Hmdb loader

Showing metabocard for 3-O-a-L-Fucopyranosyl-D-glucose (HMDB0006701)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-30 13:37:56 UTC
Update Date2021-09-14 15:18:17 UTC
HMDB IDHMDB0006701
Secondary Accession Numbers
  • HMDB06701
Metabolite Identification
Common Name3-O-a-L-Fucopyranosyl-D-glucose
Description3-O-a-L-Fucopyranosyl-D-glucose 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 very few articles have been published on 3-O-a-L-Fucopyranosyl-D-glucose.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006701 (3-O-a-L-Fucopyranosyl-D-glucose)

  Mrv0541 02231220482D          

 22 22  0  0  1  0            999 V2000
   14.7241  -10.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7241  -11.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0096  -11.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2951  -11.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2951  -10.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0096   -9.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385  -11.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0096  -12.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806  -11.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   -9.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385   -9.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385   -9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7241   -8.5957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7241   -7.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0096   -9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1021   -8.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530   -8.5957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8675   -9.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530   -7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385   -7.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8675   -7.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8675   -6.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  8  3  1  6  0  0  0
  9  4  1  6  0  0  0
 10  5  1  6  0  0  0
  1 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  6  0  0  0
 14 13  1  6  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 20 19  1  6  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0006701 (3-O-a-L-Fucopyranosyl-D-glucose)

HMDB0006701
     RDKit          3D
3-O-a-L-Fucopyranosyl-D-glucose
 44 44  0  0  0  0  0  0  0  0999 V2000
   -3.6315    0.7043    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    1.1932    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.4494    0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -0.1686   -0.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2452   -0.8596    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.5085   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -1.6931   -1.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1120   -1.4488   -1.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -2.9271   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -3.2888    0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -0.2073    0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8674   -1.2652    1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    1.0085    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.8321    2.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    1.3667    2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    1.5628    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -1.0309   -0.9809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6314   -1.7458   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -0.0790   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    0.1441   -2.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    1.2636   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034    1.8689   -0.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.0412    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    1.5359    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    0.2213    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    2.2494    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    0.6057   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    0.3428   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.9178   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -2.3053   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -3.4800   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.0343   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -1.0569    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    1.9058    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.6306    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    0.5622    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    2.3126    2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    2.1552    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -1.6957   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -2.6952   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -0.5077   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    0.8115   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    1.9905   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    2.1713   -0.0988 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
  7  8  1  0
  7  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  6
  6 28  1  0
  7 29  1  6
  8 30  1  0
  9 31  1  0
 11 32  1  6
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  6
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END
Download

3D SDF for HMDB0006701 (3-O-a-L-Fucopyranosyl-D-glucose)

  Mrv0541 02231220482D          

 22 22  0  0  1  0            999 V2000
   14.7241  -10.2457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7241  -11.0707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0096  -11.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2951  -11.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2951  -10.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0096   -9.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385  -11.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0096  -12.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806  -11.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   -9.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385   -9.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385   -9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7241   -8.5957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7241   -7.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0096   -9.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1021   -8.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530   -8.5957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8675   -9.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530   -7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385   -7.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8675   -7.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8675   -6.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  8  3  1  6  0  0  0
  9  4  1  6  0  0  0
 10  5  1  6  0  0  0
  1 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  6  0  0  0
 14 13  1  6  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 20 19  1  6  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006701

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1O[C@@H](OC([C@@H](O)C=O)[C@H](O)C(O)CO)[C@@H](O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h3-13,15-20H,2H2,1H3/t4?,5?,6-,7?,8+,9?,10-,11?,12-/m0/s1

> <INCHI_KEY>
WFLGVJKIXANXQV-CJVZSHCUSA-N

> <FORMULA>
C12H22O10

> <MOLECULAR_WEIGHT>
326.2971

> <EXACT_MASS>
326.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.383739720215694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-2,4,5,6-tetrahydroxy-3-{[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-4.292286241999999

> <ALOGPS_LOGS>
-0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.944210353623241

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.631870125206154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974227102423715

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
68.2152

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R)-2,4,5,6-tetrahydroxy-3-{[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006701 (3-O-a-L-Fucopyranosyl-D-glucose)

HMDB0006701
     RDKit          3D
3-O-a-L-Fucopyranosyl-D-glucose
 44 44  0  0  0  0  0  0  0  0999 V2000
   -3.6315    0.7043    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186    1.1932    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.4494    0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -0.1686   -0.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2452   -0.8596    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.5085   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -1.6931   -1.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1120   -1.4488   -1.9470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -2.9271   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -3.2888    0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -0.2073    0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8674   -1.2652    1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    1.0085    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.8321    2.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    1.3667    2.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    1.5628    1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -1.0309   -0.9809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6314   -1.7458   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -0.0790   -1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5795    0.1441   -2.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    1.2636   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034    1.8689   -0.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.0412    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    1.5359    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3970    0.2213    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    2.2494    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    0.6057   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    0.3428   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.9178   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -2.3053   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -3.4800   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    0.0343   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -1.0569    2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    1.9058    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    1.6306    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    0.5622    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    2.3126    2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2802    2.1552    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -1.6957   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -2.6952   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -0.5077   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    0.8115   -2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526    1.9905   -1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999    2.1713   -0.0988 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
  7  8  1  0
  7  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21  2  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  6
  6 28  1  0
  7 29  1  6
  8 30  1  0
  9 31  1  0
 11 32  1  6
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  6
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END
Download

PDB for HMDB0006701 (3-O-a-L-Fucopyranosyl-D-glucose)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      27.485 -19.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.485 -20.665   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.151 -21.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.818 -20.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.818 -19.125   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      26.151 -18.355   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      28.819 -21.435   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      26.151 -22.975   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.484 -21.435   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      23.484 -18.355   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      28.819 -18.355   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      28.819 -16.815   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.485 -16.045   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      27.485 -14.505   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      26.151 -16.815   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      24.457 -15.224   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      30.152 -16.045   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      31.486 -16.815   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      30.152 -14.505   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.819 -13.735   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      31.486 -13.735   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      31.486 -12.195   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1                                                       
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END
Download

3D PDB for HMDB0006701 (3-O-a-L-Fucopyranosyl-D-glucose)

COMPND    HMDB0006701
HETATM    1  C1  UNL     1      -3.632   0.704   1.398  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.519   1.193   0.484  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.404   0.449   0.736  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.860  -0.169  -0.389  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.245  -0.860   0.036  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.439  -0.508  -0.486  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.895  -1.693  -1.357  1.00  0.00           C  
HETATM    8  O3  UNL     1       3.112  -1.449  -1.947  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.030  -2.927  -0.525  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.026  -3.289   0.076  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.537  -0.207   0.476  1.00  0.00           C  
HETATM   12  O5  UNL     1       2.867  -1.265   1.310  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.280   1.008   1.338  1.00  0.00           C  
HETATM   14  O6  UNL     1       1.260   0.832   2.243  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.540   1.367   2.124  1.00  0.00           C  
HETATM   16  O7  UNL     1       4.629   1.563   1.266  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.942  -1.031  -0.981  1.00  0.00           C  
HETATM   18  O8  UNL     1      -2.631  -1.746  -0.014  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.958  -0.079  -1.620  1.00  0.00           C  
HETATM   20  O9  UNL     1      -2.580   0.144  -2.963  1.00  0.00           O  
HETATM   21  C12 UNL     1      -2.932   1.264  -0.943  1.00  0.00           C  
HETATM   22  O10 UNL     1      -4.203   1.869  -0.987  1.00  0.00           O  
HETATM   23  H1  UNL     1      -3.252  -0.041   2.129  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.104   1.536   1.963  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.397   0.221   0.754  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.297   2.249   0.818  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.621   0.606  -1.116  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.393   0.343  -1.225  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.152  -1.918  -2.136  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.565  -2.305  -2.104  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.956  -3.480  -0.449  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.507   0.034  -0.057  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.613  -1.057   2.254  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.043   1.906   0.702  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.709   1.631   2.372  1.00  0.00           H  
HETATM   36  H14 UNL     1       3.803   0.562   2.837  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.399   2.313   2.680  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.280   2.155   1.754  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.604  -1.696  -1.775  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.793  -2.695  -0.283  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.966  -0.508  -1.624  1.00  0.00           H  
HETATM   42  H20 UNL     1      -1.833   0.811  -2.911  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.253   1.990  -1.459  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.500   2.171  -0.099  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   21   26
CONECT    3    4
CONECT    4    5   17   27
CONECT    5    6
CONECT    6    7   11   28
CONECT    7    8    9   29
CONECT    8   30
CONECT    9   10   10   31
CONECT   11   12   13   32
CONECT   12   33
CONECT   13   14   15   34
CONECT   14   35
CONECT   15   16   36   37
CONECT   16   38
CONECT   17   18   19   39
CONECT   18   40
CONECT   19   20   21   41
CONECT   20   42
CONECT   21   22   43
CONECT   22   44
END
Download

SMILES for HMDB0006701 (3-O-a-L-Fucopyranosyl-D-glucose)

CC1O[C@@H](OC([C@@H](O)C=O)[C@H](O)C(O)CO)[C@@H](O)C(O)C1O
Download

INCHI for HMDB0006701 (3-O-a-L-Fucopyranosyl-D-glucose)

InChI=1S/C12H22O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h3-13,15-20H,2H2,1H3/t4?,5?,6-,7?,8+,9?,10-,11?,12-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-O-(6-Deoxy-alpha-L-galactopyranosyl)- D-glucoseHMDB
3-O-alpha-L-Fucopyranosyl-D-glucoseHMDB
3-O-alpha-L-Fucopyranosyl-delta-glucoseHMDB
3-O-a-L-Fucopyranosyl-D-glucoseGenerator
3-O-Α-L-fucopyranosyl-D-glucoseGenerator
Chemical FormulaC12H22O10
Average Molecular Weight326.2971
Monoisotopic Molecular Weight326.121296924
IUPAC Name(2R,4R)-2,4,5,6-tetrahydroxy-3-{[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal
Traditional Name(2R,4R)-2,4,5,6-tetrahydroxy-3-{[(2S,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexanal
CAS Registry Number56822-52-7
SMILES
CC1O[C@@H](OC([C@@H](O)C=O)[C@H](O)C(O)CO)[C@@H](O)C(O)C1O
InChI Identifier
InChI=1S/C12H22O10/c1-4-7(17)9(19)10(20)12(21-4)22-11(6(16)3-14)8(18)5(15)2-13/h3-13,15-20H,2H2,1H3/t4?,5?,6-,7?,8+,9?,10-,11?,12-/m0/s1
InChI KeyWFLGVJKIXANXQV-CJVZSHCUSA-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
  • O-glycosyl compound
  • Glycosyl compound
  • Fatty alcohol
  • Oxane
  • Alpha-hydroxyaldehyde
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aldehyde
  • 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
StateSolid
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
Predicted Chromatographic Properties
Spectra
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 IDFDB024033
KNApSAcK IDNot Available
Chemspider ID35016017
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53477882
PDB IDNot Available
ChEBI ID168871
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceAjisaka, Katsumi; Shirakabe, Mayumi. Regioselective synthesis of a-L-fucosyl-containing disaccharides by use of a-L-fucosidases of various origins. Carbohydrate Research (1992), 224 291-9.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. DiCioccio RA, Barlow JJ, Matta KL: Substrate specificity and other properties of alpha-L-fucosidase from human serum. J Biol Chem. 1982 Jan 25;257(2):714-8. [PubMed:7054178 ]
  2. Bachner M, Alain T: [Future of psychiatry--a medical specialty or an interdisciplinary activity?]. Lakartidningen. 1992 May 6;89(19):1652-3; discussion 1653-4. [PubMed:1579031 ]