Hmdb loader

Showing metabocard for Betavulgaroside VI (HMDB0033426)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:09:33 UTC
Update Date2022-03-07 02:53:42 UTC
HMDB IDHMDB0033426
Secondary Accession Numbers
  • HMDB33426
Metabolite Identification
Common NameBetavulgaroside VI
DescriptionBetavulgaroside VI belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Betavulgaroside VI.
Structure
Data?1563862404
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033426 (Betavulgaroside VI)


  Mrv0541 05061307072D          

 68 74  0  0  0  0            999 V2000
    8.9132    3.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9738    3.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    0.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4435    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3014   -1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263   -1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7290    1.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3014   -0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -0.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0159    1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5843    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5591   -1.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5869    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1579    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4435    3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1567   -1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3001    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4435    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5869   -1.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9085   -2.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    1.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    1.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7303   -0.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7303    1.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0132    1.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    1.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580    0.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    0.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7277   -1.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0133    0.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    1.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 21  7  2  0  0  0  0
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 23 18  1  0  0  0  0
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 43  3  1  0  0  0  0
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 67 40  1  0  0  0  0
 68 39  1  0  0  0  0
 68 41  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033426 (Betavulgaroside VI)

HMDB0033426
     RDKit          3D
Betavulgaroside VI
140146  0  0  0  0  0  0  0  0999 V2000
    5.0676    4.4790   -2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    3.2742   -2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500    3.8163   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    2.3629   -2.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    0.9701   -2.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.4875   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056    0.3826   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604    0.5992   -1.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134    0.0389    0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042   -0.0405    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5532   -1.3409    1.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9493   -1.4404    1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4053   -2.8463    1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9188   -3.2915    3.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632   -0.4843    2.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5104   -0.9829    3.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.8999    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2471    1.5971    3.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4937    0.8967    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    0.4374    3.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -0.9562   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -1.0444   -1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.6365   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -1.6557    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    0.7059   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.4557    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.8600    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    0.2202   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -0.3376    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.7581    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    0.8349    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513    0.3850    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -0.6954    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.2344   -0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7355   -1.4852   -0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969   -2.5776   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2252   -3.9848   -1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6912   -2.3794   -2.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9583   -2.2235    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855   -2.8735    1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1625   -0.7516    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2966   -0.3172    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2529    0.2422    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4660    1.5390    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1951    2.4742    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4123    3.8588    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7978    4.0336    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1984    4.9370    2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5897   -0.4793    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9677   -0.3192   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6186    0.1717    1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5248    0.1717    3.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7214    0.8047    1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9422    0.0624    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375    0.6743    1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -1.2431   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -2.6757   -1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -0.5236   -2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -0.8330   -3.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -1.4366   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -2.1848   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -2.1202   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.6894   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -0.2497   -2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    1.3455   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    2.6351   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    4.2000   -3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    5.2466   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    4.9237   -3.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    3.2208   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    4.9044   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    3.7577   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    2.6988   -4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    2.4030   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    0.3177   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    0.8293   -3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0913    0.1917    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3223   -1.1893    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0073   -3.5233    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102   -2.8426    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4710   -4.0722    3.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545   -0.4040    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517   -0.3993    4.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4547    1.4547    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2459    1.7111    3.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0033426 (Betavulgaroside VI)


  Mrv0541 05061307072D          

 68 74  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0033426

> <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)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O21/c1-42(2)13-15-47(41(62)68-39-30(54)29(53)28(52)23(18-48)64-39)16-14-45(5)21(22(47)17-42)7-8-25-43(3)11-10-26(44(4,20-49)24(43)9-12-46(25,45)6)65-40-32(56)34(31(55)35(67-40)37(60)61)66-38(33(57)36(58)59)63-19-27(50)51/h7,22-26,28-35,38-40,48-49,52-57H,8-20H2,1-6H3,(H,50,51)(H,58,59)(H,60,61)

> <INCHI_KEY>
RUORMQGDEFZFBR-UHFFFAOYSA-N

> <FORMULA>
C47H72O21

> <MOLECULAR_WEIGHT>
973.062

> <EXACT_MASS>
972.456609366

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
99.76396745139542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.9952830336666639

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.167582770951515

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.617903278308694

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9551896922627447

> <JCHEM_POLAR_SURFACE_AREA>
346.19000000000005

> <JCHEM_REFRACTIVITY>
228.85020000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033426 (Betavulgaroside VI)

HMDB0033426
     RDKit          3D
Betavulgaroside VI
140146  0  0  0  0  0  0  0  0999 V2000
    5.0676    4.4790   -2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    3.2742   -2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4500    3.8163   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818    2.3629   -2.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769    0.9701   -2.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.4875   -1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056    0.3826   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604    0.5992   -1.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134    0.0389    0.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3042   -0.0405    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5532   -1.3409    1.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9493   -1.4404    1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4053   -2.8463    1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9188   -3.2915    3.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632   -0.4843    2.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5104   -0.9829    3.8483 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.8999    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2471    1.5971    3.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4937    0.8967    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757    0.4374    3.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -0.9562   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -1.0444   -1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.6365   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -1.6557    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    0.7059   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016    1.4557    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    0.8600    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470    0.2202   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -0.3376    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.7581    1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943    0.8349    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513    0.3850    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -0.6954    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.2344   -0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868   -0.9059    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7355   -1.4852   -0.9817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969   -2.5776   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4690   -3.0136   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2252   -3.9848   -1.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6912   -2.3794   -2.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9583   -2.2235    0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855   -2.8735    1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1625   -0.7516    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2966   -0.3172    0.4447 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2529    0.2422    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4660    1.5390    0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1951    2.4742    1.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4123    3.8588    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7978    4.0336    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1984    4.9370    2.1664 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5897   -0.4793    1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9677   -0.3192   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6186    0.1717    1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5248    0.1717    3.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7214    0.8047    1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9422    0.0624    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375    0.6743    1.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578   -1.2431   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -2.6757   -1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236   -0.5236   -2.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -0.8330   -3.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -1.4366   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -2.1848   -1.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726   -2.1202   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.6894   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -0.2497   -2.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    1.3455   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    2.6351   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    4.2000   -3.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    5.2466   -2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545    4.9237   -3.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    3.2208   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    4.9044   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020    3.7577   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    2.6988   -4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3599    2.4030   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5693    0.3177   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    0.8293   -3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0913    0.1917    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3223   -1.1893    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0073   -3.5233    1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102   -2.8426    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4710   -4.0722    3.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545   -0.4040    2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517   -0.3993    4.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4547    1.4547    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2459    1.7111    3.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    1.9110    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    0.8462    4.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -1.4009   -2.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931   -1.5528   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.3781   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -2.1099   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269   -1.2456    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008   -1.8669    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901   -2.6231   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    2.4575    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.6911    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    0.1692    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    1.1358   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667   -1.4965    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0033426 (Betavulgaroside VI)

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      16.638   6.932   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.618   6.932   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.959   1.903   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.616  -3.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.960  -0.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.593   1.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.627   3.443   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.293   2.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.293  -1.947   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.292   0.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.626   1.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.627  -1.177   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.962   4.983   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.294   0.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.962   3.443   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.628   1.133   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.294   4.983   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.963  -1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.044   1.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.636  -3.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.961   2.673   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.294   3.443   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.963  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.960  -1.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.293   1.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.292  -1.177   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.044   2.673   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.296   0.363   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.296   1.903   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.963   2.673   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.957   0.363   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.291  -1.947   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.044  -1.947   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.957  -1.177   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.291   1.133   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.044  -3.487   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.291   2.673   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.290  -1.177   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.629   1.903   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.625  -1.177   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.961   1.903   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.628   5.753   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.959   0.363   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.626  -1.947   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.961   1.133   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.627   0.363   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.628   2.673   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.629  -2.717   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.163  -4.574   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.377   3.443   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.290   3.443   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      25.630  -0.407   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      25.630   2.673   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.963   4.213   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       1.624   1.133   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.291  -3.487   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.377  -1.177   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.290  -4.257   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.377  -4.257   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.625   3.443   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.957   3.443   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.962   0.363   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.290   0.363   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      21.629   0.363   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.958  -1.947   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.624  -1.947   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       5.625   0.363   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      20.295   2.673   0.000  0.00  0.00           O+0
CONECT    1   42                                                            
CONECT    2   42                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5   45                                                            
CONECT    6   46                                                            
CONECT    7    8   21                                                       
CONECT    8    7   25                                                       
CONECT    9   12   24                                                       
CONECT   10   11   26                                                       
CONECT   11   10   43                                                       
CONECT   12    9   46                                                       
CONECT   13   15   42                                                       
CONECT   14   16   45                                                       
CONECT   15   13   47                                                       
CONECT   16   14   47                                                       
CONECT   17   22   42                                                       
CONECT   18   23   48                                                       
CONECT   19   27   63                                                       
CONECT   20   44   49                                                       
CONECT   21    7   22   45                                                  
CONECT   22   17   21   47                                                  
CONECT   23   18   28   64                                                  
CONECT   24    9   43   44                                                  
CONECT   25    8   43   46                                                  
CONECT   26   10   44   65                                                  
CONECT   27   19   50   51                                                  
CONECT   28   23   29   52                                                  
CONECT   29   28   30   53                                                  
CONECT   30   29   39   54                                                  
CONECT   31   34   35   55                                                  
CONECT   32   34   40   56                                                  
CONECT   33   36   38   57                                                  
CONECT   34   31   32   66                                                  
CONECT   35   31   37   67                                                  
CONECT   36   33   58   59                                                  
CONECT   37   35   60   61                                                  
CONECT   38   33   63   66                                                  
CONECT   39   30   64   68                                                  
CONECT   40   32   65   67                                                  
CONECT   41   47   62   68                                                  
CONECT   42    1    2   13   17                                             
CONECT   43    3   11   24   25                                             
CONECT   44    4   20   24   26                                             
CONECT   45    5   14   21   46                                             
CONECT   46    6   12   25   45                                             
CONECT   47   15   16   22   41                                             
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   27                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   36                                                            
CONECT   59   36                                                            
CONECT   60   37                                                            
CONECT   61   37                                                            
CONECT   62   41                                                            
CONECT   63   19   38                                                       
CONECT   64   23   39                                                       
CONECT   65   26   40                                                       
CONECT   66   34   38                                                       
CONECT   67   35   40                                                       
CONECT   68   39   41                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END
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3D PDB for HMDB0033426 (Betavulgaroside VI)

COMPND    HMDB0033426
HETATM    1  C1  UNL     1       5.068   4.479  -2.914  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.522   3.274  -2.091  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.450   3.816  -1.031  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.282   2.363  -2.994  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.777   0.970  -2.937  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.559   0.487  -1.533  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.906   0.383  -0.871  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.960   0.599  -1.506  1.00  0.00           O  
HETATM    9  O2  UNL     1       7.013   0.039   0.471  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.304  -0.041   1.025  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.553  -1.341   1.506  1.00  0.00           O  
HETATM   12  C9  UNL     1       9.949  -1.440   1.575  1.00  0.00           C  
HETATM   13  C10 UNL     1      10.405  -2.846   1.891  1.00  0.00           C  
HETATM   14  O4  UNL     1       9.919  -3.291   3.100  1.00  0.00           O  
HETATM   15  C11 UNL     1      10.563  -0.484   2.547  1.00  0.00           C  
HETATM   16  O5  UNL     1      10.510  -0.983   3.848  1.00  0.00           O  
HETATM   17  C12 UNL     1      10.003   0.900   2.479  1.00  0.00           C  
HETATM   18  O6  UNL     1      10.247   1.597   3.665  1.00  0.00           O  
HETATM   19  C13 UNL     1       8.494   0.897   2.198  1.00  0.00           C  
HETATM   20  O7  UNL     1       7.876   0.437   3.351  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.093  -0.956  -1.647  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.614  -1.044  -1.966  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.878  -0.636  -0.688  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.316  -1.656   0.341  1.00  0.00           C  
HETATM   25  C18 UNL     1       3.363   0.706  -0.344  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.602   1.456   0.481  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.332   0.860   0.976  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.547   0.220  -0.175  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.732  -0.338   0.353  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.424  -0.758   1.809  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.694   0.835   0.563  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.051   0.385   1.006  1.00  0.00           C  
HETATM   33  C26 UNL     1      -3.673  -0.695   0.201  1.00  0.00           C  
HETATM   34  O8  UNL     1      -4.860  -0.234  -0.420  1.00  0.00           O  
HETATM   35  C27 UNL     1      -5.987  -0.906   0.043  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.735  -1.485  -0.982  1.00  0.00           O  
HETATM   37  C28 UNL     1      -7.397  -2.578  -0.396  1.00  0.00           C  
HETATM   38  C29 UNL     1      -8.469  -3.014  -1.322  1.00  0.00           C  
HETATM   39  O10 UNL     1      -9.225  -3.985  -1.043  1.00  0.00           O  
HETATM   40  O11 UNL     1      -8.691  -2.379  -2.533  1.00  0.00           O  
HETATM   41  C30 UNL     1      -7.958  -2.223   0.955  1.00  0.00           C  
HETATM   42  O12 UNL     1      -9.186  -2.873   1.069  1.00  0.00           O  
HETATM   43  C31 UNL     1      -8.163  -0.752   1.134  1.00  0.00           C  
HETATM   44  O13 UNL     1      -9.297  -0.317   0.445  1.00  0.00           O  
HETATM   45  C32 UNL     1     -10.253   0.242   1.296  1.00  0.00           C  
HETATM   46  O14 UNL     1     -10.466   1.539   0.819  1.00  0.00           O  
HETATM   47  C33 UNL     1     -10.195   2.474   1.812  1.00  0.00           C  
HETATM   48  C34 UNL     1     -10.412   3.859   1.332  1.00  0.00           C  
HETATM   49  O15 UNL     1     -10.798   4.034   0.141  1.00  0.00           O  
HETATM   50  O16 UNL     1     -10.198   4.937   2.166  1.00  0.00           O  
HETATM   51  C35 UNL     1     -11.590  -0.479   1.153  1.00  0.00           C  
HETATM   52  O17 UNL     1     -11.968  -0.319  -0.192  1.00  0.00           O  
HETATM   53  C36 UNL     1     -12.619   0.172   2.000  1.00  0.00           C  
HETATM   54  O18 UNL     1     -12.525   0.172   3.260  1.00  0.00           O  
HETATM   55  O19 UNL     1     -13.721   0.805   1.451  1.00  0.00           O  
HETATM   56  C37 UNL     1      -6.942   0.062   0.746  1.00  0.00           C  
HETATM   57  O20 UNL     1      -6.338   0.674   1.826  1.00  0.00           O  
HETATM   58  C38 UNL     1      -2.758  -1.243  -0.906  1.00  0.00           C  
HETATM   59  C39 UNL     1      -3.310  -2.676  -1.126  1.00  0.00           C  
HETATM   60  C40 UNL     1      -3.024  -0.524  -2.153  1.00  0.00           C  
HETATM   61  O21 UNL     1      -2.337  -0.833  -3.281  1.00  0.00           O  
HETATM   62  C41 UNL     1      -1.380  -1.437  -0.405  1.00  0.00           C  
HETATM   63  C42 UNL     1      -0.507  -2.185  -1.361  1.00  0.00           C  
HETATM   64  C43 UNL     1       0.973  -2.120  -0.958  1.00  0.00           C  
HETATM   65  C44 UNL     1       1.396  -0.689  -0.985  1.00  0.00           C  
HETATM   66  C45 UNL     1       1.268  -0.250  -2.455  1.00  0.00           C  
HETATM   67  C46 UNL     1       4.614   1.346  -0.795  1.00  0.00           C  
HETATM   68  C47 UNL     1       4.277   2.635  -1.513  1.00  0.00           C  
HETATM   69  H1  UNL     1       4.328   4.200  -3.673  1.00  0.00           H  
HETATM   70  H2  UNL     1       4.616   5.247  -2.219  1.00  0.00           H  
HETATM   71  H3  UNL     1       5.955   4.924  -3.398  1.00  0.00           H  
HETATM   72  H4  UNL     1       6.458   3.221  -0.115  1.00  0.00           H  
HETATM   73  H5  UNL     1       6.297   4.904  -0.837  1.00  0.00           H  
HETATM   74  H6  UNL     1       7.502   3.758  -1.440  1.00  0.00           H  
HETATM   75  H7  UNL     1       6.214   2.699  -4.076  1.00  0.00           H  
HETATM   76  H8  UNL     1       7.360   2.403  -2.763  1.00  0.00           H  
HETATM   77  H9  UNL     1       6.569   0.318  -3.410  1.00  0.00           H  
HETATM   78  H10 UNL     1       4.872   0.829  -3.574  1.00  0.00           H  
HETATM   79  H11 UNL     1       9.091   0.192   0.285  1.00  0.00           H  
HETATM   80  H12 UNL     1      10.322  -1.189   0.547  1.00  0.00           H  
HETATM   81  H13 UNL     1      10.007  -3.523   1.086  1.00  0.00           H  
HETATM   82  H14 UNL     1      11.510  -2.843   1.833  1.00  0.00           H  
HETATM   83  H15 UNL     1      10.471  -4.072   3.390  1.00  0.00           H  
HETATM   84  H16 UNL     1      11.654  -0.404   2.274  1.00  0.00           H  
HETATM   85  H17 UNL     1      10.952  -0.399   4.488  1.00  0.00           H  
HETATM   86  H18 UNL     1      10.455   1.455   1.608  1.00  0.00           H  
HETATM   87  H19 UNL     1      11.246   1.711   3.707  1.00  0.00           H  
HETATM   88  H20 UNL     1       8.222   1.911   1.912  1.00  0.00           H  
HETATM   89  H21 UNL     1       8.374   0.846   4.118  1.00  0.00           H  
HETATM   90  H22 UNL     1       5.631  -1.401  -2.523  1.00  0.00           H  
HETATM   91  H23 UNL     1       5.393  -1.553  -0.780  1.00  0.00           H  
HETATM   92  H24 UNL     1       3.434  -0.378  -2.807  1.00  0.00           H  
HETATM   93  H25 UNL     1       3.420  -2.110  -2.211  1.00  0.00           H  
HETATM   94  H26 UNL     1       4.227  -1.246   0.859  1.00  0.00           H  
HETATM   95  H27 UNL     1       2.601  -1.867   1.127  1.00  0.00           H  
HETATM   96  H28 UNL     1       3.590  -2.623  -0.139  1.00  0.00           H  
HETATM   97  H29 UNL     1       2.905   2.458   0.773  1.00  0.00           H  
HETATM   98  H30 UNL     1       0.720   1.691   1.395  1.00  0.00           H  
HETATM   99  H31 UNL     1       1.531   0.169   1.793  1.00  0.00           H  
HETATM  100  H32 UNL     1       0.271   1.136  -0.784  1.00  0.00           H  
HETATM  101  H33 UNL     1       0.367  -1.496   1.878  1.00  0.00           H  
HETATM  102  H34 UNL     1      -1.367  -1.307   2.114  1.00  0.00           H  
HETATM  103  H35 UNL     1      -0.379   0.103   2.476  1.00  0.00           H  
HETATM  104  H36 UNL     1      -1.680   1.555  -0.267  1.00  0.00           H  
HETATM  105  H37 UNL     1      -1.298   1.440   1.440  1.00  0.00           H  
HETATM  106  H38 UNL     1      -2.990   0.116   2.090  1.00  0.00           H  
HETATM  107  H39 UNL     1      -3.702   1.292   0.985  1.00  0.00           H  
HETATM  108  H40 UNL     1      -3.992  -1.498   0.895  1.00  0.00           H  
HETATM  109  H41 UNL     1      -5.663  -1.638   0.789  1.00  0.00           H  
HETATM  110  H42 UNL     1      -6.699  -3.435  -0.237  1.00  0.00           H  
HETATM  111  H43 UNL     1      -8.622  -1.387  -2.598  1.00  0.00           H  
HETATM  112  H44 UNL     1      -7.316  -2.638   1.785  1.00  0.00           H  
HETATM  113  H45 UNL     1      -9.057  -3.794   1.405  1.00  0.00           H  
HETATM  114  H46 UNL     1      -8.348  -0.530   2.211  1.00  0.00           H  
HETATM  115  H47 UNL     1      -9.924   0.230   2.338  1.00  0.00           H  
HETATM  116  H48 UNL     1      -9.121   2.399   2.149  1.00  0.00           H  
HETATM  117  H49 UNL     1     -10.812   2.241   2.693  1.00  0.00           H  
HETATM  118  H50 UNL     1     -10.371   4.814   3.157  1.00  0.00           H  
HETATM  119  H51 UNL     1     -11.545  -1.530   1.452  1.00  0.00           H  
HETATM  120  H52 UNL     1     -11.684  -1.157  -0.659  1.00  0.00           H  
HETATM  121  H53 UNL     1     -14.148   0.558   0.575  1.00  0.00           H  
HETATM  122  H54 UNL     1      -7.230   0.806  -0.023  1.00  0.00           H  
HETATM  123  H55 UNL     1      -6.940   1.400   2.124  1.00  0.00           H  
HETATM  124  H56 UNL     1      -3.238  -3.261  -0.208  1.00  0.00           H  
HETATM  125  H57 UNL     1      -2.660  -3.091  -1.947  1.00  0.00           H  
HETATM  126  H58 UNL     1      -4.319  -2.660  -1.526  1.00  0.00           H  
HETATM  127  H59 UNL     1      -2.924   0.577  -2.004  1.00  0.00           H  
HETATM  128  H60 UNL     1      -4.122  -0.619  -2.447  1.00  0.00           H  
HETATM  129  H61 UNL     1      -2.039  -0.040  -3.807  1.00  0.00           H  
HETATM  130  H62 UNL     1      -1.552  -2.241   0.406  1.00  0.00           H  
HETATM  131  H63 UNL     1      -0.719  -3.298  -1.373  1.00  0.00           H  
HETATM  132  H64 UNL     1      -0.537  -1.894  -2.402  1.00  0.00           H  
HETATM  133  H65 UNL     1       1.498  -2.667  -1.787  1.00  0.00           H  
HETATM  134  H66 UNL     1       1.158  -2.679  -0.051  1.00  0.00           H  
HETATM  135  H67 UNL     1       1.772   0.732  -2.611  1.00  0.00           H  
HETATM  136  H68 UNL     1       1.539  -1.032  -3.156  1.00  0.00           H  
HETATM  137  H69 UNL     1       0.177  -0.007  -2.586  1.00  0.00           H  
HETATM  138  H70 UNL     1       5.150   1.681   0.145  1.00  0.00           H  
HETATM  139  H71 UNL     1       3.852   3.366  -0.791  1.00  0.00           H  
HETATM  140  H72 UNL     1       3.536   2.487  -2.299  1.00  0.00           H  
CONECT    1    2   69   70   71
CONECT    2    3    4   68
CONECT    3   72   73   74
CONECT    4    5   75   76
CONECT    5    6   77   78
CONECT    6    7   21   67
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   79
CONECT   11   12
CONECT   12   13   15   80
CONECT   13   14   81   82
CONECT   14   83
CONECT   15   16   17   84
CONECT   16   85
CONECT   17   18   19   86
CONECT   18   87
CONECT   19   20   88
CONECT   20   89
CONECT   21   22   90   91
CONECT   22   23   92   93
CONECT   23   24   25   65
CONECT   24   94   95   96
CONECT   25   26   26   67
CONECT   26   27   97
CONECT   27   28   98   99
CONECT   28   29   65  100
CONECT   29   30   31   62
CONECT   30  101  102  103
CONECT   31   32  104  105
CONECT   32   33  106  107
CONECT   33   34   58  108
CONECT   34   35
CONECT   35   36   56  109
CONECT   36   37
CONECT   37   38   41  110
CONECT   38   39   39   40
CONECT   40  111
CONECT   41   42   43  112
CONECT   42  113
CONECT   43   44   56  114
CONECT   44   45
CONECT   45   46   51  115
CONECT   46   47
CONECT   47   48  116  117
CONECT   48   49   49   50
CONECT   50  118
CONECT   51   52   53  119
CONECT   52  120
CONECT   53   54   54   55
CONECT   55  121
CONECT   56   57  122
CONECT   57  123
CONECT   58   59   60   62
CONECT   59  124  125  126
CONECT   60   61  127  128
CONECT   61  129
CONECT   62   63  130
CONECT   63   64  131  132
CONECT   64   65  133  134
CONECT   65   66
CONECT   66  135  136  137
CONECT   67   68  138
CONECT   68  139  140
END
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SMILES for HMDB0033426 (Betavulgaroside VI)

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)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0033426 (Betavulgaroside VI)

InChI=1S/C47H72O21/c1-42(2)13-15-47(41(62)68-39-30(54)29(53)28(52)23(18-48)64-39)16-14-45(5)21(22(47)17-42)7-8-25-43(3)11-10-26(44(4,20-49)24(43)9-12-46(25,45)6)65-40-32(56)34(31(55)35(67-40)37(60)61)66-38(33(57)36(58)59)63-19-27(50)51/h7,22-26,28-35,38-40,48-49,52-57H,8-20H2,1-6H3,(H,50,51)(H,58,59)(H,60,61)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-[2-Carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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}oxane-2-carboxylateHMDB
Chemical FormulaC47H72O21
Average Molecular Weight973.062
Monoisotopic Molecular Weight972.456609366
IUPAC Name4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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}oxane-2-carboxylic acid
Traditional Name4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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}oxane-2-carboxylic acid
CAS Registry Number178535-50-7
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)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C47H72O21/c1-42(2)13-15-47(41(62)68-39-30(54)29(53)28(52)23(18-48)64-39)16-14-45(5)21(22(47)17-42)7-8-25-43(3)11-10-26(44(4,20-49)24(43)9-12-46(25,45)6)65-40-32(56)34(31(55)35(67-40)37(60)61)66-38(33(57)36(58)59)63-19-27(50)51/h7,22-26,28-35,38-40,48-49,52-57H,8-20H2,1-6H3,(H,50,51)(H,58,59)(H,60,61)
InChI KeyRUORMQGDEFZFBR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Steroid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Tetracarboxylic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Carboxylic acid
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Point210 - 212 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP1.83ALOGPS
logP1ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)2.62ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area346.19 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity228.85 m³·mol⁻¹ChemAxon
Polarizability99.76 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]-321.25630932474
DeepCCS[M+Na]+295.03230932474
AllCCS[M+H]+297.832859911
AllCCS[M+H-H2O]+298.132859911
AllCCS[M+NH4]+297.532859911
AllCCS[M+Na]+297.432859911
AllCCS[M-H]-269.332859911
AllCCS[M+Na-2H]-275.432859911
AllCCS[M+HCOO]-282.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 10V, Positive-QTOFsplash10-01ox-1200408926-069cdfc024bd788b9c5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 20V, Positive-QTOFsplash10-00rf-0200309401-b137c511580eea4302272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 40V, Positive-QTOFsplash10-00fs-2300609100-3b72fe2f64f71786aa712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 10V, Negative-QTOFsplash10-0l5c-1200002449-33b847d567d06f3381792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 20V, Negative-QTOFsplash10-02al-2500009545-fbe59f2e4a306f6067a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 40V, Negative-QTOFsplash10-03e9-8700129200-792a108e0e2a0769e8c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 10V, Positive-QTOFsplash10-00di-0100001429-0c06a325fbc22684e8df2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 20V, Positive-QTOFsplash10-0ab9-1410845339-c67acb238103d7aa4b1e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 40V, Positive-QTOFsplash10-004i-2211129011-8dc9e0f962f7feabcf122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 10V, Negative-QTOFsplash10-00fr-5200000239-44b873430b07df12e2712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 20V, Negative-QTOFsplash10-0573-9300000630-085a847040b228e9b31a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside VI 40V, Negative-QTOFsplash10-05di-9100001010-5b0d2157b5bdda980e892021-09-23Wishart 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 IDFDB011464
KNApSAcK IDC00054995
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73109691
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1835531
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.