-f14be78ce7dde415bf7b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 20V, Negative-QTOFsplash10-01ws-9630000000-0d7bc9fd657f4af87c162019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 40V, Negative-QTOFsplash10-052o-9100000000-eefd6ccf6e50bb1247c12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 10V, Positive-QTOFsplash10-0uk9-8090000000-3cacb55c4790fea4c5702021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 20V, Positive-QTOFsplash10-05fu-9100000000-db249c34cf719277051f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 40V, Positive-QTOFsplash10-05fu-9000000000-24802fe207824a4ee7da2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 10V, Negative-QTOFsplash10-0002-0090000000-423eb430a370640917692021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 20V, Negative-QTOFsplash10-0002-9480000000-4ff77b87f643d2a8acc52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol O-beta-D-Glucopyranoside 40V, Negative-QTOFsplash10-0a4i-9000000000-a1ca9e2f37ce0423b97c2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021485
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13944077
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available