Hmdb loader

Showing metabocard for Tuberoside (HMDB0039054)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:24:26 UTC
Update Date2022-03-07 02:56:03 UTC
HMDB IDHMDB0039054
Secondary Accession Numbers
  • HMDB39054
Metabolite Identification
Common NameTuberoside
DescriptionTuberoside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Tuberoside is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863304
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039054 (Tuberoside)


  Mrv0541 02241217022D          

 42 46  0  0  0  0            999 V2000
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   -0.8582   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -2.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -1.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -2.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1133    2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4779    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0039054 (Tuberoside)

HMDB0039054
     RDKit          3D
Tuberoside
 98102  0  0  0  0  0  0  0  0999 V2000
   10.0661    0.9354    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 98  1  0
M  END
Download

3D SDF for HMDB0039054 (Tuberoside)


  Mrv0541 02241217022D          

 42 46  0  0  0  0            999 V2000
   -0.8582    0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714    0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -2.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991   -1.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -2.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1422   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1133    2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960    1.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5738   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -0.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430    1.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8549   -1.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271   -2.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 32  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039054

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+

> <INCHI_KEY>
OHZYISZWOVEBCJ-BQYQJAHWSA-N

> <FORMULA>
C34H56O8

> <MOLECULAR_WEIGHT>
592.8036

> <EXACT_MASS>
592.397518768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
68.68785396662363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.1160609066666676

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.911012329441732

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.161226912779597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415645798

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
161.387

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039054 (Tuberoside)

HMDB0039054
     RDKit          3D
Tuberoside
 98102  0  0  0  0  0  0  0  0999 V2000
   10.0661    0.9354    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    0.7178    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1449    0.8518   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695   -0.6403    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358   -0.7212    2.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -1.0835    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723   -0.3338   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -0.8751   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570   -0.8267   -2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252   -0.0267   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683    1.4553   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    1.8163   -1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    0.9473   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    0.9760   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    2.1098   -0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    2.1920   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    2.3557   -1.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    1.0083    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6332    1.0643    1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5867    1.0898    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -0.1799    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473   -0.1804    0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5592   -0.1967    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    0.9452    1.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6152    0.6910    0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3640    2.0138    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6810    1.8248    0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3667   -0.2124    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5387   -0.6185    0.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5414   -1.4277    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2844   -2.5953    1.8087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3282   -1.4720    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6244   -1.8061   -0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5814   -1.4342    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684   -1.3895    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249   -0.2456   -0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -0.4269   -1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -0.3170   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -1.4105    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236   -1.3265    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -0.4203   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888   -0.9609   -2.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9484    0.6954    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1130    0.2320    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1052    1.9883    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    1.5167    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2338    0.9376   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8382   -0.0168   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323    1.7603   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0747   -1.3707    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9956    0.2820    3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823   -1.2208    2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688   -1.2668    3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -2.1187    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887    0.6865   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036   -1.8969   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6752   -0.6334   -2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412   -1.8301   -3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -0.0653   -3.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    0.0200    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    1.6299   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    2.1051   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    1.5560   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    2.9020   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    1.1594    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    3.0354   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    3.0831    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9916    3.2803   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    1.4416    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    1.5390   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8274    1.8431    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348   -0.1945    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908   -0.2048    2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472    0.2902   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4368    2.4757    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8868    2.7447   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7155    1.2379   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9046   -2.2421    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2626   -2.3756   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5173   -2.3221   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.3454   -2.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.2383   -3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -1.9250   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 15 66  1  0
 16 67  1  0
 17 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 23 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
M  END
Download

PDB for HMDB0039054 (Tuberoside)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.602   0.788   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.602  -0.752   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.933   0.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.267  -0.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.267  -2.296   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.931  -3.068   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.602  -2.291   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.602  -3.830   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -5.598  -3.063   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.265  -4.597   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.265  -3.063   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.071  -2.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.811   3.835   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.899   2.745   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.359   3.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.828   4.546   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.551   3.094   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.392   1.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.063   2.327   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.268   1.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.268   0.018   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.071  -0.746   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.392   0.026   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.862  -0.449   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.765   0.798   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.857   2.042   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.349   3.525   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.262   4.612   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.929   2.293   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.449   1.967   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.980   0.475   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.927  -2.296   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.927  -0.762   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.264   0.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.600  -0.762   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.600  -2.306   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.264  -3.068   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.264   1.544   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.600   2.316   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.929   0.005   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.929  -3.073   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -8.264  -4.612   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   21                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8   11                                             
CONECT    8    7                                                            
CONECT    9    5   32                                                       
CONECT   10   11                                                            
CONECT   11    7   10   12                                                  
CONECT   12   11   22                                                       
CONECT   13   14   27                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19   23   26                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    2   20   22                                                  
CONECT   22   12   21   23                                                  
CONECT   23   18   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   18   25   27                                                  
CONECT   27   13   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   15   29   31                                                  
CONECT   31   30                                                            
CONECT   32    9   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   32   36   42                                                  
CONECT   38   34   39                                                       
CONECT   39   38                                                            
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   37                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END
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3D PDB for HMDB0039054 (Tuberoside)

COMPND    HMDB0039054
HETATM    1  C1  UNL     1      10.066   0.935   1.596  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.764   0.718   0.806  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.145   0.852  -0.653  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.269  -0.640   1.154  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.036  -0.721   2.648  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.067  -1.083   0.397  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.372  -0.334  -0.442  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.146  -0.875  -1.181  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.557  -0.827  -2.629  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.025  -0.027  -0.771  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.168   1.455  -1.143  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.745   1.816  -1.632  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.987   0.947  -0.702  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.558   0.976  -0.662  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.093   2.110  -0.587  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.592   2.192  -0.538  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.177   2.356  -1.764  1.00  0.00           O  
HETATM   18  C17 UNL     1      -2.119   1.008   0.255  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.633   1.064   1.581  1.00  0.00           O  
HETATM   20  C18 UNL     1      -3.587   1.090   0.326  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.276  -0.180   0.737  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.547  -0.180   0.172  1.00  0.00           O  
HETATM   23  C20 UNL     1      -6.559  -0.197   1.127  1.00  0.00           C  
HETATM   24  O4  UNL     1      -7.322   0.945   1.012  1.00  0.00           O  
HETATM   25  C21 UNL     1      -8.615   0.691   0.568  1.00  0.00           C  
HETATM   26  C22 UNL     1      -9.364   2.014   0.536  1.00  0.00           C  
HETATM   27  O5  UNL     1     -10.681   1.825   0.094  1.00  0.00           O  
HETATM   28  C23 UNL     1      -9.367  -0.212   1.532  1.00  0.00           C  
HETATM   29  O6  UNL     1     -10.539  -0.618   0.936  1.00  0.00           O  
HETATM   30  C24 UNL     1      -8.541  -1.428   1.876  1.00  0.00           C  
HETATM   31  O7  UNL     1      -9.284  -2.595   1.809  1.00  0.00           O  
HETATM   32  C25 UNL     1      -7.328  -1.472   0.977  1.00  0.00           C  
HETATM   33  O8  UNL     1      -7.624  -1.806  -0.324  1.00  0.00           O  
HETATM   34  C26 UNL     1      -3.581  -1.434   0.367  1.00  0.00           C  
HETATM   35  C27 UNL     1      -2.068  -1.390   0.495  1.00  0.00           C  
HETATM   36  C28 UNL     1      -1.625  -0.246  -0.401  1.00  0.00           C  
HETATM   37  C29 UNL     1      -2.450  -0.427  -1.688  1.00  0.00           C  
HETATM   38  C30 UNL     1      -0.189  -0.317  -0.711  1.00  0.00           C  
HETATM   39  C31 UNL     1       0.540  -1.411   0.014  1.00  0.00           C  
HETATM   40  C32 UNL     1       2.024  -1.326   0.017  1.00  0.00           C  
HETATM   41  C33 UNL     1       2.620  -0.420  -1.035  1.00  0.00           C  
HETATM   42  C34 UNL     1       2.289  -0.961  -2.361  1.00  0.00           C  
HETATM   43  H1  UNL     1      10.948   0.695   0.952  1.00  0.00           H  
HETATM   44  H2  UNL     1      10.113   0.232   2.456  1.00  0.00           H  
HETATM   45  H3  UNL     1      10.105   1.988   1.948  1.00  0.00           H  
HETATM   46  H4  UNL     1       8.067   1.517   1.054  1.00  0.00           H  
HETATM   47  H5  UNL     1      10.234   0.938  -0.729  1.00  0.00           H  
HETATM   48  H6  UNL     1       8.838  -0.017  -1.273  1.00  0.00           H  
HETATM   49  H7  UNL     1       8.732   1.760  -1.134  1.00  0.00           H  
HETATM   50  H8  UNL     1       9.075  -1.371   0.906  1.00  0.00           H  
HETATM   51  H9  UNL     1       7.996   0.282   3.121  1.00  0.00           H  
HETATM   52  H10 UNL     1       7.082  -1.221   2.899  1.00  0.00           H  
HETATM   53  H11 UNL     1       8.869  -1.267   3.148  1.00  0.00           H  
HETATM   54  H12 UNL     1       6.687  -2.119   0.513  1.00  0.00           H  
HETATM   55  H13 UNL     1       6.689   0.686  -0.589  1.00  0.00           H  
HETATM   56  H14 UNL     1       5.004  -1.897  -0.800  1.00  0.00           H  
HETATM   57  H15 UNL     1       6.675  -0.633  -2.733  1.00  0.00           H  
HETATM   58  H16 UNL     1       5.441  -1.830  -3.086  1.00  0.00           H  
HETATM   59  H17 UNL     1       5.093  -0.065  -3.241  1.00  0.00           H  
HETATM   60  H18 UNL     1       4.078   0.020   0.388  1.00  0.00           H  
HETATM   61  H19 UNL     1       4.916   1.630  -1.904  1.00  0.00           H  
HETATM   62  H20 UNL     1       4.363   2.105  -0.289  1.00  0.00           H  
HETATM   63  H21 UNL     1       2.694   1.556  -2.694  1.00  0.00           H  
HETATM   64  H22 UNL     1       2.572   2.902  -1.481  1.00  0.00           H  
HETATM   65  H23 UNL     1       2.459   1.159   0.325  1.00  0.00           H  
HETATM   66  H24 UNL     1       0.444   3.035  -0.560  1.00  0.00           H  
HETATM   67  H25 UNL     1      -1.834   3.083   0.077  1.00  0.00           H  
HETATM   68  H26 UNL     1      -1.992   3.280  -2.065  1.00  0.00           H  
HETATM   69  H27 UNL     1      -2.295   1.442   2.199  1.00  0.00           H  
HETATM   70  H28 UNL     1      -4.048   1.539  -0.574  1.00  0.00           H  
HETATM   71  H29 UNL     1      -3.827   1.843   1.140  1.00  0.00           H  
HETATM   72  H30 UNL     1      -4.435  -0.195   1.855  1.00  0.00           H  
HETATM   73  H31 UNL     1      -6.091  -0.205   2.133  1.00  0.00           H  
HETATM   74  H32 UNL     1      -8.647   0.290  -0.468  1.00  0.00           H  
HETATM   75  H33 UNL     1      -9.437   2.476   1.541  1.00  0.00           H  
HETATM   76  H34 UNL     1      -8.887   2.745  -0.149  1.00  0.00           H  
HETATM   77  H35 UNL     1     -10.716   1.238  -0.706  1.00  0.00           H  
HETATM   78  H36 UNL     1      -9.597   0.409   2.429  1.00  0.00           H  
HETATM   79  H37 UNL     1     -10.376  -1.507   0.503  1.00  0.00           H  
HETATM   80  H38 UNL     1      -8.174  -1.279   2.918  1.00  0.00           H  
HETATM   81  H39 UNL     1      -9.181  -3.124   2.638  1.00  0.00           H  
HETATM   82  H40 UNL     1      -6.661  -2.295   1.371  1.00  0.00           H  
HETATM   83  H41 UNL     1      -6.985  -1.384  -0.964  1.00  0.00           H  
HETATM   84  H42 UNL     1      -3.854  -1.839  -0.627  1.00  0.00           H  
HETATM   85  H43 UNL     1      -3.905  -2.242   1.089  1.00  0.00           H  
HETATM   86  H44 UNL     1      -1.672  -2.347   0.149  1.00  0.00           H  
HETATM   87  H45 UNL     1      -1.795  -1.252   1.553  1.00  0.00           H  
HETATM   88  H46 UNL     1      -3.471  -0.085  -1.605  1.00  0.00           H  
HETATM   89  H47 UNL     1      -2.360  -1.506  -1.958  1.00  0.00           H  
HETATM   90  H48 UNL     1      -1.928   0.165  -2.466  1.00  0.00           H  
HETATM   91  H49 UNL     1      -0.150  -0.589  -1.817  1.00  0.00           H  
HETATM   92  H50 UNL     1       0.140  -1.485   1.041  1.00  0.00           H  
HETATM   93  H51 UNL     1       0.263  -2.376  -0.495  1.00  0.00           H  
HETATM   94  H52 UNL     1       2.344  -0.925   1.009  1.00  0.00           H  
HETATM   95  H53 UNL     1       2.517  -2.322  -0.065  1.00  0.00           H  
HETATM   96  H54 UNL     1       3.167  -1.345  -2.958  1.00  0.00           H  
HETATM   97  H55 UNL     1       1.813  -0.238  -3.079  1.00  0.00           H  
HETATM   98  H56 UNL     1       1.687  -1.925  -2.291  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4   46
CONECT    3   47   48   49
CONECT    4    5    6   50
CONECT    5   51   52   53
CONECT    6    7    7   54
CONECT    7    8   55
CONECT    8    9   10   56
CONECT    9   57   58   59
CONECT   10   11   41   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   41   65
CONECT   14   15   15   38
CONECT   15   16   66
CONECT   16   17   18   67
CONECT   17   68
CONECT   18   19   20   36
CONECT   19   69
CONECT   20   21   70   71
CONECT   21   22   34   72
CONECT   22   23
CONECT   23   24   32   73
CONECT   24   25
CONECT   25   26   28   74
CONECT   26   27   75   76
CONECT   27   77
CONECT   28   29   30   78
CONECT   29   79
CONECT   30   31   32   80
CONECT   31   81
CONECT   32   33   82
CONECT   33   83
CONECT   34   35   84   85
CONECT   35   36   86   87
CONECT   36   37   38
CONECT   37   88   89   90
CONECT   38   39   91
CONECT   39   40   92   93
CONECT   40   41   94   95
CONECT   41   42
CONECT   42   96   97   98
END
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SMILES for HMDB0039054 (Tuberoside)

CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0039054 (Tuberoside)

InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC34H56O8
Average Molecular Weight592.8036
Monoisotopic Molecular Weight592.397518768
IUPAC Name2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({14-[(3E)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number140447-21-8
SMILES
CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C34H56O8/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-15-27(36)34(40)16-21(11-14-33(34,6)25(22)12-13-32(23,24)5)41-31-30(39)29(38)28(37)26(17-35)42-31/h7-8,15,18-21,23-31,35-40H,9-14,16-17H2,1-6H3/b8-7+
InChI KeyOHZYISZWOVEBCJ-BQYQJAHWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Ergostane-skeleton
  • Steroidal glycoside
  • Diterpenoid
  • 6-hydroxysteroid
  • Hydroxysteroid
  • 5-hydroxysteroid
  • Terpene glycoside
  • Delta-7-steroid
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Cyclic alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point245 - 247 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.027 g/LALOGPS
logP2.91ALOGPS
logP3.12ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.16ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area139.84 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity161.39 m³·mol⁻¹ChemAxon
Polarizability68.69 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+233.26331661259
DarkChem[M-H]-227.02931661259
DeepCCS[M-2H]-267.6130932474
DeepCCS[M+Na]+243.03430932474
AllCCS[M+H]+241.232859911
AllCCS[M+H-H2O]+240.332859911
AllCCS[M+NH4]+242.132859911
AllCCS[M+Na]+242.332859911
AllCCS[M-H]-223.132859911
AllCCS[M+Na-2H]-227.132859911
AllCCS[M+HCOO]-231.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TuberosideCC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O3359.7Standard polar33892256
TuberosideCC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O4120.9Standard non polar33892256
TuberosideCC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C4(O)CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O4593.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tuberoside,1TMS,isomer #1CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC21C4832.9Semi standard non polar33892256
Tuberoside,1TMS,isomer #2CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC21C4788.2Semi standard non polar33892256
Tuberoside,1TMS,isomer #3CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC21C4812.7Semi standard non polar33892256
Tuberoside,1TMS,isomer #4CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC21C4829.2Semi standard non polar33892256
Tuberoside,1TMS,isomer #5CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4817.9Semi standard non polar33892256
Tuberoside,1TMS,isomer #6CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4821.7Semi standard non polar33892256
Tuberoside,2TMS,isomer #1CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC21C4739.8Semi standard non polar33892256
Tuberoside,2TMS,isomer #10CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC21C4783.5Semi standard non polar33892256
Tuberoside,2TMS,isomer #11CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4767.5Semi standard non polar33892256
Tuberoside,2TMS,isomer #12CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4779.2Semi standard non polar33892256
Tuberoside,2TMS,isomer #13CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4782.7Semi standard non polar33892256
Tuberoside,2TMS,isomer #14CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4775.0Semi standard non polar33892256
Tuberoside,2TMS,isomer #15CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4786.8Semi standard non polar33892256
Tuberoside,2TMS,isomer #2CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC21C4756.7Semi standard non polar33892256
Tuberoside,2TMS,isomer #3CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC21C4762.9Semi standard non polar33892256
Tuberoside,2TMS,isomer #4CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4739.0Semi standard non polar33892256
Tuberoside,2TMS,isomer #5CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4738.7Semi standard non polar33892256
Tuberoside,2TMS,isomer #6CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC21C4709.6Semi standard non polar33892256
Tuberoside,2TMS,isomer #7CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC21C4711.9Semi standard non polar33892256
Tuberoside,2TMS,isomer #8CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4685.4Semi standard non polar33892256
Tuberoside,2TMS,isomer #9CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4683.7Semi standard non polar33892256
Tuberoside,3TMS,isomer #1CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC21C4624.6Semi standard non polar33892256
Tuberoside,3TMS,isomer #10CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4611.5Semi standard non polar33892256
Tuberoside,3TMS,isomer #11CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC21C4580.3Semi standard non polar33892256
Tuberoside,3TMS,isomer #12CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4549.5Semi standard non polar33892256
Tuberoside,3TMS,isomer #13CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4567.2Semi standard non polar33892256
Tuberoside,3TMS,isomer #14CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4548.0Semi standard non polar33892256
Tuberoside,3TMS,isomer #15CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4545.6Semi standard non polar33892256
Tuberoside,3TMS,isomer #16CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4551.4Semi standard non polar33892256
Tuberoside,3TMS,isomer #17CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4700.6Semi standard non polar33892256
Tuberoside,3TMS,isomer #18CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4682.6Semi standard non polar33892256
Tuberoside,3TMS,isomer #19CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4687.0Semi standard non polar33892256
Tuberoside,3TMS,isomer #2CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC21C4615.5Semi standard non polar33892256
Tuberoside,3TMS,isomer #20CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4689.9Semi standard non polar33892256
Tuberoside,3TMS,isomer #3CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4575.1Semi standard non polar33892256
Tuberoside,3TMS,isomer #4CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4592.6Semi standard non polar33892256
Tuberoside,3TMS,isomer #5CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC21C4643.5Semi standard non polar33892256
Tuberoside,3TMS,isomer #6CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4615.9Semi standard non polar33892256
Tuberoside,3TMS,isomer #7CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4631.2Semi standard non polar33892256
Tuberoside,3TMS,isomer #8CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4613.0Semi standard non polar33892256
Tuberoside,3TMS,isomer #9CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4616.0Semi standard non polar33892256
Tuberoside,4TMS,isomer #1CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CCC4(C)C3CCC21C4507.4Semi standard non polar33892256
Tuberoside,4TMS,isomer #10CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4523.5Semi standard non polar33892256
Tuberoside,4TMS,isomer #11CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4463.6Semi standard non polar33892256
Tuberoside,4TMS,isomer #12CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4442.0Semi standard non polar33892256
Tuberoside,4TMS,isomer #13CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4449.3Semi standard non polar33892256
Tuberoside,4TMS,isomer #14CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4449.2Semi standard non polar33892256
Tuberoside,4TMS,isomer #15CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4611.2Semi standard non polar33892256
Tuberoside,4TMS,isomer #2CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4472.8Semi standard non polar33892256
Tuberoside,4TMS,isomer #3CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4493.4Semi standard non polar33892256
Tuberoside,4TMS,isomer #4CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4462.5Semi standard non polar33892256
Tuberoside,4TMS,isomer #5CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4461.9Semi standard non polar33892256
Tuberoside,4TMS,isomer #6CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O[Si](C)(C)C)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4461.3Semi standard non polar33892256
Tuberoside,4TMS,isomer #7CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CCC4(C)C3CCC21C4543.5Semi standard non polar33892256
Tuberoside,4TMS,isomer #8CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4520.7Semi standard non polar33892256
Tuberoside,4TMS,isomer #9CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C)C4(O)CC(OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CCC4(C)C3CCC21C4528.2Semi standard non polar33892256
Tuberoside,1TBDMS,isomer #1CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O)CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC21C5050.3Semi standard non polar33892256
Tuberoside,1TBDMS,isomer #2CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C(C)(C)C)CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC21C5017.6Semi standard non polar33892256
Tuberoside,1TBDMS,isomer #3CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC21C5035.3Semi standard non polar33892256
Tuberoside,1TBDMS,isomer #4CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC21C5058.5Semi standard non polar33892256
Tuberoside,1TBDMS,isomer #5CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC21C5046.9Semi standard non polar33892256
Tuberoside,1TBDMS,isomer #6CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C5053.3Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #1CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC21C5176.7Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #10CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC21C5235.7Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #11CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC21C5215.8Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #12CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C5232.5Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #13CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC21C5240.0Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #14CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C5232.7Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #15CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C5239.3Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #2CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O)CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC21C5189.7Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #3CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O)CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC21C5199.1Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #4CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC21C5167.3Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #5CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O[Si](C)(C)C(C)(C)C)C4(O)CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C5184.7Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #6CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C(C)(C)C)CC(OC5OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C5O)CCC4(C)C3CCC21C5140.4Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #7CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C(C)(C)C)CC(OC5OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C5O)CCC4(C)C3CCC21C5153.9Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #8CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C(C)(C)C)CC(OC5OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C5O)CCC4(C)C3CCC21C5122.1Semi standard non polar33892256
Tuberoside,2TBDMS,isomer #9CC(C)C(C)/C=C/C(C)C1CCC2C3=CC(O)C4(O[Si](C)(C)C(C)(C)C)CC(OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C5139.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0209-3326190000-033db797423b2ea987182017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (1 TMS) - 70eV, Positivesplash10-0075-5410209000-267d2cfecb7eae870eaf2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS ("Tuberoside,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tuberoside GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 10V, Positive-QTOFsplash10-01qc-2001970000-28548a586dd6b7a04ac82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 20V, Positive-QTOFsplash10-01q9-4204900000-f556b855fc422bb810fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 40V, Positive-QTOFsplash10-01qa-7397800000-c18ea6d8aac32874407f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 10V, Negative-QTOFsplash10-002f-1200890000-e2c4c209028c0e6e5a1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 20V, Negative-QTOFsplash10-004i-1200920000-8a8f1ff3217148cbe0792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 40V, Negative-QTOFsplash10-01t9-4003900000-351a0b4311d40865d00d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 10V, Positive-QTOFsplash10-0006-0000290000-733638a6698bda96c0832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 20V, Positive-QTOFsplash10-0a5c-9231370000-be81e3c159cee68a26aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 40V, Positive-QTOFsplash10-05o0-9211110000-1eb5e87cf1bf0114c6cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 10V, Negative-QTOFsplash10-0006-0000090000-bc6e0cea8855caea68ff2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 20V, Negative-QTOFsplash10-002f-4000890000-bc7057958b6fcbec64682021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tuberoside 40V, Negative-QTOFsplash10-0a73-9000230000-0e4c5e15c3eecde884ed2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB018552
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752530
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.