Hmdb loader

Showing metabocard for Betavulgaroside IX (HMDB0034869)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:47:56 UTC
Update Date2022-03-07 02:54:15 UTC
HMDB IDHMDB0034869
Secondary Accession Numbers
  • HMDB34869
Metabolite Identification
Common NameBetavulgaroside IX
DescriptionBetavulgaroside IX 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 IX.
Structure
Data?1563862627
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034869 (Betavulgaroside IX)


  Mrv0541 05061308072D          

 76 83  0  0  0  0            999 V2000
   10.5262    4.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5868    4.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999   -0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986    2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    1.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131    0.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710    3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0565    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421    3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9144    0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6276    2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4855    2.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
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 75 45  1  0  0  0  0
 50 76  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034869 (Betavulgaroside IX)

HMDB0034869
     RDKit          3D
Betavulgaroside IX
156163  0  0  0  0  0  0  0  0999 V2000
    8.0426   -3.6360    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7317   -3.1685   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -4.2824   -2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487   -1.9559   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890   -0.9748   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.3835   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202    0.6013   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441    1.7959   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2217    0.3123    0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.2968    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6561    0.9082    2.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    1.6372    3.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804    3.1299    3.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    3.5018    3.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    1.3577    3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9999   -0.0497    3.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2037    1.8426    1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4632    1.2750    1.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2547    1.3891    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2797    2.2787   -0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    0.3607   -2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    0.6702   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.5771   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -1.2481   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -1.4793   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6613    2.2686   -0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4535    4.5234   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1777   -2.8434    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3596   -3.2108    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5137   -2.1176    2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4021   -1.0629    1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1972   -1.5862    2.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3839   -1.0101    4.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3839    2.3576    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9646    3.4414    3.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6277    1.9341    3.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    1.6808   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    2.7614   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    0.0029    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    1.5149    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.6206    2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -0.1612    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    0.9689   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.8432   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -0.2867   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    0.1724    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.5078   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -2.8722   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082   -3.9423    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034869 (Betavulgaroside IX)


  Mrv0541 05061308072D          

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 75 45  1  0  0  0  0
 50 76  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034869

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(OC7OCC(O)C(O)C7O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H80O24/c1-47(2)14-16-52(46(68)76-43-34(61)32(59)31(58)25(19-53)71-43)17-15-50(6)22(23(52)18-47)8-9-27-49(5)12-11-28(48(3,4)26(49)10-13-51(27,50)7)72-44-36(63)37(35(62)38(74-44)40(64)65)73-45(70-21-29(55)56)39(41(66)67)75-42-33(60)30(57)24(54)20-69-42/h8,23-28,30-39,42-45,53-54,57-63H,9-21H2,1-7H3,(H,55,56)(H,64,65)(H,66,67)

> <INCHI_KEY>
SNRZYTINECPXAE-UHFFFAOYSA-N

> <FORMULA>
C52H80O24

> <MOLECULAR_WEIGHT>
1089.1772

> <EXACT_MASS>
1088.503953488

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
111.20487780734818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.1355534866666661

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.184730523514664

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6497217624178715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.947542023400289

> <JCHEM_POLAR_SURFACE_AREA>
384.8800000000001

> <JCHEM_REFRACTIVITY>
253.52630000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034869 (Betavulgaroside IX)

HMDB0034869
     RDKit          3D
Betavulgaroside IX
156163  0  0  0  0  0  0  0  0999 V2000
    8.0426   -3.6360    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7317   -3.1685   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -4.2824   -2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487   -1.9559   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890   -0.9748   -2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -0.3835   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202    0.6013   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441    1.7959   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2217    0.3123    0.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.2968    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6561    0.9082    2.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    1.6372    3.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804    3.1299    3.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    3.5018    3.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550    1.3577    3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9999   -0.0497    3.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2037    1.8426    1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4632    1.2750    1.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2547    1.3891    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2797    2.2787   -0.2437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    0.3607   -2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    0.6702   -1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.5771   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751   -1.2481   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -1.4793   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8943   -2.3188    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -2.4605    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -1.5768   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963   -1.4737   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.6739    0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -1.5755   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305   -1.4666   -1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -0.4836   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    0.5086   -1.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    0.4718   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466    0.1375   -2.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3677    1.2215   -3.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666    0.7113   -4.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    1.4799   -5.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8666   -0.6509   -4.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627    2.1293   -2.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6901    1.6670   -3.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5460    2.1049   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6383    1.4490   -0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5068    2.2927    0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6613    2.2686   -0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1210    3.2633   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4535    4.5234   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8757    5.4581   -1.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3412    4.7487    0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6820    1.5777    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3599    0.3611    1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5367   -0.6596    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2534   -1.4636    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4261   -1.8558    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1777   -2.8434    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3596   -3.2108    0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5137   -2.1176    2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4021   -1.0629    1.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1972   -1.5862    2.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3839   -1.0101    4.0182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3839    2.3576    2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9646    3.4414    3.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6277    1.9341    3.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    1.6808   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    2.7614   -0.5392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    0.0029    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038    1.5149    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.6206    2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -0.1612    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322    0.9689   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    0.8432   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938   -0.2867   -0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    0.1724    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.5078   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -2.8722   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082   -3.9423    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805   -2.7807    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573   -4.4464    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1747   -4.2787   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085   -4.0528   -3.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430   -5.2660   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3603   -2.2490   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0109   -1.5969   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2939   -0.1471   -2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116   -1.5156   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3759    2.2868    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    1.3636    4.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    3.4959    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7868    3.6178    4.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875    4.4644    3.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5118    1.8136    4.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8508   -0.3132    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3937    2.9502    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8113    1.6898    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5886    0.4107    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5611    1.9634   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    1.3444   -2.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659   -0.1626   -3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378    1.3799   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    1.1904   -2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.9195   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -2.3492   -2.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367   -0.9584   -3.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328   -2.9807    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267   -3.5418    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -2.3258    1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -2.1089   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -2.7224    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -2.8776    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -3.5655    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812   -0.8993   -2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091   -2.6114   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -2.5077   -1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -1.2630   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -1.0417    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8558   -0.3943   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547    1.8272   -3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2715   -1.3436   -4.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3358    3.1502   -2.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0777    2.2754   -3.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6567    3.1608   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0845    3.2575    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5022    3.4611   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1331    2.8992   -1.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7826    5.4529    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6603    1.3610    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649   -0.3524    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0718   -0.9833   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1713   -2.3450   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5263   -3.6895    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0101   -3.4305    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9340   -2.7811    2.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2975   -1.3422    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5468   -2.4673    2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4670   -1.6557    4.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6312    1.5624    4.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    1.6279    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8330    3.6223   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    2.1206    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764    1.7283    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    1.6898    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9919   -0.8322    2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    0.0825    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.4931    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    0.0362    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    1.9466    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    1.1323   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    1.7665   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656    0.8177   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    1.2639    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -0.3682    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    0.1167    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281   -1.5588    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -2.9618   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239   -3.6220   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 76156  1  0
M  END
Download

PDB for HMDB0034869 (Betavulgaroside IX)

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      19.649   9.322   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.629   9.322   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.626  -0.738   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.647  -0.738   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.971   4.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.972   1.982   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.638   5.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.304   5.062   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.304   0.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.303   2.752   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.637   3.522   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.638   1.212   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.973   7.372   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.305   2.752   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.973   5.832   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.639   3.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.305   7.372   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.974   0.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.700  -4.178   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.968  -3.408   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.972   5.062   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.305   5.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.700  -5.718   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.974   1.982   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.971   1.212   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.304   3.522   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.303   1.212   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.302  -4.178   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.634  -6.488   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.307   2.752   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.307   4.292   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.967  -5.718   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.974   5.062   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.968   2.752   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.302   0.442   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.968   1.212   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.302   3.522   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.301  -1.868   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.302   5.062   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.967  -1.098   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.967  -4.178   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.640   4.292   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.636   1.212   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.635  -1.098   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.973   4.292   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.639   8.142   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.637   0.442   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.971   2.752   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.972   3.522   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.638   2.752   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.639   5.062   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      27.307  -0.328   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.034  -6.488   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.636  -3.408   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.302  -5.718   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.634  -8.028   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      28.641   1.982   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      28.641   5.062   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.301  -6.488   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      25.974   6.602   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.635   3.522   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.302  -1.098   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.636   5.832   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       5.968   5.832   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.634  -1.868   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.967   0.442   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      21.973   2.752   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.634  -3.408   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.968  -1.868   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      24.640   2.752   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       9.969   0.442   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       4.635   0.442   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       8.636   2.752   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       3.301  -3.408   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      23.306   5.062   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      16.638   4.292   0.000  0.00  0.00           C+0
CONECT    1   46                                                            
CONECT    2   46                                                            
CONECT    3   47                                                            
CONECT    4   47                                                            
CONECT    5   48                                                            
CONECT    6   49                                                            
CONECT    7    8   21                                                       
CONECT    8    7   26                                                       
CONECT    9   12   25                                                       
CONECT   10   11   27                                                       
CONECT   11   10   48                                                       
CONECT   12    9   50                                                       
CONECT   13   15   46                                                       
CONECT   14   16   49                                                       
CONECT   15   13   51                                                       
CONECT   16   14   51                                                       
CONECT   17   22   46                                                       
CONECT   18   24   52                                                       
CONECT   19   23   68                                                       
CONECT   20   28   69                                                       
CONECT   21    7   22   49                                                  
CONECT   22   17   21   51                                                  
CONECT   23   19   29   53                                                  
CONECT   24   18   30   70                                                  
CONECT   25    9   47   48                                                  
CONECT   26    8   48   50                                                  
CONECT   27   10   47   71                                                  
CONECT   28   20   54   55                                                  
CONECT   29   23   32   56                                                  
CONECT   30   24   31   57                                                  
CONECT   31   30   33   58                                                  
CONECT   32   29   41   59                                                  
CONECT   33   31   42   60                                                  
CONECT   34   36   37   61                                                  
CONECT   35   36   43   62                                                  
CONECT   36   34   35   72                                                  
CONECT   37   34   39   73                                                  
CONECT   38   40   44   74                                                  
CONECT   39   37   63   64                                                  
CONECT   40   38   65   66                                                  
CONECT   41   32   68   74                                                  
CONECT   42   33   70   75                                                  
CONECT   43   35   71   73                                                  
CONECT   44   38   69   72                                                  
CONECT   45   51   67   75                                                  
CONECT   46    1    2   13   17                                             
CONECT   47    3    4   25   27                                             
CONECT   48    5   11   25   26                                             
CONECT   49    6   14   21   50                                             
CONECT   50   12   26   49   76                                             
CONECT   51   15   16   22   45                                             
CONECT   52   18                                                            
CONECT   53   23                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   31                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   39                                                            
CONECT   64   39                                                            
CONECT   65   40                                                            
CONECT   66   40                                                            
CONECT   67   45                                                            
CONECT   68   19   41                                                       
CONECT   69   20   44                                                       
CONECT   70   24   42                                                       
CONECT   71   27   43                                                       
CONECT   72   36   44                                                       
CONECT   73   37   43                                                       
CONECT   74   38   41                                                       
CONECT   75   42   45                                                       
CONECT   76   50                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  166    0
END
Download

3D PDB for HMDB0034869 (Betavulgaroside IX)

COMPND    HMDB0034869
HETATM    1  C1  UNL     1       8.043  -3.636   0.280  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.732  -3.169  -1.143  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.067  -4.282  -2.101  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.549  -1.956  -1.496  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.689  -0.975  -2.222  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.578  -0.384  -1.355  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.220   0.601  -0.454  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.844   1.796  -0.500  1.00  0.00           O  
HETATM    9  O2  UNL     1       8.222   0.312   0.455  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.811   1.297   1.300  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.656   0.908   2.605  1.00  0.00           O  
HETATM   12  C9  UNL     1       9.393   1.637   3.508  1.00  0.00           C  
HETATM   13  C10 UNL     1       9.180   3.130   3.365  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.863   3.502   3.557  1.00  0.00           O  
HETATM   15  C11 UNL     1      10.855   1.358   3.276  1.00  0.00           C  
HETATM   16  O5  UNL     1      11.000  -0.050   3.249  1.00  0.00           O  
HETATM   17  C12 UNL     1      11.204   1.843   1.898  1.00  0.00           C  
HETATM   18  O6  UNL     1      12.463   1.275   1.592  1.00  0.00           O  
HETATM   19  C13 UNL     1      10.255   1.389   0.844  1.00  0.00           C  
HETATM   20  O7  UNL     1      10.280   2.279  -0.244  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.684   0.361  -2.309  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.334   0.670  -1.745  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.588  -0.577  -1.406  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.175  -1.248  -2.680  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.458  -1.479  -0.568  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.894  -2.319   0.305  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.445  -2.461   0.543  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.639  -1.577  -0.389  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.196  -1.474  -0.102  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.251  -2.674   0.697  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.578  -1.575  -1.425  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.030  -1.467  -1.280  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.585  -0.484  -0.295  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.221   0.509  -1.025  1.00  0.00           O  
HETATM   35  C27 UNL     1      -4.610   0.472  -0.990  1.00  0.00           C  
HETATM   36  O9  UNL     1      -5.147   0.138  -2.232  1.00  0.00           O  
HETATM   37  C28 UNL     1      -5.368   1.221  -3.049  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.767   0.711  -4.376  1.00  0.00           C  
HETATM   39  O10 UNL     1      -6.017   1.480  -5.322  1.00  0.00           O  
HETATM   40  O11 UNL     1      -5.867  -0.651  -4.578  1.00  0.00           O  
HETATM   41  C30 UNL     1      -6.463   2.129  -2.527  1.00  0.00           C  
HETATM   42  O12 UNL     1      -7.690   1.667  -3.008  1.00  0.00           O  
HETATM   43  C31 UNL     1      -6.546   2.105  -1.022  1.00  0.00           C  
HETATM   44  O13 UNL     1      -7.638   1.449  -0.549  1.00  0.00           O  
HETATM   45  C32 UNL     1      -8.507   2.293   0.260  1.00  0.00           C  
HETATM   46  O14 UNL     1      -9.661   2.269  -0.463  1.00  0.00           O  
HETATM   47  C33 UNL     1     -10.121   3.263  -1.194  1.00  0.00           C  
HETATM   48  C34 UNL     1     -10.454   4.523  -0.548  1.00  0.00           C  
HETATM   49  O15 UNL     1     -10.876   5.458  -1.314  1.00  0.00           O  
HETATM   50  O16 UNL     1     -10.341   4.749   0.789  1.00  0.00           O  
HETATM   51  C35 UNL     1      -8.682   1.578   1.567  1.00  0.00           C  
HETATM   52  O17 UNL     1      -9.360   0.361   1.376  1.00  0.00           O  
HETATM   53  C36 UNL     1      -8.537  -0.660   1.791  1.00  0.00           C  
HETATM   54  O18 UNL     1      -8.253  -1.464   0.658  1.00  0.00           O  
HETATM   55  C37 UNL     1      -9.426  -1.856   0.058  1.00  0.00           C  
HETATM   56  C38 UNL     1     -10.178  -2.843   0.936  1.00  0.00           C  
HETATM   57  O19 UNL     1     -11.360  -3.211   0.321  1.00  0.00           O  
HETATM   58  C39 UNL     1     -10.514  -2.118   2.216  1.00  0.00           C  
HETATM   59  O20 UNL     1     -11.402  -1.063   1.991  1.00  0.00           O  
HETATM   60  C40 UNL     1      -9.197  -1.586   2.779  1.00  0.00           C  
HETATM   61  O21 UNL     1      -9.384  -1.010   4.018  1.00  0.00           O  
HETATM   62  C41 UNL     1      -9.384   2.358   2.571  1.00  0.00           C  
HETATM   63  O22 UNL     1      -8.965   3.441   3.062  1.00  0.00           O  
HETATM   64  O23 UNL     1     -10.628   1.934   3.079  1.00  0.00           O  
HETATM   65  C42 UNL     1      -5.230   1.681  -0.391  1.00  0.00           C  
HETATM   66  O24 UNL     1      -4.323   2.761  -0.539  1.00  0.00           O  
HETATM   67  C43 UNL     1      -1.672   0.003   0.749  1.00  0.00           C  
HETATM   68  C44 UNL     1      -1.804   1.515   1.032  1.00  0.00           C  
HETATM   69  C45 UNL     1      -1.941  -0.621   2.116  1.00  0.00           C  
HETATM   70  C46 UNL     1      -0.193  -0.161   0.474  1.00  0.00           C  
HETATM   71  C47 UNL     1       0.232   0.969  -0.419  1.00  0.00           C  
HETATM   72  C48 UNL     1       1.586   0.843  -1.028  1.00  0.00           C  
HETATM   73  C49 UNL     1       2.394  -0.287  -0.487  1.00  0.00           C  
HETATM   74  C50 UNL     1       2.994   0.172   0.825  1.00  0.00           C  
HETATM   75  C51 UNL     1       5.930  -1.508  -0.644  1.00  0.00           C  
HETATM   76  C52 UNL     1       6.273  -2.872  -1.267  1.00  0.00           C  
HETATM   77  H1  UNL     1       9.108  -3.942   0.270  1.00  0.00           H  
HETATM   78  H2  UNL     1       7.881  -2.781   0.967  1.00  0.00           H  
HETATM   79  H3  UNL     1       7.357  -4.446   0.533  1.00  0.00           H  
HETATM   80  H4  UNL     1       9.175  -4.279  -2.235  1.00  0.00           H  
HETATM   81  H5  UNL     1       7.608  -4.053  -3.084  1.00  0.00           H  
HETATM   82  H6  UNL     1       7.743  -5.266  -1.699  1.00  0.00           H  
HETATM   83  H7  UNL     1       9.360  -2.249  -2.219  1.00  0.00           H  
HETATM   84  H8  UNL     1       9.011  -1.597  -0.571  1.00  0.00           H  
HETATM   85  H9  UNL     1       8.294  -0.147  -2.669  1.00  0.00           H  
HETATM   86  H10 UNL     1       7.212  -1.516  -3.067  1.00  0.00           H  
HETATM   87  H11 UNL     1       8.376   2.287   1.153  1.00  0.00           H  
HETATM   88  H12 UNL     1       9.072   1.364   4.529  1.00  0.00           H  
HETATM   89  H13 UNL     1       9.478   3.496   2.360  1.00  0.00           H  
HETATM   90  H14 UNL     1       9.787   3.618   4.164  1.00  0.00           H  
HETATM   91  H15 UNL     1       7.887   4.464   3.849  1.00  0.00           H  
HETATM   92  H16 UNL     1      11.512   1.814   4.019  1.00  0.00           H  
HETATM   93  H17 UNL     1      11.851  -0.313   2.856  1.00  0.00           H  
HETATM   94  H18 UNL     1      11.394   2.950   1.882  1.00  0.00           H  
HETATM   95  H19 UNL     1      12.811   1.690   0.750  1.00  0.00           H  
HETATM   96  H20 UNL     1      10.589   0.411   0.443  1.00  0.00           H  
HETATM   97  H21 UNL     1       9.561   1.963  -0.863  1.00  0.00           H  
HETATM   98  H22 UNL     1       6.182   1.344  -2.514  1.00  0.00           H  
HETATM   99  H23 UNL     1       5.666  -0.163  -3.288  1.00  0.00           H  
HETATM  100  H24 UNL     1       4.438   1.380  -0.921  1.00  0.00           H  
HETATM  101  H25 UNL     1       3.761   1.190  -2.558  1.00  0.00           H  
HETATM  102  H26 UNL     1       3.801  -0.920  -3.563  1.00  0.00           H  
HETATM  103  H27 UNL     1       3.310  -2.349  -2.657  1.00  0.00           H  
HETATM  104  H28 UNL     1       2.137  -0.958  -3.011  1.00  0.00           H  
HETATM  105  H29 UNL     1       4.533  -2.981   0.920  1.00  0.00           H  
HETATM  106  H30 UNL     1       2.227  -3.542   0.287  1.00  0.00           H  
HETATM  107  H31 UNL     1       2.119  -2.326   1.572  1.00  0.00           H  
HETATM  108  H32 UNL     1       1.746  -2.109  -1.384  1.00  0.00           H  
HETATM  109  H33 UNL     1       0.129  -2.722   1.715  1.00  0.00           H  
HETATM  110  H34 UNL     1      -1.342  -2.878   0.598  1.00  0.00           H  
HETATM  111  H35 UNL     1       0.203  -3.565   0.166  1.00  0.00           H  
HETATM  112  H36 UNL     1      -0.181  -0.899  -2.201  1.00  0.00           H  
HETATM  113  H37 UNL     1      -0.309  -2.611  -1.793  1.00  0.00           H  
HETATM  114  H38 UNL     1      -2.433  -2.508  -1.081  1.00  0.00           H  
HETATM  115  H39 UNL     1      -2.446  -1.263  -2.308  1.00  0.00           H  
HETATM  116  H40 UNL     1      -3.424  -1.042   0.223  1.00  0.00           H  
HETATM  117  H41 UNL     1      -4.856  -0.394  -0.339  1.00  0.00           H  
HETATM  118  H42 UNL     1      -4.455   1.827  -3.216  1.00  0.00           H  
HETATM  119  H43 UNL     1      -5.272  -1.344  -4.115  1.00  0.00           H  
HETATM  120  H44 UNL     1      -6.336   3.150  -2.935  1.00  0.00           H  
HETATM  121  H45 UNL     1      -8.078   2.275  -3.678  1.00  0.00           H  
HETATM  122  H46 UNL     1      -6.657   3.161  -0.689  1.00  0.00           H  
HETATM  123  H47 UNL     1      -8.085   3.258   0.328  1.00  0.00           H  
HETATM  124  H48 UNL     1      -9.502   3.461  -2.141  1.00  0.00           H  
HETATM  125  H49 UNL     1     -11.133   2.899  -1.633  1.00  0.00           H  
HETATM  126  H50 UNL     1      -9.783   5.453   1.228  1.00  0.00           H  
HETATM  127  H51 UNL     1      -7.660   1.361   2.002  1.00  0.00           H  
HETATM  128  H52 UNL     1      -7.565  -0.352   2.181  1.00  0.00           H  
HETATM  129  H53 UNL     1     -10.072  -0.983  -0.097  1.00  0.00           H  
HETATM  130  H54 UNL     1      -9.171  -2.345  -0.905  1.00  0.00           H  
HETATM  131  H55 UNL     1      -9.526  -3.689   1.206  1.00  0.00           H  
HETATM  132  H56 UNL     1     -12.010  -3.431   1.049  1.00  0.00           H  
HETATM  133  H57 UNL     1     -10.934  -2.781   2.981  1.00  0.00           H  
HETATM  134  H58 UNL     1     -12.298  -1.342   2.300  1.00  0.00           H  
HETATM  135  H59 UNL     1      -8.547  -2.467   2.906  1.00  0.00           H  
HETATM  136  H60 UNL     1      -9.467  -1.656   4.746  1.00  0.00           H  
HETATM  137  H61 UNL     1     -10.631   1.562   4.021  1.00  0.00           H  
HETATM  138  H62 UNL     1      -5.421   1.628   0.701  1.00  0.00           H  
HETATM  139  H63 UNL     1      -4.833   3.622  -0.569  1.00  0.00           H  
HETATM  140  H64 UNL     1      -1.763   2.121   0.133  1.00  0.00           H  
HETATM  141  H65 UNL     1      -0.976   1.728   1.772  1.00  0.00           H  
HETATM  142  H66 UNL     1      -2.732   1.690   1.653  1.00  0.00           H  
HETATM  143  H67 UNL     1      -0.992  -0.832   2.655  1.00  0.00           H  
HETATM  144  H68 UNL     1      -2.492   0.082   2.799  1.00  0.00           H  
HETATM  145  H69 UNL     1      -2.621  -1.493   2.050  1.00  0.00           H  
HETATM  146  H70 UNL     1       0.296   0.036   1.474  1.00  0.00           H  
HETATM  147  H71 UNL     1       0.249   1.947   0.154  1.00  0.00           H  
HETATM  148  H72 UNL     1      -0.574   1.132  -1.186  1.00  0.00           H  
HETATM  149  H73 UNL     1       2.227   1.767  -0.883  1.00  0.00           H  
HETATM  150  H74 UNL     1       1.466   0.818  -2.147  1.00  0.00           H  
HETATM  151  H75 UNL     1       2.779   1.264   1.026  1.00  0.00           H  
HETATM  152  H76 UNL     1       2.644  -0.368   1.699  1.00  0.00           H  
HETATM  153  H77 UNL     1       4.109   0.117   0.842  1.00  0.00           H  
HETATM  154  H78 UNL     1       6.328  -1.559   0.391  1.00  0.00           H  
HETATM  155  H79 UNL     1       5.879  -2.962  -2.291  1.00  0.00           H  
HETATM  156  H80 UNL     1       5.724  -3.622  -0.644  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    4   76
CONECT    3   80   81   82
CONECT    4    5   83   84
CONECT    5    6   85   86
CONECT    6    7   21   75
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   87
CONECT   11   12
CONECT   12   13   15   88
CONECT   13   14   89   90
CONECT   14   91
CONECT   15   16   17   92
CONECT   16   93
CONECT   17   18   19   94
CONECT   18   95
CONECT   19   20   96
CONECT   20   97
CONECT   21   22   98   99
CONECT   22   23  100  101
CONECT   23   24   25   73
CONECT   24  102  103  104
CONECT   25   26   26   75
CONECT   26   27  105
CONECT   27   28  106  107
CONECT   28   29   73  108
CONECT   29   30   31   70
CONECT   30  109  110  111
CONECT   31   32  112  113
CONECT   32   33  114  115
CONECT   33   34   67  116
CONECT   34   35
CONECT   35   36   65  117
CONECT   36   37
CONECT   37   38   41  118
CONECT   38   39   39   40
CONECT   40  119
CONECT   41   42   43  120
CONECT   42  121
CONECT   43   44   65  122
CONECT   44   45
CONECT   45   46   51  123
CONECT   46   47
CONECT   47   48  124  125
CONECT   48   49   49   50
CONECT   50  126
CONECT   51   52   62  127
CONECT   52   53
CONECT   53   54   60  128
CONECT   54   55
CONECT   55   56  129  130
CONECT   56   57   58  131
CONECT   57  132
CONECT   58   59   60  133
CONECT   59  134
CONECT   60   61  135
CONECT   61  136
CONECT   62   63   63   64
CONECT   64  137
CONECT   65   66  138
CONECT   66  139
CONECT   67   68   69   70
CONECT   68  140  141  142
CONECT   69  143  144  145
CONECT   70   71  146
CONECT   71   72  147  148
CONECT   72   73  149  150
CONECT   73   74
CONECT   74  151  152  153
CONECT   75   76  154
CONECT   76  155  156
END
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SMILES for HMDB0034869 (Betavulgaroside IX)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(OC7OCC(O)C(O)C7O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0034869 (Betavulgaroside IX)

InChI=1S/C52H80O24/c1-47(2)14-16-52(46(68)76-43-34(61)32(59)31(58)25(19-53)71-43)17-15-50(6)22(23(52)18-47)8-9-27-49(5)12-11-28(48(3,4)26(49)10-13-51(27,50)7)72-44-36(63)37(35(62)38(74-44)40(64)65)73-45(70-21-29(55)56)39(41(66)67)75-42-33(60)30(57)24(54)20-69-42/h8,23-28,30-39,42-45,53-54,57-63H,9-21H2,1-7H3,(H,55,56)(H,64,65)(H,66,67)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]ethoxy]-3,5-dihydroxyoxane-2-carboxylateHMDB
Chemical FormulaC52H80O24
Average Molecular Weight1089.1772
Monoisotopic Molecular Weight1088.503953488
IUPAC Name6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]ethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Traditional Name6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[2-carboxy-1-(carboxymethoxy)-2-[(3,4,5-trihydroxyoxan-2-yl)oxy]ethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
CAS Registry Number184288-94-6
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC(OCC(O)=O)C(OC7OCC(O)C(O)C7O)C(O)=O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C52H80O24/c1-47(2)14-16-52(46(68)76-43-34(61)32(59)31(58)25(19-53)71-43)17-15-50(6)22(23(52)18-47)8-9-27-49(5)12-11-28(48(3,4)26(49)10-13-51(27,50)7)72-44-36(63)37(35(62)38(74-44)40(64)65)73-45(70-21-29(55)56)39(41(66)67)75-42-33(60)30(57)24(54)20-69-42/h8,23-28,30-39,42-45,53-54,57-63H,9-21H2,1-7H3,(H,55,56)(H,64,65)(H,66,67)
InChI KeySNRZYTINECPXAE-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
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Tetracarboxylic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Pyran
  • Oxane
  • Hydroxy acid
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Primary alcohol
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • 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 Point213 - 214 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP1.89ALOGPS
logP1.14ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)2.65ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area384.88 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity253.53 m³·mol⁻¹ChemAxon
Polarizability111.2 ųChemAxon
Number of Rings8ChemAxon
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]-351.07330932474
DeepCCS[M+Na]+325.09230932474
AllCCS[M+H]+322.232859911
AllCCS[M+H-H2O]+322.632859911
AllCCS[M+NH4]+321.832859911
AllCCS[M+Na]+321.632859911
AllCCS[M-H]-272.432859911
AllCCS[M+Na-2H]-278.632859911
AllCCS[M+HCOO]-285.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 10V, Positive-QTOFsplash10-0avr-5300306609-285ebac95fbc52e51e0e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 20V, Positive-QTOFsplash10-0lg0-4200409503-8dfdef5160548b0980942016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 40V, Positive-QTOFsplash10-0ce9-2400819501-1f2f40e3a32f8aef9f552016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 10V, Negative-QTOFsplash10-0170-9411001116-b50f2f7edf4e0e3bc07d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 20V, Negative-QTOFsplash10-014i-9400114323-c5d745a412e395cd116f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 40V, Negative-QTOFsplash10-014l-8611309402-ececc2a77a2fa954a8652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 10V, Positive-QTOFsplash10-000i-9200101113-3a9c9fd4d6add3c79add2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 20V, Positive-QTOFsplash10-002k-5700300903-ed545e54ebc924cd62ed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 40V, Positive-QTOFsplash10-00ks-5800405901-e4b49eb4fda678114ab12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 10V, Negative-QTOFsplash10-004r-9200000012-662d2d405e1745d352782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 20V, Negative-QTOFsplash10-0563-9500000600-efed8185655edec99dc62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Betavulgaroside IX 40V, Negative-QTOFsplash10-01r2-5900000100-8ff04bf3923b89649b302021-09-24Wishart 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 IDFDB013442
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751631
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1846041
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.