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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:30 UTC

Update Date

2022-03-07 02:52:47 UTC

HMDB ID

HMDB0031025

Secondary Accession Numbers

HMDB31025

Metabolite Identification

Common Name

Betavulgaroside IV

Description

Betavulgaroside IV belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a significant number of articles have been published on Betavulgaroside IV.

Structure

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


  Mrv0541 05061305402D          

 56 61  0  0  0  0            999 V2000
   11.2228    3.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834    3.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965   -2.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -2.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3242   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6097    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952   -1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6097   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676    1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7531   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387    1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7505   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3242    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0387    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8953   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7531    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4663   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3242   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6097   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    1.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -0.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -1.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -2.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361   -2.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    1.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    1.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676   -0.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1821    0.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -0.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -1.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -1.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -0.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  8  2  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25 19  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 28  1  0  0  0  0
 34 27  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 14  1  0  0  0  0
 36 18  1  0  0  0  0
 37  3  1  0  0  0  0
 37  4  1  0  0  0  0
 37 22  1  0  0  0  0
 37 24  1  0  0  0  0
 38  5  1  0  0  0  0
 38 12  1  0  0  0  0
 38 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39  6  1  0  0  0  0
 39 15  1  0  0  0  0
 39 20  1  0  0  0  0
 40  7  1  0  0  0  0
 40 13  1  0  0  0  0
 40 23  1  0  0  0  0
 40 39  1  0  0  0  0
 41 16  1  0  0  0  0
 41 17  1  0  0  0  0
 41 21  1  0  0  0  0
 41 35  1  0  0  0  0
 42 25  2  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 31  2  0  0  0  0
 48 31  1  0  0  0  0
 49 32  2  0  0  0  0
 50 32  1  0  0  0  0
 51 35  2  0  0  0  0
 52 35  1  0  0  0  0
 53 19  1  0  0  0  0
 53 33  1  0  0  0  0
 54 24  1  0  0  0  0
 54 34  1  0  0  0  0
 55 29  1  0  0  0  0
 55 33  1  0  0  0  0
 56 30  1  0  0  0  0
 56 34  1  0  0  0  0
M  END

HMDB0031025
     RDKit          3D
Betavulgaroside IV
118123  0  0  0  0  0  0  0  0999 V2000
   -8.7525    1.1965    1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3501    0.9040    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0096    1.9685   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8426   -0.4932    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6119   -1.4035    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8206   -1.0302   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8727   -0.9831   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0483    0.0622   -2.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6787   -2.0728   -2.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -2.1103   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.9178   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -0.5180   -1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -0.1161   -3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    0.2587   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    0.7136    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    0.5631    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -0.4167   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.2943   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -1.5482   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    0.0514    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    0.3627    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    0.5742    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    1.2988    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.6349    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    1.4592   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599    2.2460    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    3.6118    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976    4.3708    1.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    4.0279    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    1.5917    1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    2.1133    2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065    0.0770    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057   -0.6744    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -1.5250    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292   -2.8206    2.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8135   -3.7922    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296   -3.7380    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789   -4.7261   -0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1328   -2.6468   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995   -1.2050    2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188    0.1462    2.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5808   -1.9709    2.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7391   -3.2055    2.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6849   -1.2953    1.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -0.0553    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.4492    2.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.3513   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    1.3492   -2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    2.8103   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.9573   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    1.1034   -2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    1.1226   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -0.3011   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -1.1974   -2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262    0.3268   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536    1.0050    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9940    0.7762    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7037    0.6625    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091    2.2873    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2327    2.4572   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7826    1.5860   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3991    2.8194    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3168   -0.5038   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5967   -0.8407    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043   -2.4317   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0286   -1.3146    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741   -2.9946   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293   -3.0336   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496   -2.5215   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.9977   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023   -2.7338   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    0.9259   -3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371   -0.8559   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -0.0796   -3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    1.2994    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    0.1105    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    1.5950    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -1.4612    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.9086    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -2.3944   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -1.5872   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.9304    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -0.7681    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    1.1876    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   -0.5319    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.3622   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -0.2334   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596    2.4180   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    4.7018    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    1.7642    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    2.2548    3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -0.1549    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241   -1.3534    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -4.7344    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8395   -4.1677    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719   -2.1923   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1987   -1.3551    3.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    0.4151    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6387   -1.4599    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.1181    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -0.2714    3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    1.2980   -2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    0.4782   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    2.2494   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    3.2795   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    3.4369   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56118  1  0
M  END


  Mrv0541 05061305402D          

 56 61  0  0  0  0            999 V2000
   11.2228    3.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834    3.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965   -2.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -2.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3242   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9453   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6097    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8952   -1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4676    1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4676    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1808   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7518   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8940   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8940   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7532    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    1.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -0.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -2.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4676   -0.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4650   -0.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -1.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -1.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229   -0.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  8  2  0  0  0  0
 21 18  1  0  0  0  0
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 22 10  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 25 19  1  0  0  0  0
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 36 14  1  0  0  0  0
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 37  3  1  0  0  0  0
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 39  6  1  0  0  0  0
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 39 20  1  0  0  0  0
 40  7  1  0  0  0  0
 40 13  1  0  0  0  0
 40 23  1  0  0  0  0
 40 39  1  0  0  0  0
 41 16  1  0  0  0  0
 41 17  1  0  0  0  0
 41 21  1  0  0  0  0
 41 35  1  0  0  0  0
 42 25  2  0  0  0  0
 43 25  1  0  0  0  0
 44 26  1  0  0  0  0
 45 27  1  0  0  0  0
 46 28  1  0  0  0  0
 47 31  2  0  0  0  0
 48 31  1  0  0  0  0
 49 32  2  0  0  0  0
 50 32  1  0  0  0  0
 51 35  2  0  0  0  0
 52 35  1  0  0  0  0
 53 19  1  0  0  0  0
 53 33  1  0  0  0  0
 54 24  1  0  0  0  0
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 55 29  1  0  0  0  0
 55 33  1  0  0  0  0
 56 30  1  0  0  0  0
 56 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031025

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O15/c1-36(2)14-16-41(35(51)52)17-15-39(6)20(21(41)18-36)8-9-23-38(5)12-11-24(37(3,4)22(38)10-13-40(23,39)7)54-34-27(45)29(26(44)30(56-34)32(49)50)55-33(28(46)31(47)48)53-19-25(42)43/h8,21-24,26-30,33-34,44-46H,9-19H2,1-7H3,(H,42,43)(H,47,48)(H,49,50)(H,51,52)

> <INCHI_KEY>
FHMLSFRFOXEUGU-UHFFFAOYSA-N

> <FORMULA>
C41H62O15

> <MOLECULAR_WEIGHT>
794.922

> <EXACT_MASS>
794.408871314

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
84.09680778658378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.544122283666667

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.173490120923176

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.623528221467047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.955188526754015

> <JCHEM_POLAR_SURFACE_AREA>
246.80999999999992

> <JCHEM_REFRACTIVITY>
194.6443000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031025
     RDKit          3D
Betavulgaroside IV
118123  0  0  0  0  0  0  0  0999 V2000
   -8.7525    1.1965    1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3501    0.9040    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0096    1.9685   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8426   -0.4932    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6119   -1.4035    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8206   -1.0302   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8727   -0.9831   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0483    0.0622   -2.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6787   -2.0728   -2.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -2.1103   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.9178   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -0.5180   -1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -0.1161   -3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    0.2587   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    0.7136    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    0.5631    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -0.4167   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.2943   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -1.5482   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    0.0514    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    0.3627    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    0.5742    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    1.2988    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.6349    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    1.4592   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599    2.2460    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    3.6118    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976    4.3708    1.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    4.0279    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    1.5917    1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    2.1133    2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065    0.0770    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057   -0.6744    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -1.5250    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292   -2.8206    2.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8135   -3.7922    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296   -3.7380    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789   -4.7261   -0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1328   -2.6468   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995   -1.2050    2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188    0.1462    2.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5808   -1.9709    2.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7391   -3.2055    2.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6849   -1.2953    1.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -0.0553    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.4492    2.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.3513   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    1.3492   -2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    2.8103   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.9573   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2271   -0.2334   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596    2.4180   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    4.7018    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    1.7642    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    2.2548    3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -0.1549    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241   -1.3534    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -4.7344    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8395   -4.1677    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719   -2.1923   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1987   -1.3551    3.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    0.4151    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6387   -1.4599    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.1181    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -0.2714    3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    1.2980   -2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    0.4782   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    2.2494   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    3.2795   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    3.4369   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    2.8925    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5986    2.0929    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      20.949   5.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.929   5.636   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.927  -4.423   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.947  -4.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.271   0.606   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.272  -1.704   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.565  -2.341   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.938   2.146   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.604   1.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.604  -3.244   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.603  -0.934   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.937  -0.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.938  -2.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.273   3.686   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.605  -0.934   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      23.273   2.146   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.939  -0.164   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.606   3.686   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.268  -0.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.272   1.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.606   2.146   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.271  -2.474   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.605  -0.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.603  -2.474   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.268   1.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.269  -0.934   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.602  -3.244   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.268  -3.244   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.269  -2.474   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.602  -0.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.268  -4.784   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.602   1.376   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.601  -2.474   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.936  -2.474   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.273   0.606   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.939   4.456   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.937  -3.244   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.271  -0.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.272  -0.164   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.938  -0.934   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.939   1.376   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.934   2.146   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.601   2.146   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.935  -0.164   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.602  -4.784   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.934  -2.474   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.601  -5.554   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.934  -5.554   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.936   2.146   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       7.269   2.146   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      23.273  -0.934   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      24.607   1.376   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       4.601  -0.934   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.270  -3.244   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.935  -3.244   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.936  -0.934   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8    9   20                                                       
CONECT    9    8   23                                                       
CONECT   10   13   22                                                       
CONECT   11   12   24                                                       
CONECT   12   11   38                                                       
CONECT   13   10   40                                                       
CONECT   14   16   36                                                       
CONECT   15   17   39                                                       
CONECT   16   14   41                                                       
CONECT   17   15   41                                                       
CONECT   18   21   36                                                       
CONECT   19   25   53                                                       
CONECT   20    8   21   39                                                  
CONECT   21   18   20   41                                                  
CONECT   22   10   37   38                                                  
CONECT   23    9   38   40                                                  
CONECT   24   11   37   54                                                  
CONECT   25   19   42   43                                                  
CONECT   26   29   30   44                                                  
CONECT   27   29   34   45                                                  
CONECT   28   31   33   46                                                  
CONECT   29   26   27   55                                                  
CONECT   30   26   32   56                                                  
CONECT   31   28   47   48                                                  
CONECT   32   30   49   50                                                  
CONECT   33   28   53   55                                                  
CONECT   34   27   54   56                                                  
CONECT   35   41   51   52                                                  
CONECT   36    1    2   14   18                                             
CONECT   37    3    4   22   24                                             
CONECT   38    5   12   22   23                                             
CONECT   39    6   15   20   40                                             
CONECT   40    7   13   23   39                                             
CONECT   41   16   17   21   35                                             
CONECT   42   25                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
CONECT   46   28                                                            
CONECT   47   31                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   32                                                            
CONECT   51   35                                                            
CONECT   52   35                                                            
CONECT   53   19   33                                                       
CONECT   54   24   34                                                       
CONECT   55   29   33                                                       
CONECT   56   30   34                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0031025
HETATM    1  C1  UNL     1      -8.753   1.197   1.882  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.350   0.904   0.427  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.010   1.968  -0.397  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.843  -0.493   0.137  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.612  -1.404   0.160  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.821  -1.030  -1.105  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.873  -0.983  -2.157  1.00  0.00           C  
HETATM    8  O1  UNL     1      -8.048   0.062  -2.816  1.00  0.00           O  
HETATM    9  O2  UNL     1      -8.679  -2.073  -2.439  1.00  0.00           O  
HETATM   10  C8  UNL     1      -5.891  -2.110  -1.440  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.423  -1.918  -1.285  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.020  -0.518  -1.676  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.617  -0.116  -3.013  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.770   0.259  -0.629  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.120   0.714   0.356  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.658   0.563   0.616  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.991  -0.417  -0.303  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.485  -0.294  -0.158  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.250  -1.548  -0.451  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.113   0.051   1.299  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.321   0.363   1.462  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.150   0.574   0.231  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.267   1.299   0.719  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.457   0.635   0.450  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.308   1.459  -0.197  1.00  0.00           O  
HETATM   26  C22 UNL     1       6.160   2.246   0.531  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.649   3.612   0.821  1.00  0.00           C  
HETATM   28  O5  UNL     1       6.398   4.371   1.482  1.00  0.00           O  
HETATM   29  O6  UNL     1       4.399   4.028   0.377  1.00  0.00           O  
HETATM   30  C24 UNL     1       6.717   1.592   1.782  1.00  0.00           C  
HETATM   31  O7  UNL     1       6.075   2.113   2.882  1.00  0.00           O  
HETATM   32  C25 UNL     1       6.507   0.077   1.656  1.00  0.00           C  
HETATM   33  O8  UNL     1       7.106  -0.674   2.600  1.00  0.00           O  
HETATM   34  C26 UNL     1       8.125  -1.525   2.095  1.00  0.00           C  
HETATM   35  O9  UNL     1       7.829  -2.821   2.336  1.00  0.00           O  
HETATM   36  C27 UNL     1       7.813  -3.792   1.418  1.00  0.00           C  
HETATM   37  C28 UNL     1       6.930  -3.738   0.261  1.00  0.00           C  
HETATM   38  O10 UNL     1       6.879  -4.726  -0.545  1.00  0.00           O  
HETATM   39  O11 UNL     1       6.133  -2.647  -0.006  1.00  0.00           O  
HETATM   40  C29 UNL     1       9.399  -1.205   2.906  1.00  0.00           C  
HETATM   41  O12 UNL     1       9.719   0.146   2.733  1.00  0.00           O  
HETATM   42  C30 UNL     1      10.581  -1.971   2.500  1.00  0.00           C  
HETATM   43  O13 UNL     1      10.739  -3.206   2.611  1.00  0.00           O  
HETATM   44  O14 UNL     1      11.685  -1.295   1.917  1.00  0.00           O  
HETATM   45  C31 UNL     1       4.990  -0.055   1.683  1.00  0.00           C  
HETATM   46  O15 UNL     1       4.434   0.449   2.852  1.00  0.00           O  
HETATM   47  C32 UNL     1       1.351   1.351  -0.782  1.00  0.00           C  
HETATM   48  C33 UNL     1       2.094   1.349  -2.110  1.00  0.00           C  
HETATM   49  C34 UNL     1       1.421   2.810  -0.301  1.00  0.00           C  
HETATM   50  C35 UNL     1      -0.065   0.957  -0.887  1.00  0.00           C  
HETATM   51  C36 UNL     1      -0.649   1.103  -2.240  1.00  0.00           C  
HETATM   52  C37 UNL     1      -2.170   1.123  -2.123  1.00  0.00           C  
HETATM   53  C38 UNL     1      -2.530  -0.301  -1.662  1.00  0.00           C  
HETATM   54  C39 UNL     1      -2.008  -1.197  -2.740  1.00  0.00           C  
HETATM   55  C40 UNL     1      -6.226   0.327  -0.820  1.00  0.00           C  
HETATM   56  C41 UNL     1      -6.854   1.005   0.389  1.00  0.00           C  
HETATM   57  H1  UNL     1      -7.994   0.776   2.538  1.00  0.00           H  
HETATM   58  H2  UNL     1      -9.704   0.663   2.084  1.00  0.00           H  
HETATM   59  H3  UNL     1      -8.909   2.287   2.022  1.00  0.00           H  
HETATM   60  H4  UNL     1      -8.233   2.457  -1.060  1.00  0.00           H  
HETATM   61  H5  UNL     1      -9.783   1.586  -1.082  1.00  0.00           H  
HETATM   62  H6  UNL     1      -9.399   2.819   0.210  1.00  0.00           H  
HETATM   63  H7  UNL     1      -9.317  -0.504  -0.841  1.00  0.00           H  
HETATM   64  H8  UNL     1      -9.597  -0.841   0.873  1.00  0.00           H  
HETATM   65  H9  UNL     1      -8.004  -2.432  -0.024  1.00  0.00           H  
HETATM   66  H10 UNL     1      -7.029  -1.315   1.070  1.00  0.00           H  
HETATM   67  H11 UNL     1      -8.474  -2.995  -2.042  1.00  0.00           H  
HETATM   68  H12 UNL     1      -6.129  -3.034  -0.822  1.00  0.00           H  
HETATM   69  H13 UNL     1      -6.050  -2.521  -2.492  1.00  0.00           H  
HETATM   70  H14 UNL     1      -4.225  -1.998  -0.166  1.00  0.00           H  
HETATM   71  H15 UNL     1      -3.902  -2.734  -1.758  1.00  0.00           H  
HETATM   72  H16 UNL     1      -4.991   0.926  -3.037  1.00  0.00           H  
HETATM   73  H17 UNL     1      -5.337  -0.856  -3.413  1.00  0.00           H  
HETATM   74  H18 UNL     1      -3.825  -0.080  -3.828  1.00  0.00           H  
HETATM   75  H19 UNL     1      -4.626   1.299   1.144  1.00  0.00           H  
HETATM   76  H20 UNL     1      -2.620   0.111   1.649  1.00  0.00           H  
HETATM   77  H21 UNL     1      -2.288   1.595   0.592  1.00  0.00           H  
HETATM   78  H22 UNL     1      -2.227  -1.461   0.061  1.00  0.00           H  
HETATM   79  H23 UNL     1       0.909  -1.909   0.409  1.00  0.00           H  
HETATM   80  H24 UNL     1      -0.514  -2.394  -0.440  1.00  0.00           H  
HETATM   81  H25 UNL     1       0.899  -1.587  -1.311  1.00  0.00           H  
HETATM   82  H26 UNL     1      -0.679   0.930   1.657  1.00  0.00           H  
HETATM   83  H27 UNL     1      -0.387  -0.768   1.994  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.513   1.188   2.194  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.806  -0.532   1.977  1.00  0.00           H  
HETATM   86  H30 UNL     1       2.565  -0.362  -0.215  1.00  0.00           H  
HETATM   87  H31 UNL     1       4.227  -0.233  -0.239  1.00  0.00           H  
HETATM   88  H32 UNL     1       7.060   2.418  -0.139  1.00  0.00           H  
HETATM   89  H33 UNL     1       3.889   4.702   0.935  1.00  0.00           H  
HETATM   90  H34 UNL     1       7.793   1.764   1.869  1.00  0.00           H  
HETATM   91  H35 UNL     1       6.662   2.255   3.663  1.00  0.00           H  
HETATM   92  H36 UNL     1       6.855  -0.155   0.635  1.00  0.00           H  
HETATM   93  H37 UNL     1       8.324  -1.353   1.038  1.00  0.00           H  
HETATM   94  H38 UNL     1       7.438  -4.734   1.997  1.00  0.00           H  
HETATM   95  H39 UNL     1       8.839  -4.168   1.110  1.00  0.00           H  
HETATM   96  H40 UNL     1       6.272  -2.192  -0.926  1.00  0.00           H  
HETATM   97  H41 UNL     1       9.199  -1.355   3.988  1.00  0.00           H  
HETATM   98  H42 UNL     1      10.232   0.415   3.545  1.00  0.00           H  
HETATM   99  H43 UNL     1      12.639  -1.460   2.239  1.00  0.00           H  
HETATM  100  H44 UNL     1       4.738  -1.118   1.651  1.00  0.00           H  
HETATM  101  H45 UNL     1       4.444  -0.271   3.522  1.00  0.00           H  
HETATM  102  H46 UNL     1       1.441   1.298  -2.980  1.00  0.00           H  
HETATM  103  H47 UNL     1       2.792   0.478  -2.173  1.00  0.00           H  
HETATM  104  H48 UNL     1       2.728   2.249  -2.244  1.00  0.00           H  
HETATM  105  H49 UNL     1       0.394   3.279  -0.357  1.00  0.00           H  
HETATM  106  H50 UNL     1       2.062   3.437  -0.916  1.00  0.00           H  
HETATM  107  H51 UNL     1       1.714   2.893   0.742  1.00  0.00           H  
HETATM  108  H52 UNL     1      -0.618   1.769  -0.301  1.00  0.00           H  
HETATM  109  H53 UNL     1      -0.380   2.116  -2.612  1.00  0.00           H  
HETATM  110  H54 UNL     1      -0.371   0.370  -2.976  1.00  0.00           H  
HETATM  111  H55 UNL     1      -2.546   1.328  -3.142  1.00  0.00           H  
HETATM  112  H56 UNL     1      -2.433   1.887  -1.399  1.00  0.00           H  
HETATM  113  H57 UNL     1      -1.035  -1.634  -2.620  1.00  0.00           H  
HETATM  114  H58 UNL     1      -2.691  -2.016  -3.049  1.00  0.00           H  
HETATM  115  H59 UNL     1      -1.907  -0.614  -3.715  1.00  0.00           H  
HETATM  116  H60 UNL     1      -6.449   0.979  -1.674  1.00  0.00           H  
HETATM  117  H61 UNL     1      -6.473   0.609   1.355  1.00  0.00           H  
HETATM  118  H62 UNL     1      -6.599   2.093   0.294  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4   56
CONECT    3   60   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7   10   55
CONECT    7    8    8    9
CONECT    9   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   14   53
CONECT   13   72   73   74
CONECT   14   15   15   55
CONECT   15   16   75
CONECT   16   17   76   77
CONECT   17   18   53   78
CONECT   18   19   20   50
CONECT   19   79   80   81
CONECT   20   21   82   83
CONECT   21   22   84   85
CONECT   22   23   47   86
CONECT   23   24
CONECT   24   25   45   87
CONECT   25   26
CONECT   26   27   30   88
CONECT   27   28   28   29
CONECT   29   89
CONECT   30   31   32   90
CONECT   31   91
CONECT   32   33   45   92
CONECT   33   34
CONECT   34   35   40   93
CONECT   35   36
CONECT   36   37   94   95
CONECT   37   38   38   39
CONECT   39   96
CONECT   40   41   42   97
CONECT   41   98
CONECT   42   43   43   44
CONECT   44   99
CONECT   45   46  100
CONECT   46  101
CONECT   47   48   49   50
CONECT   48  102  103  104
CONECT   49  105  106  107
CONECT   50   51  108
CONECT   51   52  109  110
CONECT   52   53  111  112
CONECT   53   54
CONECT   54  113  114  115
CONECT   55   56  116
CONECT   56  117  118
END

HMDB0031025
     RDKit          3D
Betavulgaroside IV
118123  0  0  0  0  0  0  0  0999 V2000
   -8.7525    1.1965    1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3501    0.9040    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0096    1.9685   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8426   -0.4932    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6119   -1.4035    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8206   -1.0302   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8727   -0.9831   -2.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0483    0.0622   -2.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6787   -2.0728   -2.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906   -2.1103   -1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4232   -1.9178   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0204   -0.5180   -1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -0.1161   -3.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7696    0.2587   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    0.7136    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585    0.5631    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -0.4167   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.2943   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -1.5482   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    0.0514    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    0.3627    1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    0.5742    0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    1.2988    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4574    0.6349    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077    1.4592   -0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599    2.2460    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    3.6118    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976    4.3708    1.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993    4.0279    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    1.5917    1.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    2.1133    2.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065    0.0770    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057   -0.6744    2.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -1.5250    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8292   -2.8206    2.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8135   -3.7922    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296   -3.7380    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789   -4.7261   -0.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1328   -2.6468   -0.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995   -1.2050    2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7188    0.1462    2.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5808   -1.9709    2.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7391   -3.2055    2.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6849   -1.2953    1.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -0.0553    1.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.4492    2.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    1.3513   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    1.3492   -2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    2.8103   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653    0.9573   -0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    1.1034   -2.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697    1.1226   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -0.3011   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -1.1974   -2.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2262    0.3268   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8536    1.0050    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9940    0.7762    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7037    0.6625    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091    2.2873    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2327    2.4572   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7826    1.5860   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3991    2.8194    0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3168   -0.5038   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5967   -0.8407    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043   -2.4317   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0286   -1.3146    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4741   -2.9946   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1293   -3.0336   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0496   -2.5215   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.9977   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023   -2.7338   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912    0.9259   -3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3371   -0.8559   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -0.0796   -3.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6264    1.2994    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    0.1105    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    1.5950    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -1.4612    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -1.9086    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -2.3944   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -1.5872   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    0.9304    1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -0.7681    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128    1.1876    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   -0.5319    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.3622   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -0.2334   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0596    2.4180   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    4.7018    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7934    1.7642    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    2.2548    3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -0.1549    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241   -1.3534    1.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380   -4.7344    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8395   -4.1677    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719   -2.1923   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1987   -1.3551    3.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316    0.4151    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6387   -1.4599    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -1.1181    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -0.2714    3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    1.2980   -2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7925    0.4782   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    2.2494   -2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940    3.2795   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    3.4369   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    2.8925    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176    1.7689   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    2.1161   -2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.3696   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    1.3284   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4332    1.8866   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -1.6340   -2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -2.0163   -3.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -0.6138   -3.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4489    0.9787   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4728    0.6087    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5986    2.0929    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 56118  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylate	HMDB

Chemical Formula

C₄₁H₆₂O₁₅

Average Molecular Weight

794.922

Monoisotopic Molecular Weight

794.408871314

IUPAC Name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

Traditional Name

6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid

CAS Registry Number

168010-06-8

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C41H62O15/c1-36(2)14-16-41(35(51)52)17-15-39(6)20(21(41)18-36)8-9-23-38(5)12-11-24(37(3,4)22(38)10-13-40(23,39)7)54-34-27(45)29(26(44)30(56-34)32(49)50)55-33(28(46)31(47)48)53-19-25(42)43/h8,21-24,26-30,33-34,44-46H,9-19H2,1-7H3,(H,42,43)(H,47,48)(H,49,50)(H,51,52)

InChI Key

FHMLSFRFOXEUGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
Beta-hydroxy acid
Pyran
Oxane
Alpha-hydroxy acid
Hydroxy acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031025)
Cell membrane (HMDB: HMDB0031025)

Cellular substructure

Extracellular (HMDB: HMDB0031025)
Membrane (HMDB: HMDB0031025)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031025)

Source

Endogenous

Endogenous (HMDB: HMDB0031025)

Plant

Plant (HMDB: HMDB0031025)

Animal

Animal (HMDB: HMDB0031025)

Exogenous

Food

Food (HMDB: HMDB0031025)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031025)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031025)

Cellular process

Cell signaling (HMDB: HMDB0031025)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031025)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031025)

Nutrient

Nutrient (HMDB: HMDB0031025)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031025)

Emulsifier (HMDB: HMDB0031025)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	186 - 187 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0046 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.71	ALOGPS
logP	4.54	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.81 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	194.64 m³·mol⁻¹	ChemAxon
Polarizability	84.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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
DeepCCS	[M-2H]-	305.708	30932474
DeepCCS	[M+Na]+	279.731	30932474
AllCCS	[M+H]+	271.6	32859911
AllCCS	[M+H-H2O]+	271.5	32859911
AllCCS	[M+NH4]+	271.7	32859911
AllCCS	[M+Na]+	271.8	32859911
AllCCS	[M-H]-	241.9	32859911
AllCCS	[M+Na-2H]-	247.4	32859911
AllCCS	[M+HCOO]-	253.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Betavulgaroside IV	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	4482.8	Standard polar	33892256
Betavulgaroside IV	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5018.0	Standard non polar	33892256
Betavulgaroside IV	CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(O)=O	5898.8	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 - Betavulgaroside IV GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside IV GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside IV GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside IV GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside IV GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside IV GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betavulgaroside IV GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	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 - Betavulgaroside IV 10V, Positive-QTOF	splash10-0ar9-0000805900-f52d69ed047c78e8de4a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside IV 20V, Positive-QTOF	splash10-0a4i-2000903100-dfc4aa9dc580d4977d58	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside IV 40V, Positive-QTOF	splash10-0a4i-1202901000-656435d828fef21b6b97	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside IV 10V, Negative-QTOF	splash10-0564-1010301900-c2ff44ab8804e1cbb1ca	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside IV 20V, Negative-QTOF	splash10-0a4i-1200914500-96165179bbcc8f0cb9fd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside IV 40V, Negative-QTOF	splash10-0a4r-2200910000-9c91c8b5aa9e447d154b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside IV 10V, Negative-QTOF	splash10-002f-4100000900-ed63b09c74718c2827c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside IV 20V, Negative-QTOF	splash10-014i-9300044200-758a172b92bb5506d192	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside IV 40V, Negative-QTOF	splash10-05i3-9100011000-9a77cbdd107544489222	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside IV 10V, Positive-QTOF	splash10-0002-0001201900-ce65494ca8e0bd1242a6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside IV 20V, Positive-QTOF	splash10-000m-0654304900-86dfa2417197696c7d1b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betavulgaroside IV 40V, Positive-QTOF	splash10-074r-1721309300-421cbd5fb8395f33f840	2021-09-25	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

FDB003019

KNApSAcK ID

C00055341

Chemspider ID

26503860

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53463045

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824271

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.

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Showing metabocard for Betavulgaroside IV (HMDB0031025)

MOL for HMDB0031025 (Betavulgaroside IV)

3D MOL for HMDB0031025 (Betavulgaroside IV)

3D SDF for HMDB0031025 (Betavulgaroside IV)

3D-SDF for HMDB0031025 (Betavulgaroside IV)

PDB for HMDB0031025 (Betavulgaroside IV)

3D PDB for HMDB0031025 (Betavulgaroside IV)

SMILES for HMDB0031025 (Betavulgaroside IV)

INCHI for HMDB0031025 (Betavulgaroside IV)

Structure for HMDB0031025 (Betavulgaroside IV)

3D Structure for HMDB0031025 (Betavulgaroside IV)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes