Hmdb loader

Showing metabocard for 28-Glucosylpomolate (HMDB0038452)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:46:17 UTC
Update Date2022-03-07 02:55:46 UTC
HMDB IDHMDB0038452
Secondary Accession Numbers
  • HMDB38452
Metabolite Identification
Common Name28-Glucosylpomolate
Description28-Glucosylpomolate 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 28-Glucosylpomolate.
Structure
Data?1563863199
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038452 (28-Glucosylpomolate)


  Mrv0541 02241211592D          

 45 50  0  0  0  0            999 V2000
   -2.8573   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    1.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038452 (28-Glucosylpomolate)

HMDB0038452
     RDKit          3D
28-Glucosylpomolate
103108  0  0  0  0  0  0  0  0999 V2000
    1.8932   -4.8488    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -3.4736    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -3.6927   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -2.4977   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.2484   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.4570    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.1656    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    0.0433   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    0.8070    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    0.2173    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    1.1394    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732    0.4739    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039   -0.4659    2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165    2.1790   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    1.8110   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.2752   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    3.4908   -1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    2.1486   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    3.1994    0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.4393   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    0.6540   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    0.0572   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -0.7811   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.7713    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -0.6992    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.2021    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    0.4310    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    1.0919    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    2.3730    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    0.1414    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6353    0.3526    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763    0.2115   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0254    1.0933   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    0.4109   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -0.9085   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3784    1.1268   -2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    1.3585   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    1.6338   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.9250   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    1.1201   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.0987    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.7053    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.5862    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -3.5716    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.8914    2.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -5.1868    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -4.8531    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -5.6132    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.0845    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -4.4280   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -4.2009   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -2.6680   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -2.1903   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    0.9486    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    1.6923    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    1.2214    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9018    0.0245    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -0.0120    2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537    3.1710    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883    2.0666   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    1.4861   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    3.6522   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    2.3098   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    4.0546    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.0674   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -1.0603   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.2651   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    1.3450   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.2014   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.7339   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -1.0244   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -1.2965    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    1.1242    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -0.2819    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.5987   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    3.2589    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    2.2482    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    2.5286    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.9066    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    0.3546    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788    1.3471    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1942   -0.3823    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4224   -0.8150   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5243    1.3630   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794   -1.4546   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.9415   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -1.5929   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    1.0246   -3.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836    2.2073   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3073    0.6398   -3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668    2.3280   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    2.5088   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.8109   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.7783   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    3.0396   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    1.5718    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    2.7402    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    2.8397   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   -2.4557   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -3.2473    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -3.7496    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -4.4927    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -2.4089    3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 24 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43  2  1  0
 42  5  1  0
 18  9  1  0
 40 22  1  0
 40 27  1  0
 37 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  9 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
M  END
Download

3D SDF for HMDB0038452 (28-Glucosylpomolate)


  Mrv0541 02241211592D          

 45 50  0  0  0  0            999 V2000
   -2.8573   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    1.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1018   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    1.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    0.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -1.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -2.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038452

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3

> <INCHI_KEY>
RRIMLWHUVCZACL-UHFFFAOYSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.8403

> <EXACT_MASS>
634.408083454

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
70.87563018371897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.0764838213333334

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173864624548315

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193767327966286

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350024236008305

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
167.73430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0038452 (28-Glucosylpomolate)

HMDB0038452
     RDKit          3D
28-Glucosylpomolate
103108  0  0  0  0  0  0  0  0999 V2000
    1.8932   -4.8488    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -3.4736    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -3.6927   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -2.4977   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329   -1.2484   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.4570    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -0.1656    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    0.0433   -0.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555    0.8070    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    0.2173    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    1.1394    0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3732    0.4739    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039   -0.4659    2.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165    2.1790   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    1.8110   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.2752   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455    3.4908   -1.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    2.1486   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    3.1994    0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.4393   -1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321    0.6540   -1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707    0.0572   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -0.7811   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109   -0.7713    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1736   -0.6992    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    0.2021    1.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    0.4310    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    1.0919    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677    2.3730    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    0.1414    1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6353    0.3526    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9763    0.2115   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0254    1.0933   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915    0.4109   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3446   -0.9085   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3784    1.1268   -2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    1.3585   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441    1.6338   -2.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    1.9250   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    1.1201   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.0987    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.7053    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.5862    1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -3.5716    1.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -1.8914    2.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -5.1868    2.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -4.8531    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -5.6132    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.0845    1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -4.4280   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -4.2009   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -2.6680   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658   -2.1903   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    0.9486    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6110    1.6923    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    1.2214    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9018    0.0245    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540   -0.0120    2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537    3.1710    0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883    2.0666   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    1.4861   -1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    3.6522   -2.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    2.3098   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    4.0546    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.0674   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -1.0603   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.2651   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    1.3450   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -0.2014   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8785   -1.7339   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632   -1.0244   -1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -1.2965    2.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    1.1242    2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -0.2819    2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229   -0.5987   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035    3.2589    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    2.2482    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597    2.5286    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -0.9066    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881    0.3546    2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788    1.3471    1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1942   -0.3823    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4224   -0.8150   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5243    1.3630   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794   -1.4546   -2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.9415   -2.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -1.5929   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    1.0246   -3.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836    2.2073   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3073    0.6398   -3.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668    2.3280   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    2.5088   -2.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.8109   -2.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766    1.7783   -2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    3.0396   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    1.5718    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123    2.7402    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    2.8397   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780   -2.4557   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -3.2473    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -3.7496    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -4.4927    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -2.4089    3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 24 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 43  2  1  0
 42  5  1  0
 18  9  1  0
 40 22  1  0
 40 27  1  0
 37 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  9 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
M  END
Download

PDB for HMDB0038452 (28-Glucosylpomolate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.334  -3.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.999  -4.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.664  -3.261   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.664  -1.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.523   4.347   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.003   2.899   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.514   2.632   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.334  -0.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.334  -1.721   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.999  -0.951   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.999   0.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.664   1.359   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.332   0.589   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.003   1.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.337   0.589   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.669   1.359   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.669   2.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.337   3.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.337   5.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.337  -0.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.003  -1.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.332  -0.951   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.332  -2.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.666  -0.951   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.001  -1.721   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.001  -3.261   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.333  -4.031   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.657  -5.209   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.666  -4.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.675  -5.209   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.669  -1.721   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.669  -0.181   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.004   0.589   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.894  -3.056   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.336  -0.181   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.336  -1.721   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.668  -2.491   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.998  -1.721   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.998  -0.181   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   0.586   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.668   2.126   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.333   0.589   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.333  -2.491   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.668  -4.031   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.333  -4.801   0.000  0.00  0.00           O+0
CONECT    1    2    9   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3   10   22   34                                             
CONECT    5    6                                                            
CONECT    6    5    7   14   18                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10   24                                             
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14    6   13   15                                                  
CONECT   15   14   16   20   32                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    6   17   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22                                                       
CONECT   22    4   13   21   23                                             
CONECT   23   22                                                            
CONECT   24    9   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    1   26   28   30                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   15   31   33                                                  
CONECT   33   32   35                                                       
CONECT   34    4                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END
Download

3D PDB for HMDB0038452 (28-Glucosylpomolate)

COMPND    HMDB0038452
HETATM    1  C1  UNL     1       1.893  -4.849   1.841  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.105  -3.474   1.240  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.434  -3.693  -0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.518  -2.498  -1.049  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.833  -1.248  -0.485  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.827  -0.457   0.214  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.695  -0.166   1.414  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.985   0.043  -0.346  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.955   0.807   0.312  1.00  0.00           C  
HETATM   10  O3  UNL     1       6.213   0.217   0.304  1.00  0.00           O  
HETATM   11  C8  UNL     1       7.103   1.139   0.850  1.00  0.00           C  
HETATM   12  C9  UNL     1       8.373   0.474   1.332  1.00  0.00           C  
HETATM   13  O4  UNL     1       8.004  -0.466   2.316  1.00  0.00           O  
HETATM   14  C10 UNL     1       7.516   2.179  -0.190  1.00  0.00           C  
HETATM   15  O5  UNL     1       8.691   1.811  -0.832  1.00  0.00           O  
HETATM   16  C11 UNL     1       6.361   2.275  -1.165  1.00  0.00           C  
HETATM   17  O6  UNL     1       6.346   3.491  -1.814  1.00  0.00           O  
HETATM   18  C12 UNL     1       5.086   2.149  -0.364  1.00  0.00           C  
HETATM   19  O7  UNL     1       5.023   3.199   0.546  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.378  -0.439  -1.697  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.432   0.654  -1.350  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.871   0.057  -0.844  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.390  -0.781  -1.976  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.511  -0.771   0.363  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.174  -0.699   1.503  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.341   0.202   1.723  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.928   0.431   0.350  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.264   1.092   0.370  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.268   2.373   1.217  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.180   0.141   1.150  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.635   0.353   0.826  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.976   0.211  -0.617  1.00  0.00           C  
HETATM   33  O8  UNL     1      -8.025   1.093  -0.916  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.792   0.411  -1.542  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.345  -0.909  -2.008  1.00  0.00           C  
HETATM   36  C28 UNL     1      -6.378   1.127  -2.775  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.768   1.359  -0.993  1.00  0.00           C  
HETATM   38  C30 UNL     1      -3.744   1.634  -2.042  1.00  0.00           C  
HETATM   39  C31 UNL     1      -2.379   1.925  -1.567  1.00  0.00           C  
HETATM   40  C32 UNL     1      -1.855   1.120  -0.440  1.00  0.00           C  
HETATM   41  C33 UNL     1      -1.049   2.099   0.438  1.00  0.00           C  
HETATM   42  C34 UNL     1       0.635  -1.705   0.217  1.00  0.00           C  
HETATM   43  C35 UNL     1       0.859  -2.586   1.413  1.00  0.00           C  
HETATM   44  C36 UNL     1      -0.273  -3.572   1.581  1.00  0.00           C  
HETATM   45  O9  UNL     1       1.154  -1.891   2.587  1.00  0.00           O  
HETATM   46  H1  UNL     1       2.850  -5.187   2.293  1.00  0.00           H  
HETATM   47  H2  UNL     1       1.161  -4.853   2.669  1.00  0.00           H  
HETATM   48  H3  UNL     1       1.676  -5.613   1.066  1.00  0.00           H  
HETATM   49  H4  UNL     1       2.968  -3.085   1.825  1.00  0.00           H  
HETATM   50  H5  UNL     1       1.750  -4.428  -0.676  1.00  0.00           H  
HETATM   51  H6  UNL     1       3.442  -4.201  -0.210  1.00  0.00           H  
HETATM   52  H7  UNL     1       2.055  -2.668  -2.060  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.566  -2.190  -1.276  1.00  0.00           H  
HETATM   54  H9  UNL     1       4.654   0.949   1.348  1.00  0.00           H  
HETATM   55  H10 UNL     1       6.611   1.692   1.675  1.00  0.00           H  
HETATM   56  H11 UNL     1       9.024   1.221   1.826  1.00  0.00           H  
HETATM   57  H12 UNL     1       8.902   0.024   0.491  1.00  0.00           H  
HETATM   58  H13 UNL     1       7.354  -0.012   2.916  1.00  0.00           H  
HETATM   59  H14 UNL     1       7.654   3.171   0.250  1.00  0.00           H  
HETATM   60  H15 UNL     1       9.488   2.067  -0.315  1.00  0.00           H  
HETATM   61  H16 UNL     1       6.462   1.486  -1.923  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.155   3.652  -2.357  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.244   2.310  -1.091  1.00  0.00           H  
HETATM   64  H19 UNL     1       5.043   4.055   0.085  1.00  0.00           H  
HETATM   65  H20 UNL     1       2.318   0.067  -2.079  1.00  0.00           H  
HETATM   66  H21 UNL     1       0.981  -1.060  -2.503  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.285   1.265  -2.267  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.794   1.345  -0.578  1.00  0.00           H  
HETATM   69  H24 UNL     1      -1.272  -0.201  -2.915  1.00  0.00           H  
HETATM   70  H25 UNL     1      -0.879  -1.734  -2.108  1.00  0.00           H  
HETATM   71  H26 UNL     1      -2.463  -1.024  -1.898  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.924  -1.297   2.368  1.00  0.00           H  
HETATM   73  H28 UNL     1      -2.061   1.124   2.243  1.00  0.00           H  
HETATM   74  H29 UNL     1      -3.131  -0.282   2.331  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.123  -0.599  -0.020  1.00  0.00           H  
HETATM   76  H31 UNL     1      -4.004   3.259   0.626  1.00  0.00           H  
HETATM   77  H32 UNL     1      -3.766   2.248   2.173  1.00  0.00           H  
HETATM   78  H33 UNL     1      -5.360   2.529   1.472  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.887  -0.907   1.041  1.00  0.00           H  
HETATM   80  H35 UNL     1      -5.088   0.355   2.257  1.00  0.00           H  
HETATM   81  H36 UNL     1      -6.979   1.347   1.181  1.00  0.00           H  
HETATM   82  H37 UNL     1      -7.194  -0.382   1.453  1.00  0.00           H  
HETATM   83  H38 UNL     1      -7.422  -0.815  -0.777  1.00  0.00           H  
HETATM   84  H39 UNL     1      -8.524   1.363  -0.115  1.00  0.00           H  
HETATM   85  H40 UNL     1      -6.279  -1.455  -2.348  1.00  0.00           H  
HETATM   86  H41 UNL     1      -4.690  -0.942  -2.893  1.00  0.00           H  
HETATM   87  H42 UNL     1      -4.915  -1.593  -1.249  1.00  0.00           H  
HETATM   88  H43 UNL     1      -5.627   1.025  -3.598  1.00  0.00           H  
HETATM   89  H44 UNL     1      -6.484   2.207  -2.587  1.00  0.00           H  
HETATM   90  H45 UNL     1      -7.307   0.640  -3.113  1.00  0.00           H  
HETATM   91  H46 UNL     1      -5.367   2.328  -0.905  1.00  0.00           H  
HETATM   92  H47 UNL     1      -4.057   2.509  -2.695  1.00  0.00           H  
HETATM   93  H48 UNL     1      -3.677   0.811  -2.812  1.00  0.00           H  
HETATM   94  H49 UNL     1      -1.677   1.778  -2.441  1.00  0.00           H  
HETATM   95  H50 UNL     1      -2.314   3.040  -1.380  1.00  0.00           H  
HETATM   96  H51 UNL     1      -0.350   1.572   1.083  1.00  0.00           H  
HETATM   97  H52 UNL     1      -1.712   2.740   1.052  1.00  0.00           H  
HETATM   98  H53 UNL     1      -0.545   2.840  -0.256  1.00  0.00           H  
HETATM   99  H54 UNL     1       0.178  -2.456  -0.527  1.00  0.00           H  
HETATM  100  H55 UNL     1      -1.212  -3.247   1.082  1.00  0.00           H  
HETATM  101  H56 UNL     1      -0.547  -3.750   2.637  1.00  0.00           H  
HETATM  102  H57 UNL     1       0.004  -4.493   1.028  1.00  0.00           H  
HETATM  103  H58 UNL     1       0.945  -2.409   3.379  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   43   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   20   42
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   54
CONECT   10   11
CONECT   11   12   14   55
CONECT   12   13   56   57
CONECT   13   58
CONECT   14   15   16   59
CONECT   15   60
CONECT   16   17   18   61
CONECT   17   62
CONECT   18   19   63
CONECT   19   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   24   40
CONECT   23   69   70   71
CONECT   24   25   25   42
CONECT   25   26   72
CONECT   26   27   73   74
CONECT   27   28   40   75
CONECT   28   29   30   37
CONECT   29   76   77   78
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33   34   83
CONECT   33   84
CONECT   34   35   36   37
CONECT   35   85   86   87
CONECT   36   88   89   90
CONECT   37   38   91
CONECT   38   39   92   93
CONECT   39   40   94   95
CONECT   40   41
CONECT   41   96   97   98
CONECT   42   43   99
CONECT   43   44   45
CONECT   44  100  101  102
CONECT   45  103
END
Download

SMILES for HMDB0038452 (28-Glucosylpomolate)

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O
Download

INCHI for HMDB0038452 (28-Glucosylpomolate)

InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
28-Glucosylpomolic acidGenerator
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidGenerator
Chemical FormulaC36H58O9
Average Molecular Weight634.8403
Monoisotopic Molecular Weight634.408083454
IUPAC Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number83725-24-0
SMILES
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C36H58O9/c1-19-10-15-36(30(42)45-29-27(41)26(40)25(39)21(18-37)44-29)17-16-33(5)20(28(36)35(19,7)43)8-9-23-32(4)13-12-24(38)31(2,3)22(32)11-14-34(23,33)6/h8,19,21-29,37-41,43H,9-18H2,1-7H3
InChI KeyRRIMLWHUVCZACL-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
  • Hexose monosaccharide
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Tertiary alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Acetal
  • Polyol
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Point279 - 280 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP4.05ALOGPS
logP3.08ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.19ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.91 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity167.73 m³·mol⁻¹ChemAxon
Polarizability70.88 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+244.23431661259
DarkChem[M-H]-231.24531661259
DeepCCS[M-2H]-281.92230932474
DeepCCS[M+Na]+257.03830932474
AllCCS[M+H]+247.732859911
AllCCS[M+H-H2O]+247.032859911
AllCCS[M+NH4]+248.432859911
AllCCS[M+Na]+248.632859911
AllCCS[M-H]-223.132859911
AllCCS[M+Na-2H]-227.232859911
AllCCS[M+HCOO]-231.732859911

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, 2022.8.21 minutes32390414
Predicted by Siyang on May 30, 202215.6298 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.7 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid88.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3295.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid151.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid232.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid166.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid298.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid680.4 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 Acid793.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)156.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1221.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid624.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1756.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid469.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid511.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate198.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA228.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
28-GlucosylpomolateCC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O3038.5Standard polar33892256
28-GlucosylpomolateCC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O4463.1Standard non polar33892256
28-GlucosylpomolateCC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1(C)O)C(=O)OC1OC(CO)C(O)C(O)C1O5213.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
28-Glucosylpomolate,1TMS,isomer #1CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O5051.3Semi standard non polar33892256
28-Glucosylpomolate,1TMS,isomer #2CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C5033.5Semi standard non polar33892256
28-Glucosylpomolate,1TMS,isomer #3CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5067.8Semi standard non polar33892256
28-Glucosylpomolate,1TMS,isomer #4CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5069.7Semi standard non polar33892256
28-Glucosylpomolate,1TMS,isomer #5CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5085.2Semi standard non polar33892256
28-Glucosylpomolate,1TMS,isomer #6CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5062.3Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #1CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4995.3Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #10CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5022.4Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #11CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5041.3Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #12CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5022.8Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #13CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5040.3Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #14CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5025.8Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #15CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5048.5Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #2CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4990.2Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #3CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4992.2Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #4CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4978.3Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #5CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4940.9Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #6CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4978.7Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #7CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4968.5Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #8CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4965.6Semi standard non polar33892256
28-Glucosylpomolate,2TMS,isomer #9CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4962.0Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #1CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4927.1Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #10CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4857.1Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #11CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4912.8Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #12CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4917.9Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #13CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4916.9Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #14CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4920.8Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #15CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4912.1Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #16CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4928.9Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #17CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5020.9Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #18CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5006.1Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #19CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5015.8Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #2CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4932.1Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #20CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5003.8Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #3CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4931.8Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #4CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4880.0Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #5CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4933.1Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #6CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4925.3Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #7CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4865.5Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #8CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O4940.8Semi standard non polar33892256
28-Glucosylpomolate,3TMS,isomer #9CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C4852.4Semi standard non polar33892256
28-Glucosylpomolate,1TBDMS,isomer #1CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O5249.9Semi standard non polar33892256
28-Glucosylpomolate,1TBDMS,isomer #2CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C5247.3Semi standard non polar33892256
28-Glucosylpomolate,1TBDMS,isomer #3CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5265.9Semi standard non polar33892256
28-Glucosylpomolate,1TBDMS,isomer #4CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5284.9Semi standard non polar33892256
28-Glucosylpomolate,1TBDMS,isomer #5CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5293.9Semi standard non polar33892256
28-Glucosylpomolate,1TBDMS,isomer #6CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5276.2Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #1CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O5389.6Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #10CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5430.2Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #11CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5443.0Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #12CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5434.7Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #13CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5461.8Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #14CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5447.2Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #15CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O5466.9Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #2CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O5404.8Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #3CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O5401.2Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #4CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O5395.4Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #5CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C5331.7Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #6CC1CCC2(C(=O)OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C5361.4Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #7CC1CCC2(C(=O)OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C5378.2Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #8CC1CCC2(C(=O)OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C5363.4Semi standard non polar33892256
28-Glucosylpomolate,2TBDMS,isomer #9CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O[Si](C)(C)C(C)(C)C5373.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Glucosylpomolate GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 10V, Positive-QTOFsplash10-0aor-0200914000-3230e27e7c5371df707b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 20V, Positive-QTOFsplash10-0a4i-0200911000-d73f065bfc2aaf78cb652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 40V, Positive-QTOFsplash10-0a4i-2402902000-e85f85f3f86b25baa99c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 10V, Negative-QTOFsplash10-0ul0-1100915000-ee159a3f019fa92b19682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 20V, Negative-QTOFsplash10-0uk9-2300901000-8ca503bd1670593b94932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 40V, Negative-QTOFsplash10-00dl-7100900000-5424f55790ad6e9dec962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 10V, Negative-QTOFsplash10-001i-0000209000-adfc6ab503674dcd29472021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 20V, Negative-QTOFsplash10-001i-0100419000-2a259ad9611580ec4c822021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 40V, Negative-QTOFsplash10-05fr-2000900000-1ea3200849d1fb1325f92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 10V, Positive-QTOFsplash10-000i-0000519000-9fbba158021357f56abd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 20V, Positive-QTOFsplash10-00dr-0570915000-8550ac4623187979fe472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Glucosylpomolate 40V, Positive-QTOFsplash10-0a4i-8921530000-382ff3b407b8efb3b6b52021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB017811
KNApSAcK IDC00055653
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76155900
PDB IDNot Available
ChEBI ID176266
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.