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Showing metabocard for (R)-Pantothenic acid 4'-O-b-D-glucoside (HMDB0033965)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:44:22 UTC
Update Date2022-03-07 02:53:55 UTC
HMDB IDHMDB0033965
Secondary Accession Numbers
  • HMDB33965
Metabolite Identification
Common Name(R)-Pantothenic acid 4'-O-b-D-glucoside
Description(R)-Pantothenic acid 4'-O-b-D-glucoside 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 (R)-Pantothenic acid 4'-O-b-D-glucoside.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033965 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

  Mrv0541 02241220052D          

 26 26  0  0  0  0            999 V2000
    4.2703   -0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -0.5820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    1.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033965 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

HMDB0033965
     RDKit          3D
(R)-Pantothenic acid 4'-O-b-D-glucoside
 53 53  0  0  0  0  0  0  0  0999 V2000
    0.5386    0.5673   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -0.8759   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -1.6293   -1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -1.5410   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -1.1445    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.0124    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -0.4168    0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    0.7107   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824    0.3706   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -0.4768   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    1.6697    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    1.7625    1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    1.0471    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173   -0.0065    2.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    0.6716    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    1.8361    1.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.0067    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -0.3380    1.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -0.4485    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    0.5654    1.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -0.9322   -0.3518 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201   -0.3500   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773   -0.3274    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265    0.2855    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    1.5459    0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -0.4796    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    0.9781   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    1.1346   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    0.7485   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.7917   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -2.6173   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.9472   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.5899   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -2.6765   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    0.7665   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    1.2173   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957    1.3005   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047   -0.0975   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937   -1.4067   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    2.6789    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099    2.0086    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    1.8439    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829    0.2954    3.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.0315    2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    2.4092    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -2.0697    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.5862    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -1.7782   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -0.8715   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    0.7029   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    0.1996    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -1.3877    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680   -0.6763   -0.0484 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
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
M  END
Download

3D SDF for HMDB0033965 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

  Mrv0541 02241220052D          

 26 26  0  0  0  0            999 V2000
    4.2703   -0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -0.5820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    1.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    1.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515   -0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -1.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -0.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703    0.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -0.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    1.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3110    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033965

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COC1OC(CO)C(O)C(O)C1O)C(O)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19)

> <INCHI_KEY>
GMURXYJSTRMISD-UHFFFAOYSA-N

> <FORMULA>
C15H27NO10

> <MOLECULAR_WEIGHT>
381.3756

> <EXACT_MASS>
381.163496089

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.901764013465794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-hydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanamido)propanoic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-3.126210752333333

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.085294377753897

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212405387065977

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834130970276

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
83.9244

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033965 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

HMDB0033965
     RDKit          3D
(R)-Pantothenic acid 4'-O-b-D-glucoside
 53 53  0  0  0  0  0  0  0  0999 V2000
    0.5386    0.5673   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -0.8759   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -1.6293   -1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -1.5410   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -1.1445    0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.0124    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614   -0.4168    0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    0.7107   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6824    0.3706   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748   -0.4768   -1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3735    1.6697    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7000    1.7625    1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    1.0471    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3173   -0.0065    2.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    0.6716    1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    1.8361    1.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -1.0067    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -0.3380    1.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246   -0.4485    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    0.5654    1.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -0.9322   -0.3518 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201   -0.3500   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773   -0.3274    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2265    0.2855    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    1.5459    0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -0.4796    0.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    0.9781   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    1.1346   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322    0.7485   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.7917   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -2.6173   -1.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252   -0.9472   -2.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.5899   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -2.6765   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    0.7665   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    1.2173   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1957    1.3005   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047   -0.0975   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3937   -1.4067   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    2.6789    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8099    2.0086    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    1.8439    2.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829    0.2954    3.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.0315    2.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703    2.4092    2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -2.0697    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    0.5862    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723   -1.7782   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -0.8715   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528    0.7029   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3228    0.1996    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514   -1.3877    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680   -0.6763   -0.0484 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
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  2 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 15  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
M  END
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PDB for HMDB0033965 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

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  O   UNK     0       7.971  -1.086   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.522  -0.362   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.522   1.376   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.217  -1.086   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.768  -0.362   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.318  -1.086   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.884   3.116   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.333   2.536   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.203   1.086   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.507   1.811   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.507   3.261   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -4.203  -0.362   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.507  -1.086   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.507  -2.536   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.058  -3.695   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -7.971  -1.086   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.667  -0.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.667   1.086   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.971   1.811   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.291  -1.376   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.869  -0.362   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.869   1.376   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.318   2.101   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.594   0.941   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.581   2.101   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.289   3.695   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   21                                                       
CONECT    7    8   25                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   13   16   18                                                  
CONECT   18   10   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21    6   20   22                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25    7   22   24   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END
Download

3D PDB for HMDB0033965 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

COMPND    HMDB0033965
HETATM    1  C1  UNL     1       0.539   0.567  -1.177  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.676  -0.876  -0.840  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.389  -1.629  -1.975  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.645  -1.541  -0.673  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.505  -1.144   0.244  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.196   0.012   0.289  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.561  -0.417   0.057  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.305   0.711  -0.323  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.682   0.371  -0.803  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.575  -0.477  -1.917  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.373   1.670   0.860  1.00  0.00           C  
HETATM   12  O4  UNL     1      -5.700   1.763   1.249  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.608   1.047   2.027  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.317  -0.007   2.585  1.00  0.00           O  
HETATM   15  C10 UNL     1      -2.217   0.672   1.641  1.00  0.00           C  
HETATM   16  O6  UNL     1      -1.405   1.836   1.681  1.00  0.00           O  
HETATM   17  C11 UNL     1       1.466  -1.007   0.445  1.00  0.00           C  
HETATM   18  O7  UNL     1       0.775  -0.338   1.485  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.825  -0.448   0.399  1.00  0.00           C  
HETATM   20  O8  UNL     1       3.048   0.565   1.107  1.00  0.00           O  
HETATM   21  N1  UNL     1       3.901  -0.932  -0.352  1.00  0.00           N  
HETATM   22  C13 UNL     1       5.220  -0.350  -0.369  1.00  0.00           C  
HETATM   23  C14 UNL     1       5.877  -0.327   0.982  1.00  0.00           C  
HETATM   24  C15 UNL     1       7.226   0.285   0.880  1.00  0.00           C  
HETATM   25  O9  UNL     1       7.390   1.546   0.837  1.00  0.00           O  
HETATM   26  O10 UNL     1       8.394  -0.480   0.827  1.00  0.00           O  
HETATM   27  H1  UNL     1       1.504   0.978  -1.617  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.275   1.135  -0.271  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.232   0.749  -1.948  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.614  -1.792  -2.784  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.703  -2.617  -1.678  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.125  -0.947  -2.404  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.170  -1.590  -1.704  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.438  -2.677  -0.493  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.994   0.766  -0.512  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.745   1.217  -1.122  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.196   1.301  -1.119  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.305  -0.097  -0.020  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.394  -1.407  -1.565  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.015   2.679   0.613  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.810   2.009   2.205  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.551   1.844   2.813  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.083   0.295   3.129  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.841  -0.032   2.428  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.770   2.409   2.423  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.520  -2.070   0.755  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.093   0.586   1.515  1.00  0.00           H  
HETATM   48  H22 UNL     1       3.772  -1.778  -0.943  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.904  -0.872  -1.066  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.153   0.703  -0.721  1.00  0.00           H  
HETATM   51  H25 UNL     1       5.323   0.200   1.753  1.00  0.00           H  
HETATM   52  H26 UNL     1       6.051  -1.388   1.303  1.00  0.00           H  
HETATM   53  H27 UNL     1       8.868  -0.676  -0.048  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   17
CONECT    3   30   31   32
CONECT    4    5   33   34
CONECT    5    6
CONECT    6    7   15   35
CONECT    7    8
CONECT    8    9   11   36
CONECT    9   10   37   38
CONECT   10   39
CONECT   11   12   13   40
CONECT   12   41
CONECT   13   14   15   42
CONECT   14   43
CONECT   15   16   44
CONECT   16   45
CONECT   17   18   19   46
CONECT   18   47
CONECT   19   20   20   21
CONECT   21   22   48
CONECT   22   23   49   50
CONECT   23   24   51   52
CONECT   24   25   25   26
CONECT   26   53
END
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SMILES for HMDB0033965 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

CC(C)(COC1OC(CO)C(O)C(O)C1O)C(O)C(=O)NCCC(O)=O
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INCHI for HMDB0033965 ((R)-Pantothenic acid 4'-O-b-D-glucoside)

InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(R)-Pantothenate 4'-O-b-D-glucosideGenerator
3-[(1,2-Dihydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butylidene)amino]propanoateGenerator
Chemical FormulaC15H27NO10
Average Molecular Weight381.3756
Monoisotopic Molecular Weight381.163496089
IUPAC Name3-(2-hydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanamido)propanoic acid
Traditional Name3-(2-hydroxy-3,3-dimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanamido)propanoic acid
CAS Registry Number29493-59-2
SMILES
CC(C)(COC1OC(CO)C(O)C(O)C1O)C(O)C(=O)NCCC(O)=O
InChI Identifier
InChI=1S/C15H27NO10/c1-15(2,12(23)13(24)16-4-3-8(18)19)6-25-14-11(22)10(21)9(20)7(5-17)26-14/h7,9-12,14,17,20-23H,3-6H2,1-2H3,(H,16,24)(H,18,19)
InChI KeyGMURXYJSTRMISD-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
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Primary alcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • 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 SolubilityNot AvailableNot Available
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 IDFDB012194
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14132229
PDB IDNot Available
ChEBI ID168031
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. 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.