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Showing metabocard for Lablaboside D (HMDB0031959)

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enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:50 UTC
Update Date2022-03-07 02:53:11 UTC
HMDB IDHMDB0031959
Secondary Accession Numbers
  • HMDB31959
Metabolite Identification
Common NameLablaboside D
DescriptionLablaboside D belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Lablaboside D.
Structure
Data?1563862198
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031959 (Lablaboside D)


  Mrv0541 05061306152D          

 88 96  0  0  0  0            999 V2000
   13.6934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3941    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  0  0  0  0
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M  END
Download

3D MOL for HMDB0031959 (Lablaboside D)

HMDB0031959
     RDKit          3D
Lablaboside D
182190  0  0  0  0  0  0  0  0999 V2000
  -11.3457   -4.6142   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8809   -3.7851    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9518   -2.8018    1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4578   -1.5322    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5473   -0.6507    1.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2087    0.3738    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7091    0.3199    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2227    1.2116   -0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4218    0.7134   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238    1.4584   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119    0.5636   -2.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    0.8395   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -0.3339   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.0433    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    0.8398   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    2.2517   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    0.8541   -2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.2015   -2.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -1.2097   -2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -0.4016   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    0.2846   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    0.6228   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    0.5709    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    0.5912    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -0.3002    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -0.2624    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    1.1561    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    1.5492   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    2.4925   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285    2.4501   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    0.5096   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754   -0.7649   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6770   -1.8472    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4807   -1.6889   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8526   -1.6866   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6469   -2.6672    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0712   -3.6926    0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003   -2.4485    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5891   -1.5315    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9488   -0.1618    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3458   -1.9883    2.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0862   -1.3590    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7407   -0.4879    2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1408    0.0247    3.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1158   -0.2570    1.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0705   -0.7303    1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956    0.4968    1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1298   -0.6252    2.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    0.6237    3.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7240   -0.6022    2.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    0.6856    1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -2.4655   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -2.0448   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -1.2226   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -2.2179    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0031959 (Lablaboside D)


  Mrv0541 05061306152D          

 88 96  0  0  0  0            999 V2000
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    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4244    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 25  1  1  0  0  0  0
 26  9  2  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 11  1  0  0  0  0
 31 10  1  0  0  0  0
 32 12  1  0  0  0  0
 33 20  1  0  0  0  0
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 35 25  1  0  0  0  0
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 55  4  1  0  0  0  0
 55 20  1  0  0  0  0
 55 21  1  0  0  0  0
 56  5  1  0  0  0  0
 56 13  1  0  0  0  0
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 56 31  1  0  0  0  0
 57  6  1  0  0  0  0
 57 24  1  0  0  0  0
 57 30  1  0  0  0  0
 57 32  1  0  0  0  0
 58  7  1  0  0  0  0
 58 16  1  0  0  0  0
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 87 47  1  0  0  0  0
 87 51  1  0  0  0  0
 88 50  1  0  0  0  0
 88 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031959

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37(68)29(83-50)23-80-34(65)21-55(4,79)20-33(63)64/h9,25,27-32,35-47,49-52,61-62,66-75,79H,10-24H2,1-8H3,(H,63,64)(H,76,77)

> <INCHI_KEY>
SILMXHKXFXVRML-UHFFFAOYSA-N

> <FORMULA>
C60H94O28

> <MOLECULAR_WEIGHT>
1263.3716

> <EXACT_MASS>
1262.593162424

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
130.6221603849903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-0.9830983653333354

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.888949531069343

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.182109387579771

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6855133093450503

> <JCHEM_POLAR_SURFACE_AREA>
454.8000000000002

> <JCHEM_REFRACTIVITY>
294.0394999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031959 (Lablaboside D)

HMDB0031959
     RDKit          3D
Lablaboside D
182190  0  0  0  0  0  0  0  0999 V2000
  -11.3457   -4.6142   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8809   -3.7851    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9518   -2.8018    1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4578   -1.5322    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5473   -0.6507    1.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2087    0.3738    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7091    0.3199    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2227    1.2116   -0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4218    0.7134   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2238    1.4584   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119    0.5636   -2.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    0.8395   -1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -0.3339   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -0.0433    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    0.8398   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5316    2.2517   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459    0.8541   -2.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -0.2015   -2.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597   -1.2097   -2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -0.4016   -1.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    0.2846   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    0.6228   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    0.5709    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    0.5912    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -0.3002    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -0.2624    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856    1.1561    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    1.5492   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    2.4925   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6285    2.4501   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    0.5096   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754   -0.7649   -1.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -1.2733   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -1.7707    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -2.8748    1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.1464    0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3980   -1.6393    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615   -1.8349    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6770   -1.8472    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4807   -1.6889   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8526   -1.6866   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6469   -2.6672    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0712   -3.6926    0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1003   -2.4485    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5891   -1.5315    1.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9488   -0.1618    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3458   -1.9883    2.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0862   -1.3590    1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7407   -0.4879    2.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1408    0.0247    3.0613 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1158   -0.2570    1.8980 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0705   -0.7303    1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0956    0.4968    1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1298   -0.6252    2.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3961    0.6237    3.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7240   -0.6022    2.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    0.6856    1.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -2.4655   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -2.0448   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -1.2226   -0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -2.2179    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    1.1344   -2.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    2.6078   -2.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    0.3436   -3.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -1.0073   -3.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031959 (Lablaboside D)

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      25.561   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.499  -2.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.784  -1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.779   7.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.744   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.552   3.635   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.701   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.011  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.161   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.319   8.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.239   8.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.021  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.159   6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.458   2.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.021   6.105   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.251  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.619   6.105   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.781   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.089  10.106   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.469   7.438   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.251   7.438   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.021   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.151   7.438   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.711   7.438   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.691   7.438   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.251   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.631  -3.231   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.401  -1.897   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.941   6.105   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.461   6.105   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.091  -3.231   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.711   2.104   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.631  -0.564   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.321  -4.565   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.711   4.771   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.691   4.771   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.941   0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.091  -0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001   3.437   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.779   8.772   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.011   2.104   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      23.251  -3.231   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.726   4.147   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.629  10.106   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -8.319  11.439   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -5.239   6.105   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      24.021   8.772   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      25.561   0.770   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.619   8.772   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      20.941   8.772   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       2.461   8.772   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      24.021   3.437   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      19.401  -4.565   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      20.941  -1.897   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      19.401   6.105   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.001   6.105   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      14.781  -4.565   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      17.091  -5.898   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -6.779  10.312   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -2.929   7.438   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      23.251   4.771   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      21.711  -0.564   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       0.151   4.771   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      16.321   0.770   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      16.321  -1.897   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      20.941   3.437   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      19.401   0.770   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   54                                                            
CONECT    3   54                                                            
CONECT    4   55                                                            
CONECT    5   56                                                            
CONECT    6   57                                                            
CONECT    7   58                                                            
CONECT    8   59                                                            
CONECT    9   10   26                                                       
CONECT   10    9   31                                                       
CONECT   11   14   30                                                       
CONECT   12   13   32                                                       
CONECT   13   12   56                                                       
CONECT   14   11   59                                                       
CONECT   15   17   54                                                       
CONECT   16   18   58                                                       
CONECT   17   15   60                                                       
CONECT   18   16   60                                                       
CONECT   19   27   54                                                       
CONECT   20   33   55                                                       
CONECT   21   34   55                                                       
CONECT   22   28   61                                                       
CONECT   23   29   80                                                       
CONECT   24   57   62                                                       
CONECT   25    1   35   81                                                  
CONECT   26    9   27   58                                                  
CONECT   27   19   26   60                                                  
CONECT   28   22   36   82                                                  
CONECT   29   23   37   83                                                  
CONECT   30   11   56   57                                                  
CONECT   31   10   56   59                                                  
CONECT   32   12   57   84                                                  
CONECT   33   20   63   64                                                  
CONECT   34   21   65   80                                                  
CONECT   35   25   38   66                                                  
CONECT   36   28   40   67                                                  
CONECT   37   29   39   68                                                  
CONECT   38   35   43   69                                                  
CONECT   39   37   44   70                                                  
CONECT   40   36   46   71                                                  
CONECT   41   42   45   72                                                  
CONECT   42   41   47   73                                                  
CONECT   43   38   49   74                                                  
CONECT   44   39   50   75                                                  
CONECT   45   41   48   85                                                  
CONECT   46   40   51   86                                                  
CONECT   47   42   52   87                                                  
CONECT   48   45   76   77                                                  
CONECT   49   43   81   86                                                  
CONECT   50   44   83   88                                                  
CONECT   51   46   82   87                                                  
CONECT   52   47   84   85                                                  
CONECT   53   60   78   88                                                  
CONECT   54    2    3   15   19                                             
CONECT   55    4   20   21   79                                             
CONECT   56    5   13   30   31                                             
CONECT   57    6   24   30   32                                             
CONECT   58    7   16   26   59                                             
CONECT   59    8   14   31   58                                             
CONECT   60   17   18   27   53                                             
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   48                                                            
CONECT   77   48                                                            
CONECT   78   53                                                            
CONECT   79   55                                                            
CONECT   80   23   34                                                       
CONECT   81   25   49                                                       
CONECT   82   28   51                                                       
CONECT   83   29   50                                                       
CONECT   84   32   52                                                       
CONECT   85   45   52                                                       
CONECT   86   46   49                                                       
CONECT   87   47   51                                                       
CONECT   88   50   53                                                       
MASTER        0    0    0    0    0    0    0    0   88    0  192    0
END
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3D PDB for HMDB0031959 (Lablaboside D)

COMPND    HMDB0031959
HETATM    1  C1  UNL     1     -11.346  -4.614  -0.263  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.881  -3.785   0.915  1.00  0.00           C  
HETATM    3  O1  UNL     1     -10.952  -2.802   1.212  1.00  0.00           O  
HETATM    4  C3  UNL     1     -11.458  -1.532   1.190  1.00  0.00           C  
HETATM    5  O2  UNL     1     -10.547  -0.651   1.766  1.00  0.00           O  
HETATM    6  C4  UNL     1     -10.209   0.374   0.849  1.00  0.00           C  
HETATM    7  C5  UNL     1      -8.709   0.320   0.696  1.00  0.00           C  
HETATM    8  O3  UNL     1      -8.223   1.212  -0.220  1.00  0.00           O  
HETATM    9  C6  UNL     1      -7.422   0.713  -1.216  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.224   1.458  -1.586  1.00  0.00           C  
HETATM   11  O4  UNL     1      -5.212   0.564  -2.008  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.977   0.840  -1.390  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.530  -0.334  -0.616  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.230  -0.043   0.119  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.285   0.840  -0.608  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.532   2.252  -0.035  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.546   0.854  -2.125  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.825  -0.201  -2.866  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.060  -1.210  -2.023  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.881  -0.402  -1.176  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.794   0.285  -2.225  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.172   0.623  -0.375  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.522   0.571   1.105  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.019   0.591   1.201  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.674  -0.300   0.445  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.164  -0.262   0.549  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.586   1.156   0.413  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.528   1.549  -0.643  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.858   2.492  -1.677  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.629   2.450  -0.024  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.233   0.510  -1.424  1.00  0.00           C  
HETATM   32  C28 UNL     1       5.475  -0.765  -1.515  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.894  -1.273  -0.221  1.00  0.00           C  
HETATM   34  C30 UNL     1       6.071  -1.771   0.578  1.00  0.00           C  
HETATM   35  O5  UNL     1       5.914  -2.875   1.172  1.00  0.00           O  
HETATM   36  O6  UNL     1       7.262  -1.146   0.708  1.00  0.00           O  
HETATM   37  C31 UNL     1       8.398  -1.639   1.460  1.00  0.00           C  
HETATM   38  O7  UNL     1       9.361  -1.835   0.510  1.00  0.00           O  
HETATM   39  C32 UNL     1      10.677  -1.847   0.874  1.00  0.00           C  
HETATM   40  C33 UNL     1      11.481  -1.689  -0.406  1.00  0.00           C  
HETATM   41  O8  UNL     1      12.853  -1.687  -0.259  1.00  0.00           O  
HETATM   42  C34 UNL     1      13.647  -2.667   0.285  1.00  0.00           C  
HETATM   43  O9  UNL     1      13.071  -3.693   0.731  1.00  0.00           O  
HETATM   44  C35 UNL     1      15.100  -2.449   0.303  1.00  0.00           C  
HETATM   45  C36 UNL     1      15.589  -1.532   1.388  1.00  0.00           C  
HETATM   46  C37 UNL     1      14.949  -0.162   1.232  1.00  0.00           C  
HETATM   47  O10 UNL     1      15.346  -1.988   2.655  1.00  0.00           O  
HETATM   48  C38 UNL     1      17.086  -1.359   1.127  1.00  0.00           C  
HETATM   49  C39 UNL     1      17.741  -0.488   2.104  1.00  0.00           C  
HETATM   50  O11 UNL     1      17.141   0.025   3.061  1.00  0.00           O  
HETATM   51  O12 UNL     1      19.116  -0.257   1.898  1.00  0.00           O  
HETATM   52  C40 UNL     1      11.071  -0.730   1.804  1.00  0.00           C  
HETATM   53  O13 UNL     1      11.096   0.497   1.151  1.00  0.00           O  
HETATM   54  C41 UNL     1      10.130  -0.625   2.987  1.00  0.00           C  
HETATM   55  O14 UNL     1      10.396   0.624   3.569  1.00  0.00           O  
HETATM   56  C42 UNL     1       8.724  -0.602   2.486  1.00  0.00           C  
HETATM   57  O15 UNL     1       8.526   0.686   1.925  1.00  0.00           O  
HETATM   58  C43 UNL     1       4.024  -2.465  -0.553  1.00  0.00           C  
HETATM   59  C44 UNL     1       2.787  -2.045  -1.274  1.00  0.00           C  
HETATM   60  C45 UNL     1       1.871  -1.223  -0.377  1.00  0.00           C  
HETATM   61  C46 UNL     1       1.233  -2.218   0.560  1.00  0.00           C  
HETATM   62  C47 UNL     1      -2.946   1.134  -2.507  1.00  0.00           C  
HETATM   63  C48 UNL     1      -3.135   2.608  -2.945  1.00  0.00           C  
HETATM   64  C49 UNL     1      -3.487   0.344  -3.685  1.00  0.00           C  
HETATM   65  O16 UNL     1      -3.612  -1.007  -3.461  1.00  0.00           O  
HETATM   66  O17 UNL     1      -6.386   2.446  -2.574  1.00  0.00           O  
HETATM   67  C50 UNL     1      -7.568   3.119  -2.571  1.00  0.00           C  
HETATM   68  C51 UNL     1      -7.682   4.194  -1.566  1.00  0.00           C  
HETATM   69  O18 UNL     1      -8.709   4.896  -1.439  1.00  0.00           O  
HETATM   70  O19 UNL     1      -6.609   4.440  -0.727  1.00  0.00           O  
HETATM   71  C52 UNL     1      -8.772   2.199  -2.557  1.00  0.00           C  
HETATM   72  O20 UNL     1      -9.593   2.365  -3.666  1.00  0.00           O  
HETATM   73  C53 UNL     1      -8.331   0.756  -2.487  1.00  0.00           C  
HETATM   74  O21 UNL     1      -9.355  -0.139  -2.412  1.00  0.00           O  
HETATM   75  O22 UNL     1      -8.190   0.694   1.957  1.00  0.00           O  
HETATM   76  C54 UNL     1      -8.183   2.066   2.011  1.00  0.00           C  
HETATM   77  C55 UNL     1      -7.856   2.503   3.440  1.00  0.00           C  
HETATM   78  O23 UNL     1      -7.841   3.909   3.514  1.00  0.00           O  
HETATM   79  C56 UNL     1      -9.484   2.678   1.564  1.00  0.00           C  
HETATM   80  O24 UNL     1      -9.856   3.624   2.519  1.00  0.00           O  
HETATM   81  C57 UNL     1     -10.598   1.669   1.473  1.00  0.00           C  
HETATM   82  O25 UNL     1     -11.159   1.480   2.733  1.00  0.00           O  
HETATM   83  C58 UNL     1     -12.739  -1.437   2.012  1.00  0.00           C  
HETATM   84  O26 UNL     1     -12.491  -1.734   3.351  1.00  0.00           O  
HETATM   85  C59 UNL     1     -13.819  -2.279   1.415  1.00  0.00           C  
HETATM   86  O27 UNL     1     -14.737  -1.422   0.771  1.00  0.00           O  
HETATM   87  C60 UNL     1     -13.214  -3.252   0.453  1.00  0.00           C  
HETATM   88  O28 UNL     1     -14.073  -4.354   0.330  1.00  0.00           O  
HETATM   89  H1  UNL     1     -10.524  -5.260   0.040  1.00  0.00           H  
HETATM   90  H2  UNL     1     -12.180  -5.275  -0.623  1.00  0.00           H  
HETATM   91  H3  UNL     1     -11.128  -3.891  -1.064  1.00  0.00           H  
HETATM   92  H4  UNL     1     -12.017  -4.515   1.750  1.00  0.00           H  
HETATM   93  H5  UNL     1     -11.707  -1.247   0.150  1.00  0.00           H  
HETATM   94  H6  UNL     1     -10.748   0.197  -0.117  1.00  0.00           H  
HETATM   95  H7  UNL     1      -8.425  -0.737   0.480  1.00  0.00           H  
HETATM   96  H8  UNL     1      -7.190  -0.381  -1.071  1.00  0.00           H  
HETATM   97  H9  UNL     1      -5.786   2.025  -0.741  1.00  0.00           H  
HETATM   98  H10 UNL     1      -4.153   1.686  -0.741  1.00  0.00           H  
HETATM   99  H11 UNL     1      -3.359  -1.260  -1.188  1.00  0.00           H  
HETATM  100  H12 UNL     1      -4.317  -0.584   0.135  1.00  0.00           H  
HETATM  101  H13 UNL     1      -2.566   0.408   1.109  1.00  0.00           H  
HETATM  102  H14 UNL     1      -1.836  -1.029   0.437  1.00  0.00           H  
HETATM  103  H15 UNL     1      -2.125   2.892  -0.650  1.00  0.00           H  
HETATM  104  H16 UNL     1      -0.565   2.804   0.129  1.00  0.00           H  
HETATM  105  H17 UNL     1      -1.970   2.176   0.982  1.00  0.00           H  
HETATM  106  H18 UNL     1      -0.993   1.827  -2.400  1.00  0.00           H  
HETATM  107  H19 UNL     1      -1.407  -0.826  -3.566  1.00  0.00           H  
HETATM  108  H20 UNL     1      -0.028   0.241  -3.548  1.00  0.00           H  
HETATM  109  H21 UNL     1       0.562  -1.800  -2.728  1.00  0.00           H  
HETATM  110  H22 UNL     1      -0.700  -1.906  -1.496  1.00  0.00           H  
HETATM  111  H23 UNL     1       1.320   1.259  -2.451  1.00  0.00           H  
HETATM  112  H24 UNL     1       1.865  -0.264  -3.155  1.00  0.00           H  
HETATM  113  H25 UNL     1       2.760   0.534  -1.757  1.00  0.00           H  
HETATM  114  H26 UNL     1       0.659   1.619  -0.669  1.00  0.00           H  
HETATM  115  H27 UNL     1       0.173   1.539   1.532  1.00  0.00           H  
HETATM  116  H28 UNL     1       0.047  -0.207   1.672  1.00  0.00           H  
HETATM  117  H29 UNL     1       2.509   1.285   1.849  1.00  0.00           H  
HETATM  118  H30 UNL     1       4.341  -0.525   1.651  1.00  0.00           H  
HETATM  119  H31 UNL     1       3.650   1.798   0.258  1.00  0.00           H  
HETATM  120  H32 UNL     1       4.962   1.576   1.400  1.00  0.00           H  
HETATM  121  H33 UNL     1       4.556   1.843  -2.514  1.00  0.00           H  
HETATM  122  H34 UNL     1       4.050   3.059  -1.204  1.00  0.00           H  
HETATM  123  H35 UNL     1       5.679   3.147  -2.049  1.00  0.00           H  
HETATM  124  H36 UNL     1       6.587   2.399   1.083  1.00  0.00           H  
HETATM  125  H37 UNL     1       7.596   2.168  -0.465  1.00  0.00           H  
HETATM  126  H38 UNL     1       6.467   3.514  -0.291  1.00  0.00           H  
HETATM  127  H39 UNL     1       7.225   0.318  -0.958  1.00  0.00           H  
HETATM  128  H40 UNL     1       6.509   0.886  -2.460  1.00  0.00           H  
HETATM  129  H41 UNL     1       6.206  -1.530  -1.932  1.00  0.00           H  
HETATM  130  H42 UNL     1       4.713  -0.692  -2.328  1.00  0.00           H  
HETATM  131  H43 UNL     1       8.113  -2.583   1.978  1.00  0.00           H  
HETATM  132  H44 UNL     1      10.976  -2.795   1.386  1.00  0.00           H  
HETATM  133  H45 UNL     1      11.156  -2.436  -1.171  1.00  0.00           H  
HETATM  134  H46 UNL     1      11.204  -0.672  -0.828  1.00  0.00           H  
HETATM  135  H47 UNL     1      15.379  -1.974  -0.679  1.00  0.00           H  
HETATM  136  H48 UNL     1      15.641  -3.423   0.426  1.00  0.00           H  
HETATM  137  H49 UNL     1      14.232   0.072   2.028  1.00  0.00           H  
HETATM  138  H50 UNL     1      15.755   0.591   1.289  1.00  0.00           H  
HETATM  139  H51 UNL     1      14.470  -0.102   0.223  1.00  0.00           H  
HETATM  140  H52 UNL     1      14.729  -1.379   3.150  1.00  0.00           H  
HETATM  141  H53 UNL     1      17.507  -2.393   1.087  1.00  0.00           H  
HETATM  142  H54 UNL     1      17.142  -0.934   0.088  1.00  0.00           H  
HETATM  143  H55 UNL     1      19.471   0.052   0.983  1.00  0.00           H  
HETATM  144  H56 UNL     1      12.086  -0.965   2.189  1.00  0.00           H  
HETATM  145  H57 UNL     1      11.717   1.088   1.688  1.00  0.00           H  
HETATM  146  H58 UNL     1      10.327  -1.378   3.769  1.00  0.00           H  
HETATM  147  H59 UNL     1       9.862   1.352   3.186  1.00  0.00           H  
HETATM  148  H60 UNL     1       7.974  -0.663   3.311  1.00  0.00           H  
HETATM  149  H61 UNL     1       8.755   0.628   0.941  1.00  0.00           H  
HETATM  150  H62 UNL     1       3.794  -3.079   0.321  1.00  0.00           H  
HETATM  151  H63 UNL     1       4.619  -3.083  -1.281  1.00  0.00           H  
HETATM  152  H64 UNL     1       2.213  -3.009  -1.473  1.00  0.00           H  
HETATM  153  H65 UNL     1       2.970  -1.630  -2.254  1.00  0.00           H  
HETATM  154  H66 UNL     1       1.533  -2.045   1.624  1.00  0.00           H  
HETATM  155  H67 UNL     1       1.606  -3.273   0.372  1.00  0.00           H  
HETATM  156  H68 UNL     1       0.155  -2.292   0.522  1.00  0.00           H  
HETATM  157  H69 UNL     1      -3.801   3.160  -2.280  1.00  0.00           H  
HETATM  158  H70 UNL     1      -2.118   3.087  -3.032  1.00  0.00           H  
HETATM  159  H71 UNL     1      -3.563   2.691  -3.962  1.00  0.00           H  
HETATM  160  H72 UNL     1      -4.542   0.710  -3.867  1.00  0.00           H  
HETATM  161  H73 UNL     1      -2.956   0.593  -4.627  1.00  0.00           H  
HETATM  162  H74 UNL     1      -3.994  -1.402  -4.271  1.00  0.00           H  
HETATM  163  H75 UNL     1      -7.617   3.640  -3.572  1.00  0.00           H  
HETATM  164  H76 UNL     1      -6.661   4.461   0.282  1.00  0.00           H  
HETATM  165  H77 UNL     1      -9.371   2.416  -1.657  1.00  0.00           H  
HETATM  166  H78 UNL     1      -9.575   3.326  -3.951  1.00  0.00           H  
HETATM  167  H79 UNL     1      -7.645   0.587  -3.356  1.00  0.00           H  
HETATM  168  H80 UNL     1     -10.156   0.168  -2.906  1.00  0.00           H  
HETATM  169  H81 UNL     1      -7.378   2.448   1.367  1.00  0.00           H  
HETATM  170  H82 UNL     1      -8.737   2.157   4.048  1.00  0.00           H  
HETATM  171  H83 UNL     1      -6.933   2.046   3.805  1.00  0.00           H  
HETATM  172  H84 UNL     1      -7.267   4.198   4.269  1.00  0.00           H  
HETATM  173  H85 UNL     1      -9.396   3.219   0.602  1.00  0.00           H  
HETATM  174  H86 UNL     1     -10.635   4.108   2.191  1.00  0.00           H  
HETATM  175  H87 UNL     1     -11.420   2.116   0.844  1.00  0.00           H  
HETATM  176  H88 UNL     1     -10.797   0.675   3.144  1.00  0.00           H  
HETATM  177  H89 UNL     1     -13.050  -0.352   2.001  1.00  0.00           H  
HETATM  178  H90 UNL     1     -11.654  -2.260   3.403  1.00  0.00           H  
HETATM  179  H91 UNL     1     -14.295  -2.843   2.243  1.00  0.00           H  
HETATM  180  H92 UNL     1     -14.325  -0.520   0.633  1.00  0.00           H  
HETATM  181  H93 UNL     1     -13.044  -2.784  -0.542  1.00  0.00           H  
HETATM  182  H94 UNL     1     -14.663  -4.415   1.135  1.00  0.00           H  
CONECT    1    2   89   90   91
CONECT    2    3   87   92
CONECT    3    4
CONECT    4    5   83   93
CONECT    5    6
CONECT    6    7   81   94
CONECT    7    8   75   95
CONECT    8    9
CONECT    9   10   73   96
CONECT   10   11   66   97
CONECT   11   12
CONECT   12   13   62   98
CONECT   13   14   99  100
CONECT   14   15  101  102
CONECT   15   16   17   22
CONECT   16  103  104  105
CONECT   17   18   62  106
CONECT   18   19  107  108
CONECT   19   20  109  110
CONECT   20   21   22   60
CONECT   21  111  112  113
CONECT   22   23  114
CONECT   23   24  115  116
CONECT   24   25   25  117
CONECT   25   26   60
CONECT   26   27   33  118
CONECT   27   28  119  120
CONECT   28   29   30   31
CONECT   29  121  122  123
CONECT   30  124  125  126
CONECT   31   32  127  128
CONECT   32   33  129  130
CONECT   33   34   58
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   38   56  131
CONECT   38   39
CONECT   39   40   52  132
CONECT   40   41  133  134
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  135  136
CONECT   45   46   47   48
CONECT   46  137  138  139
CONECT   47  140
CONECT   48   49  141  142
CONECT   49   50   50   51
CONECT   51  143
CONECT   52   53   54  144
CONECT   53  145
CONECT   54   55   56  146
CONECT   55  147
CONECT   56   57  148
CONECT   57  149
CONECT   58   59  150  151
CONECT   59   60  152  153
CONECT   60   61
CONECT   61  154  155  156
CONECT   62   63   64
CONECT   63  157  158  159
CONECT   64   65  160  161
CONECT   65  162
CONECT   66   67
CONECT   67   68   71  163
CONECT   68   69   69   70
CONECT   70  164
CONECT   71   72   73  165
CONECT   72  166
CONECT   73   74  167
CONECT   74  168
CONECT   75   76
CONECT   76   77   79  169
CONECT   77   78  170  171
CONECT   78  172
CONECT   79   80   81  173
CONECT   80  174
CONECT   81   82  175
CONECT   82  176
CONECT   83   84   85  177
CONECT   84  178
CONECT   85   86   87  179
CONECT   86  180
CONECT   87   88  181
CONECT   88  182
END
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SMILES for HMDB0031959 (Lablaboside D)

CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O
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INCHI for HMDB0031959 (Lablaboside D)

InChI=1S/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37(68)29(83-50)23-80-34(65)21-55(4,79)20-33(63)64/h9,25,27-32,35-47,49-52,61-62,66-75,79H,10-24H2,1-8H3,(H,63,64)(H,76,77)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC60H94O28
Average Molecular Weight1263.3716
Monoisotopic Molecular Weight1262.593162424
IUPAC Name6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Traditional Name6-[(8a-{[(6-{[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]carbonyl}-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C3O)C2(C)CO)C(O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37(68)29(83-50)23-80-34(65)21-55(4,79)20-33(63)64/h9,25,27-32,35-47,49-52,61-62,66-75,79H,10-24H2,1-8H3,(H,63,64)(H,76,77)
InChI KeySILMXHKXFXVRML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Saccharolipid
  • Steroid
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Tetracarboxylic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acid ester
  • Pyran
  • Oxane
  • Hydroxy acid
  • Fatty acyl
  • Tertiary alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organoheterocyclic compound
  • Oxacycle
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point193.4 - 195 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.37 g/LALOGPS
logP0.98ALOGPS
logP-0.98ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.18ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count26ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area454.8 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity294.04 m³·mol⁻¹ChemAxon
Polarizability130.62 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-372.12730932474
DeepCCS[M+Na]+346.14830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 10V, Positive-QTOFsplash10-000b-4380101509-66ac49d815ee7330a1c52016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 20V, Positive-QTOFsplash10-01rb-3220303917-14dec87c8a80457e3c1a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 40V, Positive-QTOFsplash10-052b-5931806725-5fd4d561bcb335185afa2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 10V, Negative-QTOFsplash10-0296-2941000102-172b2a14fbc28dc65d132016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 20V, Negative-QTOFsplash10-03dl-2922000101-ffbd4a98e9cd622d845a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 40V, Negative-QTOFsplash10-03fr-3901000101-224848d9c4ad29ee4ead2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 10V, Positive-QTOFsplash10-01ot-5980000225-831df78006e3df5b598c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 20V, Positive-QTOFsplash10-0292-3920001133-41a644725ed8af89b3692021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 40V, Positive-QTOFsplash10-0a4r-9630601013-ab13933d35822265c4c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 10V, Negative-QTOFsplash10-00bc-8291000005-2c5905eaa8ecdc166fb22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 20V, Negative-QTOFsplash10-0a4j-9721000001-b81138c64d00105bb14a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside D 40V, Negative-QTOFsplash10-0a4l-9610000003-e0f2b8ea90be214740db2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
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 IDFDB008651
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73808768
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. 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.

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 2B4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:
UGT2B4
Uniprot ID:
P06133
Molecular weight:
60512.035
Enzyme Details
2. UDP-glucuronosyltransferase 1-4
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:
UGT1A4
Uniprot ID:
P22310
Molecular weight:
60024.535
Enzyme Details
3. UDP-glucuronosyltransferase 2B7
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:
UGT2B7
Uniprot ID:
P16662
Molecular weight:
60720.15
Enzyme Details
4. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Enzyme Details
5. UDP-glucuronosyltransferase 1-9
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A9
Uniprot ID:
O60656
Molecular weight:
59940.495
Enzyme Details
6. UDP-glucuronosyltransferase 1-6
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:
UGT1A6
Uniprot ID:
P19224
Molecular weight:
60750.215