MiMeDB: Showing metabocard for Tuberoside (MMDBc0005905)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:19:19 UTC

Update Date

2022-12-15 22:51:43 UTC

Metabolite ID

MMDBc0005905

Metabolite Identification

Common Name

Tuberoside

Description

2-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-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 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. Based on a literature review very few articles have been published on 2-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-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.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101192D          

 56 60  0  0  1  0            999 V2000
    9.0819    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5680   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6604   -1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    1.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428    2.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -1.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -0.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  6  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  6  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  2  0  0  0  0
 23  9  1  0  0  0  0
 23 20  1  1  0  0  0
 24 10  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  5  1  1  0  0  0
 32 13  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33  6  1  1  0  0  0
 33 14  1  0  0  0  0
 33 25  1  0  0  0  0
 34 16  1  0  0  0  0
 34 27  1  0  0  0  0
 34 33  1  0  0  0  0
 35 17  1  0  0  0  0
 27 36  1  1  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 34 40  1  6  0  0  0
 21 41  1  1  0  0  0
 41 31  1  0  0  0  0
 42 26  1  0  0  0  0
 42 31  1  0  0  0  0
 43  7  1  0  0  0  0
 44  8  1  0  0  0  0
 19 45  1  1  0  0  0
 20 46  1  1  0  0  0
 21 47  1  6  0  0  0
 23 48  1  6  0  0  0
 24 49  1  6  0  0  0
 25 50  1  6  0  0  0
 51 26  1  0  0  0  0
 27 52  1  6  0  0  0
 53 28  1  0  0  0  0
 54 29  1  0  0  0  0
 55 30  1  0  0  0  0
 56 31  1  0  0  0  0
M  END


  Mrv1652305152101192D          

 56 60  0  0  1  0            999 V2000
    9.0819    0.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583    0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5680   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6604   -1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    1.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428    2.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    3.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -1.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -0.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074    1.2144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19  3  1  6  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20  4  1  6  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 15  2  0  0  0  0
 23  9  1  0  0  0  0
 23 20  1  1  0  0  0
 24 10  1  0  0  0  0
 24 22  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26 17  1  0  0  0  0
 27 15  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32  5  1  1  0  0  0
 32 13  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33  6  1  1  0  0  0
 33 14  1  0  0  0  0
 33 25  1  0  0  0  0
 34 16  1  0  0  0  0
 34 27  1  0  0  0  0
 34 33  1  0  0  0  0
 35 17  1  0  0  0  0
 27 36  1  1  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 34 40  1  6  0  0  0
 21 41  1  1  0  0  0
 41 31  1  0  0  0  0
 42 26  1  0  0  0  0
 42 31  1  0  0  0  0
 43  7  1  0  0  0  0
 44  8  1  0  0  0  0
 19 45  1  1  0  0  0
 20 46  1  1  0  0  0
 21 47  1  6  0  0  0
 23 48  1  6  0  0  0
 24 49  1  6  0  0  0
 25 50  1  6  0  0  0
 51 26  1  0  0  0  0
 27 52  1  6  0  0  0
 53 28  1  0  0  0  0
 54 29  1  0  0  0  0
 55 30  1  0  0  0  0
 56 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005905

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3=C[C@@]([H])(O)[C@@]4(O)C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O)[C@]([H])(C)C(C)C

> <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+/t19-,20+,21-,23+,24-,25-,26?,27+,28?,29?,30?,31?,32+,33+,34-/m0/s1

> <INCHI_KEY>
OHZYISZWOVEBCJ-BEZDYUAISA-N

> <FORMULA>
C34H56O8

> <MOLECULAR_WEIGHT>
592.814

> <EXACT_MASS>
592.397518763

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.31441285456577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]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>
12.911012329441736

> <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-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      16.953   1.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.482   0.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.321   3.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.443  -0.901   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.427   2.056   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.927  -0.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.934  -1.807   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.105  -0.088   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.888   1.089   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.966  -2.349   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.457  -3.256   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.574  -2.714   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.621   0.183   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.137   0.454   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.404   0.818   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0      12.376   2.477   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      13.686   6.335   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      14.267   4.909   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      12.161   6.546   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.628   1.361   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      11.783   3.824   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.839   1.221   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.176   2.174   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.450  -2.078   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.646  -0.452   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.941  -2.985   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.411  -0.359   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.098  -1.265   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.881   2.267   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7    8   19   43                                                  
CONECT    8    7   20   44                                                  
CONECT    9   10   23                                                       
CONECT   10    9   24                                                       
CONECT   11   14   21                                                       
CONECT   12   13   25                                                       
CONECT   13   12   32                                                       
CONECT   14   11   33                                                       
CONECT   15   22   27                                                       
CONECT   16   21   34                                                       
CONECT   17   26   35                                                       
CONECT   18    1    2   19                                                  
CONECT   19    3    7   18   45                                             
CONECT   20    4    8   23   46                                             
CONECT   21   11   16   41   47                                             
CONECT   22   15   24   25                                                  
CONECT   23    9   20   32   48                                             
CONECT   24   10   22   32   49                                             
CONECT   25   12   22   33   50                                             
CONECT   26   17   28   42   51                                             
CONECT   27   15   34   36   52                                             
CONECT   28   26   29   37   53                                             
CONECT   29   28   30   38   54                                             
CONECT   30   29   31   39   55                                             
CONECT   31   30   41   42   56                                             
CONECT   32    5   13   23   24                                             
CONECT   33    6   14   25   34                                             
CONECT   34   16   27   33   40                                             
CONECT   35   17                                                            
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   34                                                            
CONECT   41   21   31                                                       
CONECT   42   26   31                                                       
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

Synonyms

Value	Source
(2alpha, 3beta, 5alpha, 25S)-2,3,27-Trihydroxyspirostane 3-O-alpha-L-rhamnopyranoyl-(1-2)-O-(alpha-L-rhamnopyranoyl-(1-4))-beta-D-glucopyranoside	MeSH

Molecular Formula

C₃₄H₅₆O₈

Average Mass

592.814

Monoisotopic Mass

592.397518763

IUPAC Name

2-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3=C[C@@]([H])(O)[C@@]4(O)C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC1([H])OC([H])(CO)C([H])(O)C([H])(O)C1([H])O)[C@]([H])(C)C(C)C

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+/t19-,20+,21-,23+,24-,25-,26?,27+,28?,29?,30?,31?,32+,33+,34-/m0/s1

InChI Key

OHZYISZWOVEBCJ-BEZDYUAISA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal 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 Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	2.91	ALOGPS
logP	3.12	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	161.39 m³·mol⁻¹	ChemAxon
Polarizability	68.31 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	140.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	83.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	670.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	709.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	731.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	153.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3503.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	106.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	320.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	608.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	161.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	160.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	217.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	8.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	162.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	219.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	486.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1756.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1280.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Tuberoside_TMS_1	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1351.63
Gas Chromatography	Tuberoside_TMS_2	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2144.97
Gas Chromatography	Tuberoside_TMS_3	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2717.71
Gas Chromatography	Tuberoside_TMS_4	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2446.32
Gas Chromatography	Tuberoside_TMS_5	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1906.79
Gas Chromatography	Tuberoside_TMS_6	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	696.121
Gas Chromatography	Tuberoside_TMS_7	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	3326.39
Gas Chromatography	Tuberoside_TMS_8	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2405.01
Gas Chromatography	Tuberoside_TMS_9	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	3798.54
Gas Chromatography	Tuberoside_TMS_10	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1735.02
Gas Chromatography	Tuberoside_TMS_11	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	660.07
Gas Chromatography	Tuberoside_TMS_12	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1752.81
Gas Chromatography	Tuberoside_TMS_13	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	3003.44
Gas Chromatography	Tuberoside_TMS_14	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1731.78
Gas Chromatography	Tuberoside_TMS_15	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2747.98
Gas Chromatography	Tuberoside_TMS_16	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2265.87
Gas Chromatography	Tuberoside_TMS_17	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1823.66
Gas Chromatography	Tuberoside_TMS_18	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2108.29
Gas Chromatography	Tuberoside_TMS_19	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1986.85
Gas Chromatography	Tuberoside_TMS_20	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2450.75
Gas Chromatography	Tuberoside_TMS_21	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1665.9
Gas Chromatography	Tuberoside_TMS_22	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1333.74
Gas Chromatography	Tuberoside_TMS_23	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	3000.82
Gas Chromatography	Tuberoside_TMS_24	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1756.4
Gas Chromatography	Tuberoside_TMS_25	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2509.73
Gas Chromatography	Tuberoside_TMS_26	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1057.72
Gas Chromatography	Tuberoside_TMS_27	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1506.45
Gas Chromatography	Tuberoside_TMS_28	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2527.71
Gas Chromatography	Tuberoside_TMS_29	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	926.855
Gas Chromatography	Tuberoside_TMS_30	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2460.55
Gas Chromatography	Tuberoside_TMS_31	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2901.77
Gas Chromatography	Tuberoside_TMS_32	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	702.241
Gas Chromatography	Tuberoside_TMS_33	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2082.24
Gas Chromatography	Tuberoside_TMS_34	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1498.18
Gas Chromatography	Tuberoside_TMS_35	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1471.02
Gas Chromatography	Tuberoside_TMS_36	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1891.02
Gas Chromatography	Tuberoside_TMS_37	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	3307.34
Gas Chromatography	Tuberoside_TMS_38	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1722.67
Gas Chromatography	Tuberoside_TMS_39	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2429.18
Gas Chromatography	Tuberoside_TMS_40	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2137.05
Gas Chromatography	Tuberoside_TMS_41	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	902.98
Gas Chromatography	Tuberoside_TMS_42	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2370.79
Gas Chromatography	Tuberoside_TMS_43	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1423.02
Gas Chromatography	Tuberoside_TMS_44	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2308.88
Gas Chromatography	Tuberoside_TMS_45	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1752.85
Gas Chromatography	Tuberoside_TMS_46	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1531.14
Gas Chromatography	Tuberoside_TMS_47	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1956.64
Gas Chromatography	Tuberoside_TMS_48	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2286.01
Gas Chromatography	Tuberoside_TMS_49	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	3053.82
Gas Chromatography	Tuberoside_TMS_50	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2034.88
Gas Chromatography	Tuberoside_TMS_51	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1886.24
Gas Chromatography	Tuberoside_TMS_52	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	-170.115
Gas Chromatography	Tuberoside_TMS_53	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	3138.95
Gas Chromatography	Tuberoside_TMS_54	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	1633.27
Gas Chromatography	Tuberoside_TMS_55	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2200.46
Gas Chromatography	Tuberoside_TMS_56	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard non polar	2025-10-23	2508.68
Gas Chromatography	Tuberoside_TMS_1	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2283.42
Gas Chromatography	Tuberoside_TMS_2	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1589.78
Gas Chromatography	Tuberoside_TMS_3	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1657.74
Gas Chromatography	Tuberoside_TMS_4	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2771.53
Gas Chromatography	Tuberoside_TMS_5	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	852.71
Gas Chromatography	Tuberoside_TMS_6	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2630.35
Gas Chromatography	Tuberoside_TMS_7	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3396.78
Gas Chromatography	Tuberoside_TMS_8	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3052.89
Gas Chromatography	Tuberoside_TMS_9	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2185.99
Gas Chromatography	Tuberoside_TMS_10	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2389.12
Gas Chromatography	Tuberoside_TMS_11	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2893.43
Gas Chromatography	Tuberoside_TMS_12	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3287.98
Gas Chromatography	Tuberoside_TMS_13	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	-558.996
Gas Chromatography	Tuberoside_TMS_14	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1576.76
Gas Chromatography	Tuberoside_TMS_15	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	4326.95
Gas Chromatography	Tuberoside_TMS_16	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1663.73
Gas Chromatography	Tuberoside_TMS_17	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2367.83
Gas Chromatography	Tuberoside_TMS_18	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	722.397
Gas Chromatography	Tuberoside_TMS_19	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3151.61
Gas Chromatography	Tuberoside_TMS_20	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1722.59
Gas Chromatography	Tuberoside_TMS_21	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1201.01
Gas Chromatography	Tuberoside_TMS_22	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1823.02
Gas Chromatography	Tuberoside_TMS_23	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3276.94
Gas Chromatography	Tuberoside_TMS_24	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1572.54
Gas Chromatography	Tuberoside_TMS_25	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2550.83
Gas Chromatography	Tuberoside_TMS_26	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1245.12
Gas Chromatography	Tuberoside_TMS_27	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2742.05
Gas Chromatography	Tuberoside_TMS_28	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2260.24
Gas Chromatography	Tuberoside_TMS_29	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	759.832
Gas Chromatography	Tuberoside_TMS_30	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3486.56
Gas Chromatography	Tuberoside_TMS_31	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1907.57
Gas Chromatography	Tuberoside_TMS_32	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2288.33
Gas Chromatography	Tuberoside_TMS_33	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1945.27
Gas Chromatography	Tuberoside_TMS_34	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2546.73
Gas Chromatography	Tuberoside_TMS_35	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1437.46
Gas Chromatography	Tuberoside_TMS_36	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	834.585
Gas Chromatography	Tuberoside_TMS_37	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2547.91
Gas Chromatography	Tuberoside_TMS_38	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	664.433
Gas Chromatography	Tuberoside_TMS_39	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3051.43
Gas Chromatography	Tuberoside_TMS_40	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2682.81
Gas Chromatography	Tuberoside_TMS_41	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1667.88
Gas Chromatography	Tuberoside_TMS_42	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1681.33
Gas Chromatography	Tuberoside_TMS_43	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2367.85
Gas Chromatography	Tuberoside_TMS_44	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3911.43
Gas Chromatography	Tuberoside_TMS_45	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2746.53
Gas Chromatography	Tuberoside_TMS_46	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3103.05
Gas Chromatography	Tuberoside_TMS_47	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1546.43
Gas Chromatography	Tuberoside_TMS_48	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3574.71
Gas Chromatography	Tuberoside_TMS_49	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1498.72
Gas Chromatography	Tuberoside_TMS_50	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2791.31
Gas Chromatography	Tuberoside_TMS_51	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O[Si](C)(C)C)[C@@]4(O)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3024.22
Gas Chromatography	Tuberoside_TMS_52	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	867.441
Gas Chromatography	Tuberoside_TMS_53	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	1907.65
Gas Chromatography	Tuberoside_TMS_54	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	3699.06
Gas Chromatography	Tuberoside_TMS_55	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O[Si](C)(C)C)C[C@@H](OC5OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	2071.25
Gas Chromatography	Tuberoside_TMS_56	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](OC5OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	standard polar	2025-10-23	4930.6

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction
Eukaryota/Fungi	Basidiomycota	2	Human feces

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584558

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Tuberoside (MMDBc0005905)

MOL for #<Metabolite:0x00007f9ad9476dc0>

3D MOL for #<Metabolite:0x00007f9ad9476dc0>

3D SDF for #<Metabolite:0x00007f9ad9476dc0>

3D-SDF for #<Metabolite:0x00007f9ad9476dc0>

PDB for #<Metabolite:0x00007f9ad9476dc0>

3D PDB for #<Metabolite:0x00007f9ad9476dc0>

SMILES for #<Metabolite:0x00007f9ad9476dc0>

INCHI for #<Metabolite:0x00007f9ad9476dc0>

Structure for #<Metabolite:0x00007f9ad9476dc0>

3D Structure for #<Metabolite:0x00007f9ad9476dc0>