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Showing metabocard for Isopentyl gentiobioside (HMDB0041512)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:12:05 UTC
Update Date2022-03-07 02:57:03 UTC
HMDB IDHMDB0041512
Secondary Accession Numbers
  • HMDB41512
Metabolite Identification
Common NameIsopentyl gentiobioside
DescriptionIsopentyl gentiobioside 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. Based on a literature review a small amount of articles have been published on Isopentyl gentiobioside.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041512 (Isopentyl gentiobioside)

  Mrv0541 05061312432D          

 28 29  0  0  0  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  4  1  0  0  0  0
 25 16  1  0  0  0  0
 26  6  1  0  0  0  0
 26 17  1  0  0  0  0
 27  8  1  0  0  0  0
 27 17  1  0  0  0  0
 28  9  1  0  0  0  0
 28 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041512 (Isopentyl gentiobioside)

HMDB0041512
     RDKit          3D
Isopentyl gentiobioside
 60 61  0  0  0  0  0  0  0  0999 V2000
    7.3826    0.2216    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552   -0.7312    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4340   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.6201    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    0.7423    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    0.8571    0.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    0.0533    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    0.8273   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.2009   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    0.9448   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.4845   -1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    0.3059   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    1.0689   -1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586    0.6164   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433    1.7640   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7093    2.4517   -1.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641   -0.1416    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898   -0.4615    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -1.4522    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -1.9585    1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -1.1720   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -1.9273   -0.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.4060    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.7148    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    0.1117    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -0.4187    3.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -0.7997    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -1.3261    2.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    0.1637    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230   -0.1127    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    1.2636    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521   -1.7566    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512   -0.8570   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744    0.6489   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -0.9800   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091   -0.7499    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -1.4083    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    1.4387    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    1.1358   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.6030   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.8517   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    2.0594   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.8985   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    0.5827    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164   -0.0729   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3556    1.3365   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201    2.4884   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7832    3.4097   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544    0.4082    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9617    0.1702    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119   -2.1546   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -2.6518    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -1.4449   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -2.8299   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7404    2.1051    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    1.0923    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.0892    3.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -1.6830    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -2.1548    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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
 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
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  7  1  0
 21 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
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 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
M  END
Download

3D SDF for HMDB0041512 (Isopentyl gentiobioside)

  Mrv0541 05061312432D          

 28 29  0  0  0  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  4  1  0  0  0  0
 25 16  1  0  0  0  0
 26  6  1  0  0  0  0
 26 17  1  0  0  0  0
 27  8  1  0  0  0  0
 27 17  1  0  0  0  0
 28  9  1  0  0  0  0
 28 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041512

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H32O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h7-24H,3-6H2,1-2H3

> <INCHI_KEY>
PPIXDGFHKZNFOD-UHFFFAOYSA-N

> <FORMULA>
C17H32O11

> <MOLECULAR_WEIGHT>
412.4294

> <EXACT_MASS>
412.194461866

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
41.896170001868725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-methylbutoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.75

> <JCHEM_LOGP>
-2.449330249

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43298349659634

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910765605146338

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
91.5101

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-methylbutoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041512 (Isopentyl gentiobioside)

HMDB0041512
     RDKit          3D
Isopentyl gentiobioside
 60 61  0  0  0  0  0  0  0  0999 V2000
    7.3826    0.2216    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552   -0.7312    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4340   -1.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.6201    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    0.7423    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    0.8571    0.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    0.0533    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699    0.8273   -0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    0.2009   -0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826    0.9448   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.4845   -1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    0.3059   -0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    1.0689   -1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4586    0.6164   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4433    1.7640   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7093    2.4517   -1.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641   -0.1416    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898   -0.4615    0.6645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -1.4522    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -1.9585    1.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -1.1720   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -1.9273   -0.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.4060    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    1.7148    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    0.1117    1.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -0.4187    3.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697   -0.7997    1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -1.3261    2.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    0.1637    1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4230   -0.1127    0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    1.2636    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8521   -1.7566    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512   -0.8570   -1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744    0.6489   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -0.9800   -1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091   -0.7499    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -1.4083    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    1.4387    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    1.1358   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.6030   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.8517   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939    2.0594   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    0.8985   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0948    0.5827    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164   -0.0729   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3556    1.3365   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201    2.4884   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7832    3.4097   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544    0.4082    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9617    0.1702    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119   -2.1546   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -2.6518    1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9264   -1.4449   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -2.8299   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -0.3080    1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    2.1051    1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    1.0923    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.0892    3.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -1.6830    0.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -2.1548    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  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
 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
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  7  1  0
 21 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 12 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
M  END
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PDB for HMDB0041512 (Isopentyl gentiobioside)

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       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.002  12.320   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.336  10.010   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    7                                                       
CONECT    4    3   25                                                       
CONECT    5    8   18                                                       
CONECT    6    9   26                                                       
CONECT    7    1    2    3                                                  
CONECT    8    5   10   27                                                  
CONECT    9    6   11   28                                                  
CONECT   10    8   12   19                                                  
CONECT   11    9   13   20                                                  
CONECT   12   10   15   21                                                  
CONECT   13   11   14   22                                                  
CONECT   14   13   16   23                                                  
CONECT   15   12   17   24                                                  
CONECT   16   14   25   28                                                  
CONECT   17   15   26   27                                                  
CONECT   18    5                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25    4   16                                                       
CONECT   26    6   17                                                       
CONECT   27    8   17                                                       
CONECT   28    9   16                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END
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3D PDB for HMDB0041512 (Isopentyl gentiobioside)

COMPND    HMDB0041512
HETATM    1  C1  UNL     1       7.383   0.222   0.736  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.455  -0.731   0.032  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.538  -0.434  -1.463  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.022  -0.620   0.519  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.456   0.742   0.312  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.166   0.857   0.733  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.234   0.053   0.120  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.270   0.827  -0.536  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.012   0.201  -0.480  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.883   0.945  -1.447  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.087   0.484  -1.684  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.162   0.306  -0.965  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.258   1.069  -1.491  1.00  0.00           O  
HETATM   14  C10 UNL     1      -5.459   0.616  -0.998  1.00  0.00           C  
HETATM   15  C11 UNL     1      -6.443   1.764  -0.759  1.00  0.00           C  
HETATM   16  O5  UNL     1      -6.709   2.452  -1.952  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.364  -0.142   0.299  1.00  0.00           C  
HETATM   18  O6  UNL     1      -6.690  -0.461   0.664  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.649  -1.452   0.015  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.143  -1.958   1.196  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.575  -1.172  -1.018  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.462  -1.927  -0.698  1.00  0.00           O  
HETATM   23  C15 UNL     1      -0.538   0.406   0.933  1.00  0.00           C  
HETATM   24  O9  UNL     1      -0.948   1.715   1.071  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.609   0.112   1.914  1.00  0.00           C  
HETATM   26  O10 UNL     1       0.158  -0.419   3.094  1.00  0.00           O  
HETATM   27  C17 UNL     1       1.570  -0.800   1.174  1.00  0.00           C  
HETATM   28  O11 UNL     1       2.492  -1.326   2.078  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.294   0.164   1.839  1.00  0.00           H  
HETATM   30  H2  UNL     1       8.423  -0.113   0.495  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.309   1.264   0.364  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.852  -1.757   0.170  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.451  -0.857  -1.909  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.474   0.649  -1.618  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.684  -0.980  -1.960  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.109  -0.750   1.641  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.444  -1.408   0.038  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.061   1.439   0.967  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.629   1.136  -0.719  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.715  -0.603  -0.635  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.039  -0.852  -0.789  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.894   2.059  -1.166  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.303   0.898  -2.448  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.095   0.583   0.086  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.916  -0.073  -1.740  1.00  0.00           H  
HETATM   46  H18 UNL     1      -7.356   1.337  -0.306  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.020   2.488  -0.034  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.783   3.410  -1.754  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.854   0.408   1.103  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.962   0.170   1.369  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.412  -2.155  -0.397  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.778  -2.652   1.566  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.926  -1.445  -2.021  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.727  -2.830  -0.395  1.00  0.00           H  
HETATM   55  H27 UNL     1      -1.306  -0.308   1.158  1.00  0.00           H  
HETATM   56  H28 UNL     1      -0.740   2.105   1.954  1.00  0.00           H  
HETATM   57  H29 UNL     1       1.136   1.092   2.030  1.00  0.00           H  
HETATM   58  H30 UNL     1       0.577   0.089   3.835  1.00  0.00           H  
HETATM   59  H31 UNL     1       1.048  -1.683   0.745  1.00  0.00           H  
HETATM   60  H32 UNL     1       2.855  -2.155   1.679  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7
CONECT    7    8   27   40
CONECT    8    9
CONECT    9   10   23   41
CONECT   10   11   42   43
CONECT   11   12
CONECT   12   13   21   44
CONECT   13   14
CONECT   14   15   17   45
CONECT   15   16   46   47
CONECT   16   48
CONECT   17   18   19   49
CONECT   18   50
CONECT   19   20   21   51
CONECT   20   52
CONECT   21   22   53
CONECT   22   54
CONECT   23   24   25   55
CONECT   24   56
CONECT   25   26   27   57
CONECT   26   58
CONECT   27   28   59
CONECT   28   60
END
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SMILES for HMDB0041512 (Isopentyl gentiobioside)

CC(C)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0041512 (Isopentyl gentiobioside)

InChI=1S/C17H32O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h7-24H,3-6H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC17H32O11
Average Molecular Weight412.4294
Monoisotopic Molecular Weight412.194461866
IUPAC Name2-(3-methylbutoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name2-(3-methylbutoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
CAS Registry Number178275-89-3
SMILES
CC(C)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C17H32O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h7-24H,3-6H2,1-2H3
InChI KeyPPIXDGFHKZNFOD-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
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Primary alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB021486
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753153
PDB IDNot Available
ChEBI ID167952
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1892991
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.