Hmdb loader

Showing metabocard for Lablaboside F (HMDB0031961)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
enzymes (6) Show 6 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:51 UTC
Update Date2022-03-07 02:53:11 UTC
HMDB IDHMDB0031961
Secondary Accession Numbers
  • HMDB31961
Metabolite Identification
Common NameLablaboside F
DescriptionLablaboside F belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Lablaboside F has been detected, but not quantified in, pulses. This could make lablaboside F a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Lablaboside F.
Structure
Data?1563862198
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031961 (Lablaboside F)


  Mrv0541 05061306152D          

 97107  0  0  0  0            999 V2000
   -3.6316   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    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
    7.3627    1.9394    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
    5.8559   -0.3020    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
   12.8684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    2.5559    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    1.1270    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
    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
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   12.4559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0809    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0031961 (Lablaboside F)

HMDB0031961
     RDKit          3D
Lablaboside F
203213  0  0  0  0  0  0  0  0999 V2000
   15.9702    0.3914    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4767    1.5603    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1764    1.9054    0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2046    1.1907    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9695    1.7394    0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1498    0.8147    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8015    0.7798    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8254    1.6880    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037    1.2466    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    0.3060   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    0.3465   -1.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -0.8329   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -0.4075   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -1.4231   -1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -1.7734    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -1.1640    1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -2.8075    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -4.1544   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6857   -4.7830    1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -4.5005    2.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367   -5.4931    2.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -4.7824    3.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -3.0770    2.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6930   -2.7455    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -1.4836    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -0.8116    2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0338    2.6804    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9394    3.0689    1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5539    3.4793    1.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8121    6.0665    1.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1212    4.2985    3.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1129    4.5349   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4300    5.8431   -0.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5422    3.7396   -1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5387    3.3452   -2.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7887    2.5695   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7009    1.8599   -0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8215    0.5319   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4410   -0.1227    0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3533    0.0002    1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
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 73174  1  0
 73175  1  0
 75176  1  0
 75177  1  0
 75178  1  0
 77179  1  0
 77180  1  0
 77181  1  0
 78182  1  0
 78183  1  0
 79184  1  0
 79185  1  0
 81186  1  0
 82187  1  0
 82188  1  0
 83189  1  0
 84190  1  0
 85191  1  0
 86192  1  0
 87193  1  0
 88194  1  0
 89195  1  0
 90196  1  0
 91197  1  0
 92198  1  0
 93199  1  0
 94200  1  0
 95201  1  0
 96202  1  0
 97203  1  0
M  END
Download

3D SDF for HMDB0031961 (Lablaboside F)


  Mrv0541 05061306152D          

 97107  0  0  0  0            999 V2000
   -3.6316   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    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
    7.3627    1.9394    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
    5.8559   -0.3020    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
   12.8684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    2.5559    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    1.1270    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
    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
   -4.8691   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559   -3.1599    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
   -5.2816    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -2.4454    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
    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
   -2.3941    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    1.8414    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   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    2.5559    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
   -4.0441    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    1.8414    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
    0.9059    2.5559    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
    7.5059    1.1270    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
    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    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -3.8743    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
   -6.1066    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    3.2704    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
   11.0609   -1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2096   -1.3954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566    0.4125    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    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.2704    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
   -3.6316    1.8414    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   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    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
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 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
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 97 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031961

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(C)OC(OC3C(O)C(O)C(CO)OC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C66H106O31/c1-24-34(69)38(73)45(80)54(86-24)92-48-26(3)88-56(47(82)44(48)79)95-51-41(76)37(72)30(23-68)90-58(51)97-60(85)66-19-17-61(4,5)21-28(66)27-11-12-32-63(8)15-14-33(62(6,7)31(63)13-16-65(32,10)64(27,9)18-20-66)91-59-52(43(78)42(77)49(93-59)53(83)84)96-57-50(40(75)36(71)29(22-67)89-57)94-55-46(81)39(74)35(70)25(2)87-55/h11,24-26,28-52,54-59,67-82H,12-23H2,1-10H3,(H,83,84)

> <INCHI_KEY>
NRWHQLLFSRFPCQ-UHFFFAOYSA-N

> <FORMULA>
C66H106O31

> <MOLECULAR_WEIGHT>
1395.5292

> <EXACT_MASS>
1394.671806674

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
143.96926814061686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-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>
0.68

> <JCHEM_LOGP>
-1.0664084503333344

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.809296605381663

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3646458131463266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6859093556844895

> <JCHEM_POLAR_SURFACE_AREA>
488.81000000000023

> <JCHEM_REFRACTIVITY>
323.35849999999965

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-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 HMDB0031961 (Lablaboside F)

HMDB0031961
     RDKit          3D
Lablaboside F
203213  0  0  0  0  0  0  0  0999 V2000
   15.9702    0.3914    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4767    1.5603    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1764    1.9054    0.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2046    1.1907    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9695    1.7394    0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1498    0.8147    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8015    0.7798    0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8254    1.6880    2.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8037    1.2466    0.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    0.3060   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567    0.3465   -1.6751 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7996   -0.8329   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -0.4075   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -1.4231   -1.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920   -1.7734    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -1.1640    1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0031961 (Lablaboside F)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.779  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.941  -7.232   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.239   6.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.499  -2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.784  -1.090   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      15.458   2.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.931  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.552   3.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.701   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.011  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.161   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.021   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.461   8.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.549  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.711  -5.898   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.469   4.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.251   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.691   7.438   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.781   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.089  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.251  -5.898   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      -9.859   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.021  -4.565   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.251  -0.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.619   6.105   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.631  -3.231   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.401  -1.897   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.469   2.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.089   2.104   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.251  -3.231   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.929   2.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.239   3.437   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.091  -3.231   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.711  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.151   4.771   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.631  -0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.321  -4.565   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.549   2.104   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.711  -3.231   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.159   3.437   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.941   0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.691   4.771   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.091  -0.564   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.001   3.437   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.011   2.104   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      23.251   4.771   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       1.691  10.106   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -9.859  -1.897   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      24.021  -7.232   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      25.561   0.770   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -0.619   8.772   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0     -11.399   0.770   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      25.561  -4.565   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      24.021  -1.897   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -2.159   6.105   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      19.401  -4.565   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      20.647  -2.803   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -5.239   0.770   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -9.859   3.437   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      24.658  -2.605   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -2.159   0.770   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      14.781  -4.565   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      17.091  -5.898   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -6.779   0.770   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      20.941  -4.565   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -2.929   4.771   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      21.711   2.104   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       2.461   6.105   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      16.321   0.770   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -6.779   3.437   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      16.321  -1.897   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      20.941  -1.897   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -0.619   3.437   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      19.401   0.770   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   61                                                            
CONECT    5   61                                                            
CONECT    6   62                                                            
CONECT    7   62                                                            
CONECT    8   63                                                            
CONECT    9   64                                                            
CONECT   10   65                                                            
CONECT   11   12   27                                                       
CONECT   12   11   32                                                       
CONECT   13   16   31                                                       
CONECT   14   15   33                                                       
CONECT   15   14   63                                                       
CONECT   16   13   65                                                       
CONECT   17   19   61                                                       
CONECT   18   20   64                                                       
CONECT   19   17   66                                                       
CONECT   20   18   66                                                       
CONECT   21   28   61                                                       
CONECT   22   29   67                                                       
CONECT   23   30   68                                                       
CONECT   24    1   34   86                                                  
CONECT   25    2   35   87                                                  
CONECT   26    3   48   88                                                  
CONECT   27   11   28   64                                                  
CONECT   28   21   27   66                                                  
CONECT   29   22   36   89                                                  
CONECT   30   23   37   90                                                  
CONECT   31   13   62   63                                                  
CONECT   32   12   63   65                                                  
CONECT   33   14   62   91                                                  
CONECT   34   24   38   69                                                  
CONECT   35   25   39   70                                                  
CONECT   36   29   40   71                                                  
CONECT   37   30   41   72                                                  
CONECT   38   34   45   73                                                  
CONECT   39   35   46   74                                                  
CONECT   40   36   50   75                                                  
CONECT   41   37   51   76                                                  
CONECT   42   43   49   77                                                  
CONECT   43   42   52   78                                                  
CONECT   44   47   48   79                                                  
CONECT   45   38   54   80                                                  
CONECT   46   39   55   81                                                  
CONECT   47   44   56   82                                                  
CONECT   48   26   44   92                                                  
CONECT   49   42   53   93                                                  
CONECT   50   40   57   94                                                  
CONECT   51   41   58   95                                                  
CONECT   52   43   59   96                                                  
CONECT   53   49   83   84                                                  
CONECT   54   45   86   92                                                  
CONECT   55   46   87   94                                                  
CONECT   56   47   88   95                                                  
CONECT   57   50   89   96                                                  
CONECT   58   51   90   97                                                  
CONECT   59   52   91   93                                                  
CONECT   60   66   85   97                                                  
CONECT   61    4    5   17   21                                             
CONECT   62    6    7   31   33                                             
CONECT   63    8   15   31   32                                             
CONECT   64    9   18   27   65                                             
CONECT   65   10   16   32   64                                             
CONECT   66   19   20   28   60                                             
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
CONECT   81   46                                                            
CONECT   82   47                                                            
CONECT   83   53                                                            
CONECT   84   53                                                            
CONECT   85   60                                                            
CONECT   86   24   54                                                       
CONECT   87   25   55                                                       
CONECT   88   26   56                                                       
CONECT   89   29   57                                                       
CONECT   90   30   58                                                       
CONECT   91   33   59                                                       
CONECT   92   48   54                                                       
CONECT   93   49   59                                                       
CONECT   94   50   55                                                       
CONECT   95   51   56                                                       
CONECT   96   52   57                                                       
CONECT   97   58   60                                                       
MASTER        0    0    0    0    0    0    0    0   97    0  214    0
END
Download

3D PDB for HMDB0031961 (Lablaboside F)

COMPND    HMDB0031961
HETATM    1  C1  UNL     1      15.970   0.391   0.106  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.477   1.560   0.915  1.00  0.00           C  
HETATM    3  O1  UNL     1      14.176   1.905   0.628  1.00  0.00           O  
HETATM    4  C3  UNL     1      13.205   1.191   1.281  1.00  0.00           C  
HETATM    5  O2  UNL     1      11.970   1.739   0.933  1.00  0.00           O  
HETATM    6  C4  UNL     1      11.150   0.815   0.295  1.00  0.00           C  
HETATM    7  C5  UNL     1       9.801   0.780   0.951  1.00  0.00           C  
HETATM    8  C6  UNL     1       9.825   1.688   2.158  1.00  0.00           C  
HETATM    9  O3  UNL     1       8.804   1.247   0.056  1.00  0.00           O  
HETATM   10  C7  UNL     1       8.746   0.306  -0.967  1.00  0.00           C  
HETATM   11  O4  UNL     1       7.557   0.346  -1.675  1.00  0.00           O  
HETATM   12  C8  UNL     1       6.800  -0.833  -1.483  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.493  -0.408  -0.908  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.485  -1.423  -1.058  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.692  -1.773   0.017  1.00  0.00           C  
HETATM   16  O6  UNL     1       3.900  -1.164   1.090  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.621  -2.808   0.004  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.281  -4.154  -0.056  1.00  0.00           C  
HETATM   19  C13 UNL     1       3.686  -4.783   1.211  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.804  -4.501   2.383  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.637  -5.493   2.407  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.592  -4.782   3.642  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.319  -3.077   2.429  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.693  -2.745   1.137  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.886  -1.484   1.162  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.587  -0.812   2.220  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.224   0.431   2.105  1.00  0.00           C  
HETATM   28  C22 UNL     1      -1.400   0.277   1.166  1.00  0.00           C  
HETATM   29  C23 UNL     1      -2.083   1.599   0.907  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.034   2.680   1.238  1.00  0.00           C  
HETATM   31  C25 UNL     1      -3.133   1.857   1.978  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.939   3.069   1.749  1.00  0.00           C  
HETATM   33  C27 UNL     1      -4.500   3.189   0.360  1.00  0.00           C  
HETATM   34  O7  UNL     1      -5.665   2.464   0.346  1.00  0.00           O  
HETATM   35  C28 UNL     1      -6.793   3.171   0.069  1.00  0.00           C  
HETATM   36  O8  UNL     1      -7.554   3.479   1.230  1.00  0.00           O  
HETATM   37  C29 UNL     1      -8.244   4.643   0.876  1.00  0.00           C  
HETATM   38  C30 UNL     1      -9.100   5.037   2.038  1.00  0.00           C  
HETATM   39  O9  UNL     1      -9.812   6.067   1.944  1.00  0.00           O  
HETATM   40  O10 UNL     1      -9.121   4.298   3.197  1.00  0.00           O  
HETATM   41  C31 UNL     1      -9.113   4.535  -0.315  1.00  0.00           C  
HETATM   42  O11 UNL     1      -9.430   5.843  -0.715  1.00  0.00           O  
HETATM   43  C32 UNL     1      -8.542   3.740  -1.459  1.00  0.00           C  
HETATM   44  O12 UNL     1      -9.539   3.345  -2.341  1.00  0.00           O  
HETATM   45  C33 UNL     1      -7.789   2.569  -0.876  1.00  0.00           C  
HETATM   46  O13 UNL     1      -8.701   1.860  -0.094  1.00  0.00           O  
HETATM   47  C34 UNL     1      -8.822   0.532  -0.353  1.00  0.00           C  
HETATM   48  O14 UNL     1      -8.441  -0.123   0.846  1.00  0.00           O  
HETATM   49  C35 UNL     1      -9.353   0.000   1.853  1.00  0.00           C  
HETATM   50  C36 UNL     1      -8.587   0.408   3.119  1.00  0.00           C  
HETATM   51  O15 UNL     1      -9.531   0.537   4.163  1.00  0.00           O  
HETATM   52  C37 UNL     1     -10.441   0.999   1.657  1.00  0.00           C  
HETATM   53  O16 UNL     1     -11.436   0.704   2.623  1.00  0.00           O  
HETATM   54  C38 UNL     1     -11.113   0.936   0.317  1.00  0.00           C  
HETATM   55  O17 UNL     1     -12.436   0.445   0.413  1.00  0.00           O  
HETATM   56  C39 UNL     1     -10.265   0.060  -0.576  1.00  0.00           C  
HETATM   57  O18 UNL     1     -10.414  -1.244  -0.108  1.00  0.00           O  
HETATM   58  C40 UNL     1     -10.852  -2.076  -1.134  1.00  0.00           C  
HETATM   59  O19 UNL     1      -9.901  -3.096  -1.376  1.00  0.00           O  
HETATM   60  C41 UNL     1     -10.237  -3.762  -2.534  1.00  0.00           C  
HETATM   61  C42 UNL     1      -9.241  -4.922  -2.687  1.00  0.00           C  
HETATM   62  C43 UNL     1     -11.602  -4.422  -2.464  1.00  0.00           C  
HETATM   63  O20 UNL     1     -11.858  -5.023  -3.677  1.00  0.00           O  
HETATM   64  C44 UNL     1     -12.667  -3.446  -2.047  1.00  0.00           C  
HETATM   65  O21 UNL     1     -13.836  -4.159  -1.792  1.00  0.00           O  
HETATM   66  C45 UNL     1     -12.145  -2.778  -0.769  1.00  0.00           C  
HETATM   67  O22 UNL     1     -11.791  -3.836   0.100  1.00  0.00           O  
HETATM   68  C46 UNL     1      -3.596   2.840  -0.749  1.00  0.00           C  
HETATM   69  C47 UNL     1      -3.004   4.126  -1.376  1.00  0.00           C  
HETATM   70  C48 UNL     1      -4.470   2.316  -1.903  1.00  0.00           C  
HETATM   71  C49 UNL     1      -2.574   1.839  -0.456  1.00  0.00           C  
HETATM   72  C50 UNL     1      -2.971   0.510  -1.053  1.00  0.00           C  
HETATM   73  C51 UNL     1      -1.614  -0.177  -1.324  1.00  0.00           C  
HETATM   74  C52 UNL     1      -1.121  -0.610   0.009  1.00  0.00           C  
HETATM   75  C53 UNL     1      -1.817  -1.974   0.249  1.00  0.00           C  
HETATM   76  C54 UNL     1       0.346  -0.953  -0.157  1.00  0.00           C  
HETATM   77  C55 UNL     1       1.214   0.168  -0.579  1.00  0.00           C  
HETATM   78  C56 UNL     1       0.450  -2.103  -1.143  1.00  0.00           C  
HETATM   79  C57 UNL     1       1.809  -2.664  -1.275  1.00  0.00           C  
HETATM   80  O23 UNL     1       5.079   0.729  -1.654  1.00  0.00           O  
HETATM   81  C58 UNL     1       4.783   0.419  -2.953  1.00  0.00           C  
HETATM   82  C59 UNL     1       4.615   1.774  -3.669  1.00  0.00           C  
HETATM   83  O24 UNL     1       4.320   1.536  -4.986  1.00  0.00           O  
HETATM   84  C60 UNL     1       5.859  -0.323  -3.671  1.00  0.00           C  
HETATM   85  O25 UNL     1       6.831   0.577  -4.121  1.00  0.00           O  
HETATM   86  C61 UNL     1       6.546  -1.393  -2.860  1.00  0.00           C  
HETATM   87  O26 UNL     1       7.782  -1.656  -3.453  1.00  0.00           O  
HETATM   88  C62 UNL     1       9.981   0.339  -1.817  1.00  0.00           C  
HETATM   89  O27 UNL     1       9.743   0.706  -3.140  1.00  0.00           O  
HETATM   90  C63 UNL     1      11.015   1.249  -1.176  1.00  0.00           C  
HETATM   91  O28 UNL     1      10.700   2.583  -1.288  1.00  0.00           O  
HETATM   92  C64 UNL     1      13.402   1.153   2.778  1.00  0.00           C  
HETATM   93  O29 UNL     1      13.397   2.402   3.349  1.00  0.00           O  
HETATM   94  C65 UNL     1      14.770   0.542   3.039  1.00  0.00           C  
HETATM   95  O30 UNL     1      14.841  -0.759   2.559  1.00  0.00           O  
HETATM   96  C66 UNL     1      15.796   1.383   2.364  1.00  0.00           C  
HETATM   97  O31 UNL     1      17.018   0.672   2.420  1.00  0.00           O  
HETATM   98  H1  UNL     1      15.225   0.156  -0.701  1.00  0.00           H  
HETATM   99  H2  UNL     1      16.907   0.659  -0.413  1.00  0.00           H  
HETATM  100  H3  UNL     1      16.176  -0.521   0.691  1.00  0.00           H  
HETATM  101  H4  UNL     1      16.093   2.460   0.587  1.00  0.00           H  
HETATM  102  H5  UNL     1      13.192   0.133   0.940  1.00  0.00           H  
HETATM  103  H6  UNL     1      11.683  -0.139   0.252  1.00  0.00           H  
HETATM  104  H7  UNL     1       9.493  -0.242   1.230  1.00  0.00           H  
HETATM  105  H8  UNL     1       8.814   2.048   2.455  1.00  0.00           H  
HETATM  106  H9  UNL     1      10.364   1.175   2.957  1.00  0.00           H  
HETATM  107  H10 UNL     1      10.443   2.600   1.899  1.00  0.00           H  
HETATM  108  H11 UNL     1       8.743  -0.690  -0.427  1.00  0.00           H  
HETATM  109  H12 UNL     1       7.354  -1.536  -0.821  1.00  0.00           H  
HETATM  110  H13 UNL     1       5.492  -0.095   0.138  1.00  0.00           H  
HETATM  111  H14 UNL     1       4.178  -4.073  -0.718  1.00  0.00           H  
HETATM  112  H15 UNL     1       2.581  -4.830  -0.608  1.00  0.00           H  
HETATM  113  H16 UNL     1       4.761  -4.617   1.495  1.00  0.00           H  
HETATM  114  H17 UNL     1       3.636  -5.905   1.057  1.00  0.00           H  
HETATM  115  H18 UNL     1       1.010  -5.326   3.302  1.00  0.00           H  
HETATM  116  H19 UNL     1       1.120  -5.509   1.450  1.00  0.00           H  
HETATM  117  H20 UNL     1       2.114  -6.505   2.563  1.00  0.00           H  
HETATM  118  H21 UNL     1       4.007  -5.828   3.526  1.00  0.00           H  
HETATM  119  H22 UNL     1       2.962  -4.768   4.542  1.00  0.00           H  
HETATM  120  H23 UNL     1       4.474  -4.138   3.714  1.00  0.00           H  
HETATM  121  H24 UNL     1       3.098  -2.419   2.807  1.00  0.00           H  
HETATM  122  H25 UNL     1       1.509  -3.086   3.235  1.00  0.00           H  
HETATM  123  H26 UNL     1       0.908  -3.547   0.958  1.00  0.00           H  
HETATM  124  H27 UNL     1       0.940  -1.164   3.212  1.00  0.00           H  
HETATM  125  H28 UNL     1       0.490   1.229   1.823  1.00  0.00           H  
HETATM  126  H29 UNL     1      -0.609   0.637   3.155  1.00  0.00           H  
HETATM  127  H30 UNL     1      -2.144  -0.278   1.829  1.00  0.00           H  
HETATM  128  H31 UNL     1      -0.172   2.665   0.587  1.00  0.00           H  
HETATM  129  H32 UNL     1      -1.475   3.713   1.112  1.00  0.00           H  
HETATM  130  H33 UNL     1      -0.803   2.665   2.344  1.00  0.00           H  
HETATM  131  H34 UNL     1      -2.680   1.906   2.990  1.00  0.00           H  
HETATM  132  H35 UNL     1      -3.802   0.970   1.988  1.00  0.00           H  
HETATM  133  H36 UNL     1      -3.306   3.960   1.930  1.00  0.00           H  
HETATM  134  H37 UNL     1      -4.749   3.139   2.527  1.00  0.00           H  
HETATM  135  H38 UNL     1      -4.832   4.268   0.162  1.00  0.00           H  
HETATM  136  H39 UNL     1      -6.442   4.185  -0.242  1.00  0.00           H  
HETATM  137  H40 UNL     1      -7.494   5.448   0.710  1.00  0.00           H  
HETATM  138  H41 UNL     1      -8.352   4.142   3.812  1.00  0.00           H  
HETATM  139  H42 UNL     1     -10.056   4.003   0.016  1.00  0.00           H  
HETATM  140  H43 UNL     1      -8.971   5.972  -1.596  1.00  0.00           H  
HETATM  141  H44 UNL     1      -7.796   4.372  -2.004  1.00  0.00           H  
HETATM  142  H45 UNL     1     -10.342   3.882  -2.297  1.00  0.00           H  
HETATM  143  H46 UNL     1      -7.320   1.925  -1.645  1.00  0.00           H  
HETATM  144  H47 UNL     1      -8.196   0.126  -1.164  1.00  0.00           H  
HETATM  145  H48 UNL     1      -9.834  -0.980   2.140  1.00  0.00           H  
HETATM  146  H49 UNL     1      -8.217   1.438   2.940  1.00  0.00           H  
HETATM  147  H50 UNL     1      -7.794  -0.292   3.375  1.00  0.00           H  
HETATM  148  H51 UNL     1      -9.194   0.095   4.987  1.00  0.00           H  
HETATM  149  H52 UNL     1     -10.126   2.047   1.925  1.00  0.00           H  
HETATM  150  H53 UNL     1     -12.331   1.046   2.330  1.00  0.00           H  
HETATM  151  H54 UNL     1     -11.229   1.962  -0.065  1.00  0.00           H  
HETATM  152  H55 UNL     1     -12.818   0.288  -0.474  1.00  0.00           H  
HETATM  153  H56 UNL     1     -10.539   0.080  -1.627  1.00  0.00           H  
HETATM  154  H57 UNL     1     -10.987  -1.549  -2.086  1.00  0.00           H  
HETATM  155  H58 UNL     1     -10.160  -3.166  -3.456  1.00  0.00           H  
HETATM  156  H59 UNL     1      -9.165  -5.431  -1.703  1.00  0.00           H  
HETATM  157  H60 UNL     1      -8.234  -4.546  -2.957  1.00  0.00           H  
HETATM  158  H61 UNL     1      -9.637  -5.634  -3.437  1.00  0.00           H  
HETATM  159  H62 UNL     1     -11.542  -5.204  -1.673  1.00  0.00           H  
HETATM  160  H63 UNL     1     -12.211  -5.944  -3.556  1.00  0.00           H  
HETATM  161  H64 UNL     1     -12.845  -2.688  -2.836  1.00  0.00           H  
HETATM  162  H65 UNL     1     -14.184  -3.966  -0.887  1.00  0.00           H  
HETATM  163  H66 UNL     1     -12.903  -2.136  -0.325  1.00  0.00           H  
HETATM  164  H67 UNL     1     -11.863  -3.482   1.043  1.00  0.00           H  
HETATM  165  H68 UNL     1      -2.279   3.834  -2.124  1.00  0.00           H  
HETATM  166  H69 UNL     1      -3.853   4.616  -1.887  1.00  0.00           H  
HETATM  167  H70 UNL     1      -2.671   4.839  -0.615  1.00  0.00           H  
HETATM  168  H71 UNL     1      -5.057   1.451  -1.633  1.00  0.00           H  
HETATM  169  H72 UNL     1      -5.251   3.112  -2.151  1.00  0.00           H  
HETATM  170  H73 UNL     1      -3.878   2.261  -2.835  1.00  0.00           H  
HETATM  171  H74 UNL     1      -1.648   2.160  -1.072  1.00  0.00           H  
HETATM  172  H75 UNL     1      -3.469  -0.148  -0.313  1.00  0.00           H  
HETATM  173  H76 UNL     1      -3.436   0.531  -2.029  1.00  0.00           H  
HETATM  174  H77 UNL     1      -1.015   0.532  -1.880  1.00  0.00           H  
HETATM  175  H78 UNL     1      -1.866  -1.021  -2.001  1.00  0.00           H  
HETATM  176  H79 UNL     1      -1.275  -2.594   0.953  1.00  0.00           H  
HETATM  177  H80 UNL     1      -2.786  -1.719   0.780  1.00  0.00           H  
HETATM  178  H81 UNL     1      -2.135  -2.457  -0.671  1.00  0.00           H  
HETATM  179  H82 UNL     1       1.967   0.518   0.150  1.00  0.00           H  
HETATM  180  H83 UNL     1       0.690   1.075  -0.929  1.00  0.00           H  
HETATM  181  H84 UNL     1       1.838  -0.139  -1.476  1.00  0.00           H  
HETATM  182  H85 UNL     1       0.031  -1.814  -2.115  1.00  0.00           H  
HETATM  183  H86 UNL     1      -0.181  -2.975  -0.784  1.00  0.00           H  
HETATM  184  H87 UNL     1       1.826  -3.660  -1.784  1.00  0.00           H  
HETATM  185  H88 UNL     1       2.406  -2.013  -1.954  1.00  0.00           H  
HETATM  186  H89 UNL     1       3.830  -0.095  -3.102  1.00  0.00           H  
HETATM  187  H90 UNL     1       3.783   2.293  -3.118  1.00  0.00           H  
HETATM  188  H91 UNL     1       5.577   2.304  -3.496  1.00  0.00           H  
HETATM  189  H92 UNL     1       4.944   2.131  -5.512  1.00  0.00           H  
HETATM  190  H93 UNL     1       5.374  -0.818  -4.552  1.00  0.00           H  
HETATM  191  H94 UNL     1       7.027   0.394  -5.083  1.00  0.00           H  
HETATM  192  H95 UNL     1       5.937  -2.323  -2.794  1.00  0.00           H  
HETATM  193  H96 UNL     1       8.204  -2.374  -2.901  1.00  0.00           H  
HETATM  194  H97 UNL     1      10.451  -0.682  -1.801  1.00  0.00           H  
HETATM  195  H98 UNL     1      10.581   1.007  -3.573  1.00  0.00           H  
HETATM  196  H99 UNL     1      12.029   1.097  -1.615  1.00  0.00           H  
HETATM  197  HA0 UNL     1      10.239   2.713  -2.165  1.00  0.00           H  
HETATM  198  HA1 UNL     1      12.663   0.442   3.198  1.00  0.00           H  
HETATM  199  HA2 UNL     1      12.475   2.758   3.402  1.00  0.00           H  
HETATM  200  HA3 UNL     1      14.953   0.512   4.149  1.00  0.00           H  
HETATM  201  HA4 UNL     1      15.159  -1.412   3.236  1.00  0.00           H  
HETATM  202  HA5 UNL     1      16.007   2.339   2.891  1.00  0.00           H  
HETATM  203  HA6 UNL     1      17.792   1.294   2.323  1.00  0.00           H  
CONECT    1    2   98   99  100
CONECT    2    3   96  101
CONECT    3    4
CONECT    4    5   92  102
CONECT    5    6
CONECT    6    7   90  103
CONECT    7    8    9  104
CONECT    8  105  106  107
CONECT    9   10
CONECT   10   11   88  108
CONECT   11   12
CONECT   12   13   86  109
CONECT   13   14   80  110
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   24   79
CONECT   18   19  111  112
CONECT   19   20  113  114
CONECT   20   21   22   23
CONECT   21  115  116  117
CONECT   22  118  119  120
CONECT   23   24  121  122
CONECT   24   25  123
CONECT   25   26   26   76
CONECT   26   27  124
CONECT   27   28  125  126
CONECT   28   29   74  127
CONECT   29   30   31   71
CONECT   30  128  129  130
CONECT   31   32  131  132
CONECT   32   33  133  134
CONECT   33   34   68  135
CONECT   34   35
CONECT   35   36   45  136
CONECT   36   37
CONECT   37   38   41  137
CONECT   38   39   39   40
CONECT   40  138
CONECT   41   42   43  139
CONECT   42  140
CONECT   43   44   45  141
CONECT   44  142
CONECT   45   46  143
CONECT   46   47
CONECT   47   48   56  144
CONECT   48   49
CONECT   49   50   52  145
CONECT   50   51  146  147
CONECT   51  148
CONECT   52   53   54  149
CONECT   53  150
CONECT   54   55   56  151
CONECT   55  152
CONECT   56   57  153
CONECT   57   58
CONECT   58   59   66  154
CONECT   59   60
CONECT   60   61   62  155
CONECT   61  156  157  158
CONECT   62   63   64  159
CONECT   63  160
CONECT   64   65   66  161
CONECT   65  162
CONECT   66   67  163
CONECT   67  164
CONECT   68   69   70   71
CONECT   69  165  166  167
CONECT   70  168  169  170
CONECT   71   72  171
CONECT   72   73  172  173
CONECT   73   74  174  175
CONECT   74   75   76
CONECT   75  176  177  178
CONECT   76   77   78
CONECT   77  179  180  181
CONECT   78   79  182  183
CONECT   79  184  185
CONECT   80   81
CONECT   81   82   84  186
CONECT   82   83  187  188
CONECT   83  189
CONECT   84   85   86  190
CONECT   85  191
CONECT   86   87  192
CONECT   87  193
CONECT   88   89   90  194
CONECT   89  195
CONECT   90   91  196
CONECT   91  197
CONECT   92   93   94  198
CONECT   93  199
CONECT   94   95   96  200
CONECT   95  201
CONECT   96   97  202
CONECT   97  203
END
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SMILES for HMDB0031961 (Lablaboside F)

CC1OC(OC2C(C)OC(OC3C(O)C(O)C(CO)OC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O
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INCHI for HMDB0031961 (Lablaboside F)

InChI=1S/C66H106O31/c1-24-34(69)38(73)45(80)54(86-24)92-48-26(3)88-56(47(82)44(48)79)95-51-41(76)37(72)30(23-68)90-58(51)97-60(85)66-19-17-61(4,5)21-28(66)27-11-12-32-63(8)15-14-33(62(6,7)31(63)13-16-65(32,10)64(27,9)18-20-66)91-59-52(43(78)42(77)49(93-59)53(83)84)96-57-50(40(75)36(71)29(22-67)89-57)94-55-46(81)39(74)35(70)25(2)87-55/h11,24-26,28-52,54-59,67-82H,12-23H2,1-10H3,(H,83,84)
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Synonyms
ValueSource
6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-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 FormulaC66H106O31
Average Molecular Weight1395.5292
Monoisotopic Molecular Weight1394.671806674
IUPAC Name6-{[8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-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 Number208390-15-2
SMILES
CC1OC(OC2C(C)OC(OC3C(O)C(O)C(CO)OC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(O)=O)C(C)(C)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C66H106O31/c1-24-34(69)38(73)45(80)54(86-24)92-48-26(3)88-56(47(82)44(48)79)95-51-41(76)37(72)30(23-68)90-58(51)97-60(85)66-19-17-61(4,5)21-28(66)27-11-12-32-63(8)15-14-33(62(6,7)31(63)13-16-65(32,10)64(27,9)18-20-66)91-59-52(43(78)42(77)49(93-59)53(83)84)96-57-50(40(75)36(71)29(22-67)89-57)94-55-46(81)39(74)35(70)25(2)87-55/h11,24-26,28-52,54-59,67-82H,12-23H2,1-10H3,(H,83,84)
InChI KeyNRWHQLLFSRFPCQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Cyclic alcohol
  • Tertiary alcohol
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point200.6 - 202 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.42 g/LALOGPS
logP0.68ALOGPS
logP-1.1ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)3.36ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count30ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area488.81 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity323.36 m³·mol⁻¹ChemAxon
Polarizability143.97 ųChemAxon
Number of Rings11ChemAxon
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]-390.00830932474
DeepCCS[M+Na]+363.85630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.0 minutes32390414
Predicted by Siyang on May 30, 202218.4176 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.02 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid308.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3924.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid148.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid183.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid220.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid216.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid548.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid878.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)847.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1278.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid744.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1911.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid516.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid486.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate341.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA493.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water16.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 10V, Positive-QTOFsplash10-005c-5256204329-b97cc1a81f1c8481ba1f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 20V, Positive-QTOFsplash10-03xu-3511105619-3fbe32a6a82932e45c1b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 40V, Positive-QTOFsplash10-092j-1904205717-9a8b923d036d3a4219882015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 10V, Negative-QTOFsplash10-056r-3159000024-a18e8a126a292950294c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 20V, Negative-QTOFsplash10-06vi-3519100103-799dc0dfa05f828b3bd42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 40V, Negative-QTOFsplash10-08fr-2924000101-5b5d682febf35fb8c3542015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 10V, Negative-QTOFsplash10-004u-1159000004-a68bc219e8141f48f25c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 20V, Negative-QTOFsplash10-005d-6649000000-4e03eb433d6dd8a6334c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 40V, Negative-QTOFsplash10-0kbr-8973000103-6396019c01ffdd43235f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 10V, Positive-QTOFsplash10-002b-0539000010-8c000cd0bb0bdafd29d52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 20V, Positive-QTOFsplash10-0002-0933010300-9b5e751eae8d7e3dda7c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lablaboside F 40V, Positive-QTOFsplash10-000e-9442000101-0a6557ea67727802af232021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB008653
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73808770
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