Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:02:41 UTC

Update Date

2022-03-07 02:56:59 UTC

HMDB ID

HMDB0041366

Secondary Accession Numbers

HMDB41366

Metabolite Identification

Common Name

24,25-Diacetylvulgaroside

Description

24,25-Diacetylvulgaroside belongs to the class of organic compounds known as cheilanthane sesterterpenoids. These are sesterterpnoids with a structure based on the cheilanthane backbone. Cheilanthane is a tricyclic compound consisting of a tetradecahydrophenanthrene ring system that carries two methyl groups at the 1-position, one methyl group at the 4a-,7-, and 8a-positions, as well as a 3-methylpentyl group at the 8-position. Based on a literature review a small amount of articles have been published on 24,25-Diacetylvulgaroside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061312372D          

 37 40  0  0  0  0            999 V2000
   -2.0065    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    2.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    3.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    1.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -2.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
 26 21  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 13  1  0  0  0  0
 29 16  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  2  0  0  0  0
 32 20  1  0  0  0  0
 33 24  2  0  0  0  0
 34 29  1  0  0  0  0
 35 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 37 25  1  0  0  0  0
M  END

HMDB0041366
     RDKit          3D
24,25-Diacetylvulgaroside
 81 84  0  0  0  0  0  0  0  0999 V2000
    1.0690    6.7720   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    5.4865   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    5.4266   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    4.3704   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    3.0863    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    2.0610    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    2.5716    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    1.9241   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.7905   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.4192   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.0104   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -0.5042   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -2.5348   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -3.1319   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -2.4811    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -1.2213    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707   -0.0865    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -1.5288    2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.8863    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    0.3890    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.1791    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -0.2616    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   -1.5624    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    0.6796    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    0.3500   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.8461   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -1.1147    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.6006   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.4886   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    0.3403   -2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    1.1740   -3.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197   -0.9017   -2.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -1.5848   -1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -1.7738   -0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9477   -3.0142    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422   -3.1460    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511   -4.0347   -0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    6.7142   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    7.6407   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    6.8893   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    2.8892   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    3.2660    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    3.5074    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    2.9000   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    2.0425   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.4919   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    1.2212   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -1.1809   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -1.3004   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -0.3777   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    0.3525   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -2.6558   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -3.0255   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -4.2055   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -3.3100   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825   -3.2561    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134   -2.2324   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048    0.9120    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378   -0.0360    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993   -0.2385   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252   -1.2144    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -2.6477    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -1.1228    3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -1.7043    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    1.2003    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    0.6082    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    0.9556    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.6808    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -2.2979    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -2.0950    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.2642    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.8461    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    1.1632   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.5733   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -1.8096   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -0.3132    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    1.3912   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -2.5434   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617   -2.7770    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -2.5189    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -4.2011    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 24  6  1  0
 33 28  1  0
 22 10  1  0
 19 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 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
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 33 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
M  END


  Mrv0541 05061312372D          

 37 40  0  0  0  0            999 V2000
   -2.0065    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    2.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    3.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    1.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -2.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
 26 21  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 13  1  0  0  0  0
 29 16  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  2  0  0  0  0
 31 18  2  0  0  0  0
 32 20  1  0  0  0  0
 33 24  2  0  0  0  0
 34 29  1  0  0  0  0
 35 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 37 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041366

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1(O)CCC2C(C)(CCC3C(C)(C)CCCC23C)C1CC(O)C1=CC(=O)OC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3

> <INCHI_KEY>
CQEKWFACITVTKT-UHFFFAOYSA-N

> <FORMULA>
C29H44O8

> <MOLECULAR_WEIGHT>
520.6549

> <EXACT_MASS>
520.303618384

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.15112851185809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-{2-[2-(acetyloxy)-5-oxo-2,5-dihydrofuran-3-yl]-2-hydroxyethyl}-2-hydroxy-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-2-yl)methyl acetate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.6688594569999986

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.720125120075181

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9014916737699776

> <JCHEM_PKA_STRONGEST_BASIC>
-3.064093788207952

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
135.47249999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-{2-[2-(acetyloxy)-5-oxo-2H-furan-3-yl]-2-hydroxyethyl}-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041366
     RDKit          3D
24,25-Diacetylvulgaroside
 81 84  0  0  0  0  0  0  0  0999 V2000
    1.0690    6.7720   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    5.4865   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    5.4266   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    4.3704   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    3.0863    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    2.0610    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    2.5716    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    1.9241   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.7905   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.4192   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.0104   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -0.5042   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -2.5348   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -3.1319   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -2.4811    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -1.2213    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707   -0.0865    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -1.5288    2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.8863    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    0.3890    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.1791    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -0.2616    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   -1.5624    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    0.6796    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    0.3500   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.8461   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -1.1147    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.6006   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.4886   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    0.3403   -2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    1.1740   -3.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197   -0.9017   -2.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -1.5848   -1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -1.7738   -0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9477   -3.0142    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422   -3.1460    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511   -4.0347   -0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    6.7142   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    7.6407   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    6.8893   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    2.8892   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    3.2660    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    3.5074    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    2.9000   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    2.0425   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.4919   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    1.2212   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -1.1809   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -1.3004   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -0.3777   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    0.3525   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -2.6558   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -3.0255   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -4.2055   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -3.3100   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825   -3.2561    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134   -2.2324   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048    0.9120    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378   -0.0360    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993   -0.2385   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252   -1.2144    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -2.6477    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -1.1228    3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -1.7043    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    1.2003    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    0.6082    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    0.9556    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.6808    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -2.2979    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -2.0950    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.2642    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.8461    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    1.1632   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.5733   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -1.8096   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -0.3132    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    1.3912   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -2.5434   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617   -2.7770    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -2.5189    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -4.2011    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 24  6  1  0
 33 28  1  0
 22 10  1  0
 19 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 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
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 33 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
M  END

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      -3.745   3.740   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.615  -1.423   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.171  -1.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.456  -2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.890  -4.638   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.386   1.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.298   4.266   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.585  -2.568   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.034  -5.668   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.048  -3.392   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.031   5.783   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -7.061  -4.032   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.516  -0.564   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.873  -7.200   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.386  -0.220   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.119   3.277   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.078  -2.248   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.368  -4.898   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   10   11                                                       
CONECT    8   12   21                                                       
CONECT    9   13   22                                                       
CONECT   10    7   26                                                       
CONECT   11    7   27                                                       
CONECT   12    8   28                                                       
CONECT   13    9   29                                                       
CONECT   14   19   24                                                       
CONECT   15   20   23                                                       
CONECT   16   29   35                                                       
CONECT   17    1   30   35                                                  
CONECT   18    2   31   36                                                  
CONECT   19   14   20   25                                                  
CONECT   20   15   19   32                                                  
CONECT   21    8   26   27                                                  
CONECT   22    9   27   28                                                  
CONECT   23   15   28   29                                                  
CONECT   24   14   33   37                                                  
CONECT   25   19   36   37                                                  
CONECT   26    3    4   10   21                                             
CONECT   27    5   11   21   22                                             
CONECT   28    6   12   22   23                                             
CONECT   29   13   16   23   34                                             
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   20                                                            
CONECT   33   24                                                            
CONECT   34   29                                                            
CONECT   35   16   17                                                       
CONECT   36   18   25                                                       
CONECT   37   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0041366
HETATM    1  C1  UNL     1       1.069   6.772  -0.733  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.717   5.487  -0.305  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.933   5.427  -0.036  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.940   4.370  -0.215  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.483   3.086   0.191  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.368   2.061   0.189  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.576   2.572   1.037  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.181   1.924  -1.174  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.087   0.790  -1.431  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.037  -0.419  -0.575  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.404  -1.010  -0.501  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.303  -0.504  -1.631  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.395  -2.535  -0.737  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.743  -3.132  -0.632  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.815  -2.481   0.118  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.519  -1.221   0.877  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.471  -0.086   0.547  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.823  -1.529   2.366  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.081  -0.886   0.826  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.647   0.389   1.455  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.214   0.179   1.863  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.301  -0.262   0.724  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.311  -1.562   1.229  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.869   0.680   0.618  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.990   0.350  -0.251  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.810  -0.846  -0.238  1.00  0.00           C  
HETATM   27  O4  UNL     1       3.529  -1.115   0.946  1.00  0.00           O  
HETATM   28  C24 UNL     1       3.955  -0.601  -1.224  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.110   0.489  -1.925  1.00  0.00           C  
HETATM   30  C26 UNL     1       5.324   0.340  -2.751  1.00  0.00           C  
HETATM   31  O5  UNL     1       5.799   1.174  -3.554  1.00  0.00           O  
HETATM   32  O6  UNL     1       5.820  -0.902  -2.452  1.00  0.00           O  
HETATM   33  C27 UNL     1       5.041  -1.585  -1.509  1.00  0.00           C  
HETATM   34  O7  UNL     1       5.785  -1.774  -0.316  1.00  0.00           O  
HETATM   35  C28 UNL     1       5.948  -3.014   0.256  1.00  0.00           C  
HETATM   36  C29 UNL     1       6.742  -3.146   1.513  1.00  0.00           C  
HETATM   37  O8  UNL     1       5.451  -4.035  -0.243  1.00  0.00           O  
HETATM   38  H1  UNL     1      -0.033   6.714  -0.556  1.00  0.00           H  
HETATM   39  H2  UNL     1       1.491   7.641  -0.198  1.00  0.00           H  
HETATM   40  H3  UNL     1       1.249   6.889  -1.818  1.00  0.00           H  
HETATM   41  H4  UNL     1       2.253   2.889  -0.580  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.959   3.266   1.139  1.00  0.00           H  
HETATM   43  H6  UNL     1      -0.486   3.507   1.272  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.771   2.900  -1.338  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.591   2.043  -1.986  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.883   0.492  -2.512  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.135   1.221  -1.477  1.00  0.00           H  
HETATM   48  H11 UNL     1      -0.413  -1.181  -1.143  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.042  -1.300  -1.937  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.715  -0.378  -2.571  1.00  0.00           H  
HETATM   51  H14 UNL     1      -3.912   0.352  -1.376  1.00  0.00           H  
HETATM   52  H15 UNL     1      -1.953  -2.656  -1.750  1.00  0.00           H  
HETATM   53  H16 UNL     1      -1.695  -3.025  -0.037  1.00  0.00           H  
HETATM   54  H17 UNL     1      -3.582  -4.206  -0.290  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.111  -3.310  -1.691  1.00  0.00           H  
HETATM   56  H19 UNL     1      -5.282  -3.256   0.805  1.00  0.00           H  
HETATM   57  H20 UNL     1      -5.713  -2.232  -0.531  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.005   0.912   0.662  1.00  0.00           H  
HETATM   59  H22 UNL     1      -6.338  -0.036   1.279  1.00  0.00           H  
HETATM   60  H23 UNL     1      -5.999  -0.239  -0.417  1.00  0.00           H  
HETATM   61  H24 UNL     1      -5.825  -1.214   2.651  1.00  0.00           H  
HETATM   62  H25 UNL     1      -4.796  -2.648   2.524  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.062  -1.123   3.028  1.00  0.00           H  
HETATM   64  H27 UNL     1      -2.631  -1.704   1.476  1.00  0.00           H  
HETATM   65  H28 UNL     1      -2.871   1.200   0.788  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.190   0.608   2.414  1.00  0.00           H  
HETATM   67  H30 UNL     1      -0.785   0.956   2.513  1.00  0.00           H  
HETATM   68  H31 UNL     1      -1.327  -0.681   2.625  1.00  0.00           H  
HETATM   69  H32 UNL     1       0.518  -2.298   0.472  1.00  0.00           H  
HETATM   70  H33 UNL     1      -0.383  -2.095   1.938  1.00  0.00           H  
HETATM   71  H34 UNL     1       1.117  -1.264   1.923  1.00  0.00           H  
HETATM   72  H35 UNL     1       1.233   0.846   1.667  1.00  0.00           H  
HETATM   73  H36 UNL     1       2.804   1.163  -0.087  1.00  0.00           H  
HETATM   74  H37 UNL     1       1.733   0.573  -1.337  1.00  0.00           H  
HETATM   75  H38 UNL     1       2.435  -1.810  -0.586  1.00  0.00           H  
HETATM   76  H39 UNL     1       4.069  -0.313   1.116  1.00  0.00           H  
HETATM   77  H40 UNL     1       3.521   1.391  -1.973  1.00  0.00           H  
HETATM   78  H41 UNL     1       4.651  -2.543  -1.860  1.00  0.00           H  
HETATM   79  H42 UNL     1       7.762  -2.777   1.274  1.00  0.00           H  
HETATM   80  H43 UNL     1       6.342  -2.519   2.327  1.00  0.00           H  
HETATM   81  H44 UNL     1       6.812  -4.201   1.832  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   41   42
CONECT    6    7    8   24
CONECT    7   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   22   48
CONECT   11   12   13   19
CONECT   12   49   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   18   19
CONECT   17   58   59   60
CONECT   18   61   62   63
CONECT   19   20   64
CONECT   20   21   65   66
CONECT   21   22   67   68
CONECT   22   23   24
CONECT   23   69   70   71
CONECT   24   25   72
CONECT   25   26   73   74
CONECT   26   27   28   75
CONECT   27   76
CONECT   28   29   29   33
CONECT   29   30   77
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   78
CONECT   34   35
CONECT   35   36   37   37
CONECT   36   79   80   81
END

HMDB0041366
     RDKit          3D
24,25-Diacetylvulgaroside
 81 84  0  0  0  0  0  0  0  0999 V2000
    1.0690    6.7720   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    5.4865   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9332    5.4266   -0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    4.3704   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825    3.0863    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    2.0610    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    2.5716    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    1.9241   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.7905   -1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.4192   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -1.0104   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -0.5042   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -2.5348   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -3.1319   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -2.4811    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -1.2213    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707   -0.0865    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -1.5288    2.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -0.8863    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470    0.3890    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.1791    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007   -0.2616    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110   -1.5624    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    0.6796    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904    0.3500   -0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -0.8461   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -1.1147    0.9459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.6006   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    0.4886   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    0.3403   -2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995    1.1740   -3.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197   -0.9017   -2.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -1.5848   -1.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -1.7738   -0.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9477   -3.0142    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422   -3.1460    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511   -4.0347   -0.2426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    6.7142   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    7.6407   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    6.8893   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    2.8892   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    3.2660    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862    3.5074    1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    2.9000   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    2.0425   -1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831    0.4919   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    1.2212   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -1.1809   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0420   -1.3004   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146   -0.3777   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121    0.3525   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -2.6558   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -3.0255   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818   -4.2055   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -3.3100   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825   -3.2561    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134   -2.2324   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048    0.9120    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3378   -0.0360    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9993   -0.2385   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8252   -1.2144    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -2.6477    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621   -1.1228    3.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -1.7043    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709    1.2003    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    0.6082    2.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    0.9556    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.6808    2.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -2.2979    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -2.0950    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.2642    1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    0.8461    1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    1.1632   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.5733   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353   -1.8096   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -0.3132    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    1.3912   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -2.5434   -1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617   -2.7770    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422   -2.5189    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -4.2011    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 24  6  1  0
 33 28  1  0
 22 10  1  0
 19 11  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 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
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 29 77  1  0
 33 78  1  0
 36 79  1  0
 36 80  1  0
 36 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1-{2-[2-(acetyloxy)-5-oxo-2,5-dihydrofuran-3-yl]-2-hydroxyethyl}-2-hydroxy-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-2-yl)methyl acetic acid	HMDB

Chemical Formula

C₂₉H₄₄O₈

Average Molecular Weight

520.6549

Monoisotopic Molecular Weight

520.303618384

IUPAC Name

(1-{2-[2-(acetyloxy)-5-oxo-2,5-dihydrofuran-3-yl]-2-hydroxyethyl}-2-hydroxy-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-2-yl)methyl acetate

Traditional Name

(1-{2-[2-(acetyloxy)-5-oxo-2H-furan-3-yl]-2-hydroxyethyl}-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-2-yl)methyl acetate

CAS Registry Number

172616-87-4

SMILES

CC(=O)OCC1(O)CCC2C(C)(CCC3C(C)(C)CCCC23C)C1CC(O)C1=CC(=O)OC1OC(C)=O

InChI Identifier

InChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3

InChI Key

CQEKWFACITVTKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cheilanthane sesterterpenoids. These are sesterterpnoids with a structure based on the cheilanthane backbone. Cheilanthane is a tricyclic compound consisting of a tetradecahydrophenanthrene ring system that carries two methyl groups at the 1-position, one methyl group at the 4a-,7-, and 8a-positions, as well as a 3-methylpentyl group at the 8-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Cheilanthane sesterterpenoids

Alternative Parents

Substituents

Cheilanthane sesterterpenoid
13-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Steroid
Hydrophenanthrene
Phenanthrene
Tricarboxylic acid or derivatives
Acylal
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041366)
Cell membrane (HMDB: HMDB0041366)

Cellular substructure

Extracellular (HMDB: HMDB0041366)
Membrane (HMDB: HMDB0041366)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041366)

Source

Endogenous

Endogenous (HMDB: HMDB0041366)

Plant

Plant (HMDB: HMDB0041366)

Animal

Animal (HMDB: HMDB0041366)

Exogenous

Food

Food (HMDB: HMDB0041366)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041366)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041366)

Cellular process

Cell signaling (HMDB: HMDB0041366)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041366)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041366)

Nutrient

Nutrient (HMDB: HMDB0041366)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041366)

Emulsifier (HMDB: HMDB0041366)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	3.41	ALOGPS
logP	3.67	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.47 m³·mol⁻¹	ChemAxon
Polarizability	57.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.632	31661259
DarkChem	[M-H]-	216.672	31661259
DeepCCS	[M-2H]-	248.513	30932474
DeepCCS	[M+Na]+	223.817	30932474
AllCCS	[M+H]+	219.6	32859911
AllCCS	[M+H-H2O]+	218.1	32859911
AllCCS	[M+NH4]+	221.0	32859911
AllCCS	[M+Na]+	221.4	32859911
AllCCS	[M-H]-	220.2	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	225.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24,25-Diacetylvulgaroside	CC(=O)OCC1(O)CCC2C(C)(CCC3C(C)(C)CCCC23C)C1CC(O)C1=CC(=O)OC1OC(C)=O	3689.0	Standard polar	33892256
24,25-Diacetylvulgaroside	CC(=O)OCC1(O)CCC2C(C)(CCC3C(C)(C)CCCC23C)C1CC(O)C1=CC(=O)OC1OC(C)=O	3569.0	Standard non polar	33892256
24,25-Diacetylvulgaroside	CC(=O)OCC1(O)CCC2C(C)(CCC3C(C)(C)CCCC23C)C1CC(O)C1=CC(=O)OC1OC(C)=O	4108.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24,25-Diacetylvulgaroside,1TMS,isomer #1	CC(=O)OCC1(O[Si](C)(C)C)CCC2C3(C)CCCC(C)(C)C3CCC2(C)C1CC(O)C1=CC(=O)OC1OC(C)=O	3878.1	Semi standard non polar	33892256
24,25-Diacetylvulgaroside,1TMS,isomer #2	CC(=O)OCC1(O)CCC2C3(C)CCCC(C)(C)C3CCC2(C)C1CC(O[Si](C)(C)C)C1=CC(=O)OC1OC(C)=O	3885.7	Semi standard non polar	33892256
24,25-Diacetylvulgaroside,2TMS,isomer #1	CC(=O)OCC1(O[Si](C)(C)C)CCC2C3(C)CCCC(C)(C)C3CCC2(C)C1CC(O[Si](C)(C)C)C1=CC(=O)OC1OC(C)=O	3844.7	Semi standard non polar	33892256
24,25-Diacetylvulgaroside,1TBDMS,isomer #1	CC(=O)OCC1(O[Si](C)(C)C(C)(C)C)CCC2C3(C)CCCC(C)(C)C3CCC2(C)C1CC(O)C1=CC(=O)OC1OC(C)=O	4091.8	Semi standard non polar	33892256
24,25-Diacetylvulgaroside,1TBDMS,isomer #2	CC(=O)OCC1(O)CCC2C3(C)CCCC(C)(C)C3CCC2(C)C1CC(O[Si](C)(C)C(C)(C)C)C1=CC(=O)OC1OC(C)=O	4119.4	Semi standard non polar	33892256
24,25-Diacetylvulgaroside,2TBDMS,isomer #1	CC(=O)OCC1(O[Si](C)(C)C(C)(C)C)CCC2C3(C)CCCC(C)(C)C3CCC2(C)C1CC(O[Si](C)(C)C(C)(C)C)C1=CC(=O)OC1OC(C)=O	4290.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 24,25-Diacetylvulgaroside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-2225930000-38afdf530ec5da59bb34	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,25-Diacetylvulgaroside GC-MS (2 TMS) - 70eV, Positive	splash10-052e-2010039000-dedaac5b8d7aea4fd4e1	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 10V, Positive-QTOF	splash10-0itc-1000940000-48d7328bf43d6a3f6e3a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 20V, Positive-QTOF	splash10-03dl-0302910000-9e11295414c11f1d05bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 40V, Positive-QTOF	splash10-0006-4545910000-67bc3ed77dce981ce297	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 10V, Negative-QTOF	splash10-05ox-8200980000-dcde5b6ea0d8cfbc5926	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 20V, Negative-QTOF	splash10-0a4l-9300510000-06181be4568de7e11377	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 40V, Negative-QTOF	splash10-0a4l-9000300000-482bb7114ddbc2f8e5bf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 10V, Negative-QTOF	splash10-05q9-1000900000-15d51cda95d2359df4bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 20V, Negative-QTOF	splash10-0a4i-9000110000-f1dd59c17bea49e0e797	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 40V, Negative-QTOF	splash10-0a4l-9200000000-1476561a028b2d49c38e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 10V, Positive-QTOF	splash10-03mi-0000940000-8f44e584effc33e576fc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 20V, Positive-QTOF	splash10-00dl-3911540000-429b7eb4cba186b2d321	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25-Diacetylvulgaroside 40V, Positive-QTOF	splash10-008c-5923100000-c06e65e90caea8dad333	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021291

KNApSAcK ID

C00054368

Chemspider ID

35015160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85261348

PDB ID

Not Available

ChEBI ID

175926

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 24,25-Diacetylvulgaroside (HMDB0041366)

MOL for HMDB0041366 (24,25-Diacetylvulgaroside)

3D MOL for HMDB0041366 (24,25-Diacetylvulgaroside)

3D SDF for HMDB0041366 (24,25-Diacetylvulgaroside)

3D-SDF for HMDB0041366 (24,25-Diacetylvulgaroside)

PDB for HMDB0041366 (24,25-Diacetylvulgaroside)

3D PDB for HMDB0041366 (24,25-Diacetylvulgaroside)

SMILES for HMDB0041366 (24,25-Diacetylvulgaroside)

INCHI for HMDB0041366 (24,25-Diacetylvulgaroside)

Structure for HMDB0041366 (24,25-Diacetylvulgaroside)

3D Structure for HMDB0041366 (24,25-Diacetylvulgaroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra