Hmdb loader

Showing metabocard for Betavulgaroside VIII (HMDB0034816)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:44:34 UTC
Update Date2022-03-07 02:54:14 UTC
HMDB IDHMDB0034816
Secondary Accession Numbers
  • HMDB34816
Metabolite Identification
Common NameBetavulgaroside VIII
DescriptionBetavulgaroside VIII belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Betavulgaroside VIII.
Structure
Data?1563862620
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034816 (Betavulgaroside VIII)


  Mrv0541 05061308052D          

 66 72  0  0  0  0            999 V2000
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3184    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3184    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 14 13  1  0  0  0  0
 18  1  2  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 19  5  2  0  0  0  0
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 21 16  1  0  0  0  0
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 40  2  1  0  0  0  0
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 40 22  1  0  0  0  0
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 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034816 (Betavulgaroside VIII)

HMDB0034816
     RDKit          3D
Betavulgaroside VIII
134140  0  0  0  0  0  0  0  0999 V2000
   -7.1887    1.9707    2.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915    1.7718    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5614    2.7706    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991    2.6181   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687    1.1666   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433    0.4302   -0.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750   -0.4591   -1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5545    0.5435   -0.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5613   -0.2881   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1517   -0.9710   -0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7358   -0.0007    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9842   -0.4968    2.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8317   -1.5890    2.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0337    0.4298    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0254   -0.4056    0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9363    0.2379   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4067   -1.0127   -1.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5551    0.5209   -1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2460    1.8824   -1.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    1.0996   -1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900   -0.0191   -1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -0.7639   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999   -1.9876   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    0.1397    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.2496    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -0.4298    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.8474    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.0523    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.5075    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -0.1978    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -1.1889    1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.7998    0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -0.1607    0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6644   -1.2906    1.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616   -2.2069    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -3.4523    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -3.6263    0.8404 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936   -4.5429    0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336   -1.6728   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048   -2.1877   -1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -0.1550   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9552    1.0702   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758    2.4643   -1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9688    3.0395   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2726    2.9102    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4678    3.4381    1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3459    2.2495   -0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    0.6475   -2.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3005    1.0787   -3.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9886   -0.8175   -2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5579   -1.3667   -3.5627 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5516   -1.6559   -1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738    0.3488   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228    1.5609    0.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511    0.0559   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    1.4847   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -0.3030   -1.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -0.4117   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465   -0.3054   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -1.2631   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -1.3004    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -2.8327    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    0.9169    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668    0.5140    1.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1471    1.2403    3.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7846    2.8492    2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5001    3.7927    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5978    2.7219    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614    3.3082   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604    2.8174   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1341   -1.0435   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0818    0.8969    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9969   -0.7733    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4057    0.3674    2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8814   -1.8400    3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2431    1.4961    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6922   -0.4862   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6132    0.9904   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7038   -1.7224   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5136    0.1905   -3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5593    2.0606   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779    1.1259   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    2.1211   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    0.4272   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -0.7554   -2.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878   -2.7797    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -1.6853    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240   -2.4680   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    0.9286    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    0.2318    3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -1.2852    3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2828    2.0761   -3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6372   -2.6394   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
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 66134  1  0
M  END
Download

3D SDF for HMDB0034816 (Betavulgaroside VIII)


  Mrv0541 05061308052D          

 66 72  0  0  0  0            999 V2000
    1.3184   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3316    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 14 13  1  0  0  0  0
 18  1  2  0  0  0  0
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 18 15  1  0  0  0  0
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 21 16  1  0  0  0  0
 22  8  1  0  0  0  0
 23  6  1  0  0  0  0
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 25 17  1  0  0  0  0
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 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034816

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H68O20/c1-20-9-14-46(41(60)66-39-30(52)29(51)28(50)23(18-47)62-39)16-15-44(5)21(22(46)17-20)7-8-25-43(4)12-11-26(42(2,3)24(43)10-13-45(25,44)6)63-40-32(54)34(31(53)35(65-40)37(58)59)64-38(33(55)36(56)57)61-19-27(48)49/h7,22-26,28-35,38-40,47,50-55H,1,8-19H2,2-6H3,(H,48,49)(H,56,57)(H,58,59)

> <INCHI_KEY>
JFNPDXITRQKPBX-UHFFFAOYSA-N

> <FORMULA>
C46H68O20

> <MOLECULAR_WEIGHT>
941.0201

> <EXACT_MASS>
940.430394616

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
96.18539262147866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.6283612593333332

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1819260119488337

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6268296583760127

> <JCHEM_PKA_STRONGEST_BASIC>
-3.955188526754015

> <JCHEM_POLAR_SURFACE_AREA>
325.9600000000001

> <JCHEM_REFRACTIVITY>
222.37790000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034816 (Betavulgaroside VIII)

HMDB0034816
     RDKit          3D
Betavulgaroside VIII
134140  0  0  0  0  0  0  0  0999 V2000
   -7.1887    1.9707    2.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0034816 (Betavulgaroside VIII)

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       2.461  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.744   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.458   2.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.931  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.701   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.011  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.161   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.461   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.711  -5.898   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.691   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.781   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.941  -7.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.151   7.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.619   6.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.151   4.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.631  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.631  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.251  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.401  -1.897   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.091  -3.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.021  -1.897   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.321  -4.565   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.711  -3.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.691   4.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.091  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   3.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.011   2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001   8.772   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      21.711  -8.566   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      19.401  -7.232   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.619   8.772   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.159   6.105   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.619   3.437   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      19.401  -4.565   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      19.401   0.770   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      24.021  -4.565   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      23.251  -0.564   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      25.561  -1.897   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.781  -4.565   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.091  -5.898   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      20.941  -4.565   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.461   6.105   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.321   0.770   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      20.941  -1.897   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      16.321  -1.897   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.461   3.437   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       7.851   3.644   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.621   0.770   0.000  0.00  0.00           C+0
CONECT    1   18                                                            
CONECT    2   40                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5    6   19                                                       
CONECT    6    5   23                                                       
CONECT    7   12   18                                                       
CONECT    8   11   22                                                       
CONECT    9   10   24                                                       
CONECT   10    9   41                                                       
CONECT   11    8   43                                                       
CONECT   12    7   44                                                       
CONECT   13   14   42                                                       
CONECT   14   13   44                                                       
CONECT   15   18   20                                                       
CONECT   16   21   45                                                       
CONECT   17   25   59                                                       
CONECT   18    1    7   15                                                  
CONECT   19    5   20   42                                                  
CONECT   20   15   19   44                                                  
CONECT   21   16   26   60                                                  
CONECT   22    8   40   41                                                  
CONECT   23    6   41   43                                                  
CONECT   24    9   40   61                                                  
CONECT   25   17   46   47                                                  
CONECT   26   21   27   48                                                  
CONECT   27   26   28   49                                                  
CONECT   28   27   37   50                                                  
CONECT   29   32   33   51                                                  
CONECT   30   32   38   52                                                  
CONECT   31   34   36   53                                                  
CONECT   32   29   30   62                                                  
CONECT   33   29   35   63                                                  
CONECT   34   31   54   55                                                  
CONECT   35   33   56   57                                                  
CONECT   36   31   59   62                                                  
CONECT   37   28   60   64                                                  
CONECT   38   30   61   63                                                  
CONECT   39   44   58   64                                                  
CONECT   40    2    3   22   24                                             
CONECT   41    4   10   22   23                                             
CONECT   42   13   19   43   65                                             
CONECT   43   11   23   42   66                                             
CONECT   44   12   14   20   39                                             
CONECT   45   16                                                            
CONECT   46   25                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   34                                                            
CONECT   55   34                                                            
CONECT   56   35                                                            
CONECT   57   35                                                            
CONECT   58   39                                                            
CONECT   59   17   36                                                       
CONECT   60   21   37                                                       
CONECT   61   24   38                                                       
CONECT   62   32   36                                                       
CONECT   63   33   38                                                       
CONECT   64   37   39                                                       
CONECT   65   42                                                            
CONECT   66   43                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END
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3D PDB for HMDB0034816 (Betavulgaroside VIII)

COMPND    HMDB0034816
HETATM    1  C1  UNL     1      -7.189   1.971   2.883  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.491   1.772   1.753  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.561   2.771   0.664  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.599   2.618  -0.466  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.069   1.167  -0.528  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.243   0.430  -0.983  1.00  0.00           C  
HETATM    7  O1  UNL     1      -6.075  -0.459  -1.879  1.00  0.00           O  
HETATM    8  O2  UNL     1      -7.554   0.544  -0.585  1.00  0.00           O  
HETATM    9  C7  UNL     1      -8.561  -0.288  -1.145  1.00  0.00           C  
HETATM   10  O3  UNL     1      -9.152  -0.971  -0.091  1.00  0.00           O  
HETATM   11  C8  UNL     1      -9.736  -0.001   0.723  1.00  0.00           C  
HETATM   12  C9  UNL     1      -9.984  -0.497   2.110  1.00  0.00           C  
HETATM   13  O4  UNL     1     -10.832  -1.589   2.178  1.00  0.00           O  
HETATM   14  C10 UNL     1     -11.034   0.430   0.061  1.00  0.00           C  
HETATM   15  O5  UNL     1     -12.025  -0.406   0.543  1.00  0.00           O  
HETATM   16  C11 UNL     1     -10.936   0.238  -1.448  1.00  0.00           C  
HETATM   17  O6  UNL     1     -11.407  -1.013  -1.808  1.00  0.00           O  
HETATM   18  C12 UNL     1      -9.555   0.521  -1.950  1.00  0.00           C  
HETATM   19  O7  UNL     1      -9.246   1.882  -1.914  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.916   1.100  -1.478  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.990  -0.019  -1.419  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.756  -0.764  -0.117  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.700  -1.988  -0.236  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.273   0.140   0.921  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.566   0.250   2.040  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.314  -0.430   2.373  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.523  -0.847   1.163  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.656   0.052   0.933  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.354   1.508   0.995  1.00  0.00           C  
HETATM   30  C23 UNL     1       1.679  -0.198   2.068  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.746  -1.189   1.658  1.00  0.00           C  
HETATM   32  C25 UNL     1       3.601  -0.800   0.522  1.00  0.00           C  
HETATM   33  O8  UNL     1       4.729  -0.161   0.943  1.00  0.00           O  
HETATM   34  C26 UNL     1       5.917  -0.691   0.434  1.00  0.00           C  
HETATM   35  O9  UNL     1       6.664  -1.291   1.462  1.00  0.00           O  
HETATM   36  C27 UNL     1       7.562  -2.207   0.911  1.00  0.00           C  
HETATM   37  C28 UNL     1       6.839  -3.452   0.609  1.00  0.00           C  
HETATM   38  O10 UNL     1       5.609  -3.626   0.840  1.00  0.00           O  
HETATM   39  O11 UNL     1       7.494  -4.543   0.033  1.00  0.00           O  
HETATM   40  C29 UNL     1       8.134  -1.673  -0.399  1.00  0.00           C  
HETATM   41  O12 UNL     1       7.405  -2.188  -1.438  1.00  0.00           O  
HETATM   42  C30 UNL     1       8.182  -0.155  -0.347  1.00  0.00           C  
HETATM   43  O13 UNL     1       8.715   0.435  -1.465  1.00  0.00           O  
HETATM   44  C31 UNL     1       9.955   1.070  -1.264  1.00  0.00           C  
HETATM   45  O14 UNL     1       9.776   2.464  -1.358  1.00  0.00           O  
HETATM   46  C32 UNL     1       9.969   3.040  -0.135  1.00  0.00           C  
HETATM   47  C33 UNL     1      11.273   2.910   0.512  1.00  0.00           C  
HETATM   48  O15 UNL     1      11.468   3.438   1.664  1.00  0.00           O  
HETATM   49  O16 UNL     1      12.346   2.250  -0.024  1.00  0.00           O  
HETATM   50  C34 UNL     1      10.870   0.647  -2.362  1.00  0.00           C  
HETATM   51  O17 UNL     1      10.300   1.079  -3.612  1.00  0.00           O  
HETATM   52  C35 UNL     1      10.989  -0.817  -2.505  1.00  0.00           C  
HETATM   53  O18 UNL     1      10.558  -1.367  -3.563  1.00  0.00           O  
HETATM   54  O19 UNL     1      11.552  -1.656  -1.546  1.00  0.00           O  
HETATM   55  C36 UNL     1       6.774   0.349  -0.214  1.00  0.00           C  
HETATM   56  O20 UNL     1       6.723   1.561   0.498  1.00  0.00           O  
HETATM   57  C37 UNL     1       2.751   0.056  -0.464  1.00  0.00           C  
HETATM   58  C38 UNL     1       3.063   1.485  -0.237  1.00  0.00           C  
HETATM   59  C39 UNL     1       3.195  -0.303  -1.887  1.00  0.00           C  
HETATM   60  C40 UNL     1       1.373  -0.412  -0.277  1.00  0.00           C  
HETATM   61  C41 UNL     1       0.447  -0.305  -1.457  1.00  0.00           C  
HETATM   62  C42 UNL     1      -0.700  -1.263  -1.313  1.00  0.00           C  
HETATM   63  C43 UNL     1      -1.365  -1.300   0.024  1.00  0.00           C  
HETATM   64  C44 UNL     1      -1.514  -2.833   0.301  1.00  0.00           C  
HETATM   65  C45 UNL     1      -4.502   0.917   0.828  1.00  0.00           C  
HETATM   66  C46 UNL     1      -5.667   0.514   1.680  1.00  0.00           C  
HETATM   67  H1  UNL     1      -7.147   1.240   3.697  1.00  0.00           H  
HETATM   68  H2  UNL     1      -7.785   2.849   2.980  1.00  0.00           H  
HETATM   69  H3  UNL     1      -6.500   3.793   1.121  1.00  0.00           H  
HETATM   70  H4  UNL     1      -7.598   2.722   0.226  1.00  0.00           H  
HETATM   71  H5  UNL     1      -4.761   3.308  -0.338  1.00  0.00           H  
HETATM   72  H6  UNL     1      -6.060   2.817  -1.458  1.00  0.00           H  
HETATM   73  H7  UNL     1      -8.134  -1.044  -1.849  1.00  0.00           H  
HETATM   74  H8  UNL     1      -9.082   0.897   0.793  1.00  0.00           H  
HETATM   75  H9  UNL     1      -8.997  -0.773   2.577  1.00  0.00           H  
HETATM   76  H10 UNL     1     -10.406   0.367   2.703  1.00  0.00           H  
HETATM   77  H11 UNL     1     -10.881  -1.840   3.155  1.00  0.00           H  
HETATM   78  H12 UNL     1     -11.243   1.496   0.254  1.00  0.00           H  
HETATM   79  H13 UNL     1     -12.692  -0.486  -0.194  1.00  0.00           H  
HETATM   80  H14 UNL     1     -11.613   0.990  -1.908  1.00  0.00           H  
HETATM   81  H15 UNL     1     -10.704  -1.722  -1.768  1.00  0.00           H  
HETATM   82  H16 UNL     1      -9.514   0.190  -3.008  1.00  0.00           H  
HETATM   83  H17 UNL     1      -8.559   2.061  -2.627  1.00  0.00           H  
HETATM   84  H18 UNL     1      -4.378   1.126  -2.513  1.00  0.00           H  
HETATM   85  H19 UNL     1      -3.422   2.121  -1.422  1.00  0.00           H  
HETATM   86  H20 UNL     1      -2.014   0.427  -1.796  1.00  0.00           H  
HETATM   87  H21 UNL     1      -3.244  -0.755  -2.231  1.00  0.00           H  
HETATM   88  H22 UNL     1      -3.488  -2.780   0.497  1.00  0.00           H  
HETATM   89  H23 UNL     1      -4.733  -1.685   0.049  1.00  0.00           H  
HETATM   90  H24 UNL     1      -3.624  -2.468  -1.225  1.00  0.00           H  
HETATM   91  H25 UNL     1      -2.931   0.929   2.855  1.00  0.00           H  
HETATM   92  H26 UNL     1      -0.677   0.232   3.016  1.00  0.00           H  
HETATM   93  H27 UNL     1      -1.587  -1.285   3.049  1.00  0.00           H  
HETATM   94  H28 UNL     1       0.029  -1.770   1.551  1.00  0.00           H  
HETATM   95  H29 UNL     1       0.043   1.975   0.029  1.00  0.00           H  
HETATM   96  H30 UNL     1       1.152   2.088   1.505  1.00  0.00           H  
HETATM   97  H31 UNL     1      -0.564   1.684   1.636  1.00  0.00           H  
HETATM   98  H32 UNL     1       1.145  -0.733   2.912  1.00  0.00           H  
HETATM   99  H33 UNL     1       2.054   0.716   2.509  1.00  0.00           H  
HETATM  100  H34 UNL     1       2.294  -2.199   1.589  1.00  0.00           H  
HETATM  101  H35 UNL     1       3.407  -1.261   2.576  1.00  0.00           H  
HETATM  102  H36 UNL     1       3.905  -1.706  -0.078  1.00  0.00           H  
HETATM  103  H37 UNL     1       5.592  -1.463  -0.294  1.00  0.00           H  
HETATM  104  H38 UNL     1       8.373  -2.462   1.636  1.00  0.00           H  
HETATM  105  H39 UNL     1       8.180  -5.051   0.580  1.00  0.00           H  
HETATM  106  H40 UNL     1       9.159  -2.090  -0.443  1.00  0.00           H  
HETATM  107  H41 UNL     1       7.375  -1.587  -2.231  1.00  0.00           H  
HETATM  108  H42 UNL     1       8.779   0.064   0.575  1.00  0.00           H  
HETATM  109  H43 UNL     1      10.277   0.787  -0.268  1.00  0.00           H  
HETATM  110  H44 UNL     1       9.242   2.513   0.566  1.00  0.00           H  
HETATM  111  H45 UNL     1       9.588   4.099  -0.106  1.00  0.00           H  
HETATM  112  H46 UNL     1      12.551   1.310   0.289  1.00  0.00           H  
HETATM  113  H47 UNL     1      11.896   1.041  -2.292  1.00  0.00           H  
HETATM  114  H48 UNL     1      10.283   2.076  -3.597  1.00  0.00           H  
HETATM  115  H49 UNL     1      11.637  -2.639  -1.713  1.00  0.00           H  
HETATM  116  H50 UNL     1       6.362   0.621  -1.223  1.00  0.00           H  
HETATM  117  H51 UNL     1       6.568   1.430   1.469  1.00  0.00           H  
HETATM  118  H52 UNL     1       4.001   1.728  -0.827  1.00  0.00           H  
HETATM  119  H53 UNL     1       2.330   2.215  -0.587  1.00  0.00           H  
HETATM  120  H54 UNL     1       3.412   1.702   0.819  1.00  0.00           H  
HETATM  121  H55 UNL     1       2.794   0.487  -2.548  1.00  0.00           H  
HETATM  122  H56 UNL     1       4.299  -0.283  -2.001  1.00  0.00           H  
HETATM  123  H57 UNL     1       2.886  -1.330  -2.146  1.00  0.00           H  
HETATM  124  H58 UNL     1       1.452  -1.547  -0.138  1.00  0.00           H  
HETATM  125  H59 UNL     1       0.186   0.753  -1.564  1.00  0.00           H  
HETATM  126  H60 UNL     1       1.053  -0.542  -2.353  1.00  0.00           H  
HETATM  127  H61 UNL     1      -1.305  -1.228  -2.206  1.00  0.00           H  
HETATM  128  H62 UNL     1      -0.151  -2.279  -1.479  1.00  0.00           H  
HETATM  129  H63 UNL     1      -0.430  -3.251   0.279  1.00  0.00           H  
HETATM  130  H64 UNL     1      -1.793  -3.047   1.319  1.00  0.00           H  
HETATM  131  H65 UNL     1      -1.957  -3.375  -0.523  1.00  0.00           H  
HETATM  132  H66 UNL     1      -4.229   1.933   1.325  1.00  0.00           H  
HETATM  133  H67 UNL     1      -5.361   0.195   2.703  1.00  0.00           H  
HETATM  134  H68 UNL     1      -6.367  -0.206   1.217  1.00  0.00           H  
CONECT    1    2    2   67   68
CONECT    2    3   66
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   20   65
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   18   73
CONECT   10   11
CONECT   11   12   14   74
CONECT   12   13   75   76
CONECT   13   77
CONECT   14   15   16   78
CONECT   15   79
CONECT   16   17   18   80
CONECT   17   81
CONECT   18   19   82
CONECT   19   83
CONECT   20   21   84   85
CONECT   21   22   86   87
CONECT   22   23   24   63
CONECT   23   88   89   90
CONECT   24   25   25   65
CONECT   25   26   91
CONECT   26   27   92   93
CONECT   27   28   63   94
CONECT   28   29   30   60
CONECT   29   95   96   97
CONECT   30   31   98   99
CONECT   31   32  100  101
CONECT   32   33   57  102
CONECT   33   34
CONECT   34   35   55  103
CONECT   35   36
CONECT   36   37   40  104
CONECT   37   38   38   39
CONECT   39  105
CONECT   40   41   42  106
CONECT   41  107
CONECT   42   43   55  108
CONECT   43   44
CONECT   44   45   50  109
CONECT   45   46
CONECT   46   47  110  111
CONECT   47   48   48   49
CONECT   49  112
CONECT   50   51   52  113
CONECT   51  114
CONECT   52   53   53   54
CONECT   54  115
CONECT   55   56  116
CONECT   56  117
CONECT   57   58   59   60
CONECT   58  118  119  120
CONECT   59  121  122  123
CONECT   60   61  124
CONECT   61   62  125  126
CONECT   62   63  127  128
CONECT   63   64
CONECT   64  129  130  131
CONECT   65   66  132
CONECT   66  133  134
END
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SMILES for HMDB0034816 (Betavulgaroside VIII)

CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C1O)C(O)=O
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INCHI for HMDB0034816 (Betavulgaroside VIII)

InChI=1S/C46H68O20/c1-20-9-14-46(41(60)66-39-30(52)29(51)28(50)23(18-47)62-39)16-15-44(5)21(22(46)17-20)7-8-25-43(4)12-11-26(42(2,3)24(43)10-13-45(25,44)6)63-40-32(54)34(31(53)35(65-40)37(58)59)64-38(33(55)36(56)57)61-19-27(48)49/h7,22-26,28-35,38-40,47,50-55H,1,8-19H2,2-6H3,(H,48,49)(H,56,57)(H,58,59)
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Synonyms
ValueSource
6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC46H68O20
Average Molecular Weight941.0201
Monoisotopic Molecular Weight940.430394616
IUPAC Name6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Traditional Name6-{[4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
CAS Registry Number178535-52-9
SMILES
CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C1O)C(O)=O
InChI Identifier
InChI=1S/C46H68O20/c1-20-9-14-46(41(60)66-39-30(52)29(51)28(50)23(18-47)62-39)16-15-44(5)21(22(46)17-20)7-8-25-43(4)12-11-26(42(2,3)24(43)10-13-45(25,44)6)63-40-32(54)34(31(53)35(65-40)37(58)59)64-38(33(55)36(56)57)61-19-27(48)49/h7,22-26,28-35,38-40,47,50-55H,1,8-19H2,2-6H3,(H,48,49)(H,56,57)(H,58,59)
InChI KeyJFNPDXITRQKPBX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Diterpenoid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Tetracarboxylic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Pyran
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Acetal
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • 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 Point215 - 217 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.049 g/LALOGPS
logP2.06ALOGPS
logP1.63ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)2.63ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area325.96 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity222.38 m³·mol⁻¹ChemAxon
Polarizability96.19 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-317.7930932474
DeepCCS[M+Na]+291.85930932474
AllCCS[M+H]+290.532859911
AllCCS[M+H-H2O]+290.832859911
AllCCS[M+NH4]+290.232859911
AllCCS[M+Na]+290.132859911
AllCCS[M-H]-262.032859911
AllCCS[M+Na-2H]-268.032859911
AllCCS[M+HCOO]-274.632859911

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, 2022.5.87 minutes32390414
Predicted by Siyang on May 30, 202216.4188 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.02 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid148.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3360.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid153.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid198.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid249.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid514.4 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 Acid811.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)437.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1128.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid675.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1917.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid467.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid507.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate331.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA288.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water35.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 10V, Positive-QTOFsplash10-03dr-0200333904-f163d93b04108eae0b1b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 20V, Positive-QTOFsplash10-0gw0-0400859801-6c18c01983496ebf52af2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 40V, Positive-QTOFsplash10-00kr-3402947210-3abfffc59c4a8af11bb72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 10V, Negative-QTOFsplash10-00bj-2210112955-2cf3addaa63c25d9d03f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 20V, Negative-QTOFsplash10-0w90-3700227912-fd31e4f7c5b725c6e49b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 40V, Negative-QTOFsplash10-0ue9-9800417300-e89fd3fed25a8936b3a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 10V, Positive-QTOFsplash10-01r6-0100221908-b52c67d3031fb8d0b56d2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 20V, Positive-QTOFsplash10-006y-1900623427-54293351e7052bf5655c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 40V, Positive-QTOFsplash10-00di-2410920101-66fce60d953f37bccf542021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 10V, Negative-QTOFsplash10-002r-5400000229-0b59540d36fea6a955dc2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 20V, Negative-QTOFsplash10-06tr-9300000721-e78ecf977b81b5cce4922021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VIII 40V, Negative-QTOFsplash10-0adl-9000020100-87e694bcc965480f482b2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013374
KNApSAcK IDC00053929
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85229710
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1845771
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.