Hmdb loader

Showing metabocard for 4-O-beta-D-Glucopyranuronosyl-L-fucose (HMDB0039889)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:25:47 UTC
Update Date2022-03-07 02:56:23 UTC
HMDB IDHMDB0039889
Secondary Accession Numbers
  • HMDB39889
Metabolite Identification
Common Name4-O-beta-D-Glucopyranuronosyl-L-fucose
Description4-O-beta-D-Glucopyranuronosyl-L-fucose belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 4-O-beta-D-Glucopyranuronosyl-L-fucose.
Structure
Data?1563863454
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039889 (4-O-beta-D-Glucopyranuronosyl-L-fucose)

  Mrv1652307201900062D          

 24 25  0  0  0  0            999 V2000
    0.6402   -0.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -0.5260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7885   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -1.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -1.3510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3547   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -0.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -5.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -3.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0741   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0741   -1.3509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7887   -1.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -2.5884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5031   -3.0010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2176   -2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -4.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -3.8260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7887   -4.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7887   -5.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  6  0  0  0
  2 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
  5  4  1  1  0  0  0
 14 13  1  6  0  0  0
 21 20  1  6  0  0  0
 11 10  1  6  0  0  0
 17 24  1  1  0  0  0
M  END
Download

3D MOL for HMDB0039889 (4-O-beta-D-Glucopyranuronosyl-L-fucose)

HMDB0039889
     RDKit          3D
4-O-beta-D-Glucopyranuronosyl-L-fucose
 43 44  0  0  0  0  0  0  0  0999 V2000
    1.7677   -2.0935    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -1.3811    0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5535   -1.1508    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -0.2708   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230   -0.1583   -0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    1.1175   -0.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0631    1.5881   -1.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    1.0637    0.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5185    1.0875    1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -0.1477   -0.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2224   -0.0795    0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    0.1434   -0.1477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5893    1.2109    0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    1.4336   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5910    2.0988    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    2.4148    0.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    2.3819    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.3015   -0.5735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5160    0.7058   -1.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -0.8702   -1.0985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6522   -1.9801   -1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.0920   -0.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0804   -2.2626   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -2.4915    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.9584    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -1.3890    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -2.0744   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -0.7082   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    0.6186    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    1.8522   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    2.4008   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    1.9560    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    0.2926    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -0.0058   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    0.2181   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    2.2156   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    3.2258    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232   -0.1086    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -0.0140   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -0.5706   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -2.5588   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.0697    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -2.8914    0.4899 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 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  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10  2  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  4 28  1  0
  5 29  1  0
  6 30  1  1
  7 31  1  0
  8 32  1  6
  9 33  1  0
 10 34  1  6
 12 35  1  6
 14 36  1  6
 17 37  1  0
 18 38  1  1
 19 39  1  0
 20 40  1  6
 21 41  1  0
 22 42  1  1
 23 43  1  0
M  END
Download

3D SDF for HMDB0039889 (4-O-beta-D-Glucopyranuronosyl-L-fucose)

  Mrv1652307201900062D          

 24 25  0  0  0  0            999 V2000
    0.6402   -0.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -0.5260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7885   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692   -1.7635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -1.3510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3547   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691   -0.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547   -3.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -5.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -3.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0741   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0741   -1.3509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7887   -1.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885   -2.5884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5031   -3.0010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2176   -2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -4.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -3.8260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7887   -4.2384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7887   -5.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  6  0  0  0
  2 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
  5  4  1  1  0  0  0
 14 13  1  6  0  0  0
 21 20  1  6  0  0  0
 11 10  1  6  0  0  0
 17 24  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0039889

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O11/c1-2-8(5(15)6(16)11(20)21-2)22-12-7(17)3(13)4(14)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3-,4-,5-,6-,7+,8+,9-,11?,12+/m0/s1

> <INCHI_KEY>
AVNZRZCQPHKKAQ-DYSDSNLUSA-N

> <FORMULA>
C12H20O11

> <MOLECULAR_WEIGHT>
340.281

> <EXACT_MASS>
340.100561464

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.603431566322357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-3.3361903589999997

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.258734763867922

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2739210773051655

> <JCHEM_PKA_STRONGEST_BASIC>
-3.683204581465927

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998

> <JCHEM_REFRACTIVITY>
66.6604

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039889 (4-O-beta-D-Glucopyranuronosyl-L-fucose)

HMDB0039889
     RDKit          3D
4-O-beta-D-Glucopyranuronosyl-L-fucose
 43 44  0  0  0  0  0  0  0  0999 V2000
    1.7677   -2.0935    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -1.3811    0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5535   -1.1508    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380   -0.2708   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230   -0.1583   -0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4688    1.1175   -0.5444 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0631    1.5881   -1.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    1.0637    0.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5185    1.0875    1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916   -0.1477   -0.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2224   -0.0795    0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    0.1434   -0.1477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5893    1.2109    0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422    1.4336   -0.0939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5910    2.0988    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    2.4148    0.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    2.3819    2.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6589    0.3015   -0.5735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5160    0.7058   -1.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -0.8702   -1.0985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6522   -1.9801   -1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.0920   -0.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0804   -2.2626   -0.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -2.4915    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.9584    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -1.3890    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -2.0744   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -0.7082   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    0.6186    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    1.8522   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226    2.4008   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    1.9560    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    0.2926    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -0.0058   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903    0.2181   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231    2.2156   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    3.2258    2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3232   -0.1086    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0807   -0.0140   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3290   -0.5706   -2.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -2.5588   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2835   -1.0697    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704   -2.8914    0.4899 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 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  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10  2  1  0
 22 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  6
  4 28  1  0
  5 29  1  0
  6 30  1  1
  7 31  1  0
  8 32  1  6
  9 33  1  0
 10 34  1  6
 12 35  1  6
 14 36  1  6
 17 37  1  0
 18 38  1  1
 19 39  1  0
 20 40  1  6
 21 41  1  0
 22 42  1  1
 23 43  1  0
M  END
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PDB for HMDB0039889 (4-O-beta-D-Glucopyranuronosyl-L-fucose)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  O   UNK     0       1.195  -0.212   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.138  -0.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.472  -0.212   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.863  -3.292   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.529  -2.522   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.529  -0.982   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.862  -0.212   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.529  -7.142   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.195  -9.452   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.195  -7.912   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.138  -7.142   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.138  -5.602   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.195  -4.832   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.195  -3.292   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.138  -2.522   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.472  -3.292   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.472  -4.832   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.806  -5.602   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.140  -4.832   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.140  -7.912   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.806  -7.142   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.472  -7.912   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.472  -9.452   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      -0.138  -4.062   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    6   14    4                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8   10                                                            
CONECT    9   10                                                            
CONECT   10    8    9   11                                                  
CONECT   11   12   22   10                                                  
CONECT   12   11   17                                                       
CONECT   13   14                                                            
CONECT   14    5   15   13                                                  
CONECT   15    2   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16   18   24                                             
CONECT   18   17   19   21                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   18   22   20                                                  
CONECT   22   11   21   23                                                  
CONECT   23   22                                                            
CONECT   24   17                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END
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3D PDB for HMDB0039889 (4-O-beta-D-Glucopyranuronosyl-L-fucose)

COMPND    HMDB0039889
HETATM    1  C1  UNL     1       1.768  -2.093   1.457  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.201  -1.381   0.204  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.553  -1.151   0.269  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.038  -0.271  -0.668  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.423  -0.158  -0.453  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.469   1.117  -0.544  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.063   1.588  -1.809  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.234   1.064   0.325  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.519   1.087   1.670  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.392  -0.148  -0.072  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.222  -0.079   0.643  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.905   0.143  -0.148  1.00  0.00           C  
HETATM   13  O6  UNL     1      -1.589   1.211   0.321  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.842   1.434  -0.094  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.591   2.099   1.032  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.794   2.415   0.898  1.00  0.00           O  
HETATM   17  O8  UNL     1      -2.977   2.382   2.247  1.00  0.00           O  
HETATM   18  C10 UNL     1      -3.659   0.302  -0.573  1.00  0.00           C  
HETATM   19  O9  UNL     1      -4.516   0.706  -1.603  1.00  0.00           O  
HETATM   20  C11 UNL     1      -2.863  -0.870  -1.098  1.00  0.00           C  
HETATM   21  O10 UNL     1      -3.652  -1.980  -1.268  1.00  0.00           O  
HETATM   22  C12 UNL     1      -1.776  -1.092  -0.037  1.00  0.00           C  
HETATM   23  O11 UNL     1      -1.080  -2.263  -0.268  1.00  0.00           O  
HETATM   24  H1  UNL     1       2.646  -2.492   1.990  1.00  0.00           H  
HETATM   25  H2  UNL     1       1.107  -2.958   1.246  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.252  -1.389   2.165  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.031  -2.074  -0.666  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.849  -0.708  -1.682  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.622   0.619   0.155  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.183   1.852  -0.130  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.523   2.401  -1.651  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.630   1.956   0.082  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.968   0.293   2.014  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.180  -0.006  -1.164  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.590   0.218  -1.216  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.823   2.216  -0.909  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.385   3.226   2.243  1.00  0.00           H  
HETATM   38  H15 UNL     1      -4.323  -0.109   0.229  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.081  -0.014  -1.936  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.329  -0.571  -2.030  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.542  -2.559  -0.467  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.283  -1.070   0.944  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.270  -2.891   0.490  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   10   27
CONECT    3    4
CONECT    4    5    6   28
CONECT    5   29
CONECT    6    7    8   30
CONECT    7   31
CONECT    8    9   10   32
CONECT    9   33
CONECT   10   11   34
CONECT   11   12
CONECT   12   13   22   35
CONECT   13   14
CONECT   14   15   18   36
CONECT   15   16   16   17
CONECT   17   37
CONECT   18   19   20   38
CONECT   19   39
CONECT   20   21   22   40
CONECT   21   41
CONECT   22   23   42
CONECT   23   43
END
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SMILES for HMDB0039889 (4-O-beta-D-Glucopyranuronosyl-L-fucose)

[H][C@@]1(O[C@@H]2[C@H](C)OC(O)[C@@H](O)[C@@H]2O)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
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INCHI for HMDB0039889 (4-O-beta-D-Glucopyranuronosyl-L-fucose)

InChI=1S/C12H20O11/c1-2-8(5(15)6(16)11(20)21-2)22-12-7(17)3(13)4(14)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3-,4-,5-,6-,7+,8+,9-,11?,12+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-O-b-D-Glucopyranuronosyl-L-fucoseGenerator
4-O-Β-D-glucopyranuronosyl-L-fucoseGenerator
4-O-beta-D-Glucopyranuronosyl-6-deoxy-L-galactopyranoseHMDB
4-O-beta-D-Glucopyranuronosyl-6-deoxy-L-galactoseHMDB
4-O-beta-D-Glucopyranuronosyl-L-fucopyranoseHMDB
4-O-Β-D-glucopyranuronosyl-6-deoxy-L-galactopyranoseHMDB
4-O-Β-D-glucopyranuronosyl-6-deoxy-L-galactoseHMDB
4-O-Β-D-glucopyranuronosyl-L-fucopyranoseHMDB
(2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2S,3S,4S,5S)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxy}oxane-2-carboxylateHMDB
4-O-beta-D-Glucopyranuronosyl-L-fucoseHMDB
Chemical FormulaC12H20O11
Average Molecular Weight340.281
Monoisotopic Molecular Weight340.100561464
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4S,5S)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4S,5S)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number16749-74-9
SMILES
[H][C@@]1(O[C@@H]2[C@H](C)OC(O)[C@@H](O)[C@@H]2O)O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
InChI Identifier
InChI=1S/C12H20O11/c1-2-8(5(15)6(16)11(20)21-2)22-12-7(17)3(13)4(14)9(23-12)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3-,4-,5-,6-,7+,8+,9-,11?,12+/m0/s1
InChI KeyAVNZRZCQPHKKAQ-DYSDSNLUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glucuronides
Alternative Parents
Substituents
  • O-glucuronide
  • 1-o-glucuronide
  • O-glycosyl compound
  • Glycosyl compound
  • Disaccharide
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Acetal
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • 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
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 IDFDB019548
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156908053
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .