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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:12 UTC

Update Date

2022-03-07 02:52:30 UTC

HMDB ID

HMDB0030337

Secondary Accession Numbers

HMDB30337

Metabolite Identification

Common Name

Torvoside G

Description

Torvoside G, also known as tag(45:0) or triacylglycerol, belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Torvoside G.

Structure

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

  Mrv0541 05061305102D          

 43 48  0  0  0  0            999 V2000
    0.0794   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2989   -0.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    1.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -0.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -1.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7486    0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -0.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 18  1  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  1  0  0  0  0
 19  2  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 22  7  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  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  3  1  0  0  0  0
 32 11  1  0  0  0  0
 32 20  1  0  0  0  0
 32 23  1  0  0  0  0
 33  4  1  0  0  0  0
 33 12  1  0  0  0  0
 33 24  1  0  0  0  0
 33 27  1  0  0  0  0
 34 13  1  0  0  0  0
 34 19  1  0  0  0  0
 35 16  1  0  0  0  0
 36 21  2  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40  5  1  0  0  0  0
 40 34  1  0  0  0  0
 41 17  1  0  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 25  1  0  0  0  0
 43 34  1  0  0  0  0
M  END

HMDB0030337
     RDKit          3D
Torvoside G
 99104  0  0  0  0  0  0  0  0999 V2000
    0.9475    2.2204    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    1.5917    0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    0.2106    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -0.1398    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    0.3428   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    0.0121   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.4939   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.6430    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.2554    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592    0.7675    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606   -0.1830    1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -0.9750    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6256   -1.2038    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   -1.8311    3.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970   -0.5402    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089   -1.2863   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    0.9068   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537    1.0944   -1.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    1.7023    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    2.8201    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.1105    1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -0.3247    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.8684    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    0.8716   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    1.0467   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032    1.6167   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899    0.8441   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4753    0.3765   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3758   -0.6718   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0853   -1.3654    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2982   -1.3545    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 99  1  0
M  END

  Mrv0541 05061305102D          

 43 48  0  0  0  0            999 V2000
    0.0794   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6816   -1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6877    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9902   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3820   -0.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5581    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0570   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8390   -0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    2.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
 11  9  1  0  0  0  0
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 13  8  1  0  0  0  0
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 31 30  1  0  0  0  0
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 32 23  1  0  0  0  0
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 35 16  1  0  0  0  0
 36 21  2  0  0  0  0
 37 28  1  0  0  0  0
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 40  5  1  0  0  0  0
 40 34  1  0  0  0  0
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 42 31  1  0  0  0  0
 43 25  1  0  0  0  0
 43 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030337

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O9/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)8-13-34(40-5)19(2)27-25(43-34)15-24-22-7-6-20-14-21(36)9-11-32(20,3)23(22)10-12-33(24,27)4/h18-20,22-31,35,37-39H,6-17H2,1-5H3

> <INCHI_KEY>
BDENGJXHUIIQRH-UHFFFAOYSA-N

> <FORMULA>
C34H56O9

> <MOLECULAR_WEIGHT>
608.803

> <EXACT_MASS>
608.39243339

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
69.30856945305842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
3.2509730226666655

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200251468940024

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210973992393747

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411797095

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
159.0624

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030337
     RDKit          3D
Torvoside G
 99104  0  0  0  0  0  0  0  0999 V2000
    0.9475    2.2204    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    1.5917    0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    0.2106    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -0.1398    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    0.3428   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    0.0121   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.4939   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.6430    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.2554    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592    0.7675    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606   -0.1830    1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -0.9750    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6256   -1.2038    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   -1.8311    3.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970   -0.5402    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089   -1.2863   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    0.9068   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537    1.0944   -1.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    1.7023    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    2.8201    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.1105    1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -0.3247    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.8684    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    0.8716   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    1.0467   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032    1.6167   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899    0.8441   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4753    0.3765   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3758   -0.6718   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0853   -1.3654    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2982   -1.3545    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1683   -2.0750    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884   -1.0718    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442    0.0038    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212    1.2631    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -0.2146    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -1.4547   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -1.3828   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -0.3296   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    0.0796   -2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -0.8746   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.4669   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -1.6441   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.9056    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    2.3192    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    3.3024    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.3781    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -1.2168    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    1.4530   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -0.0099   -1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    0.3422   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -1.9790   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298   -1.9106    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -1.6604   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503    1.7455    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4508    0.2535    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    1.3872    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -1.9972    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3884   -1.8537    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0171   -0.2356    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452   -1.4149    3.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0919   -0.8177    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8785   -0.9437   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9068    1.4116   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    1.6891   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767    1.9880    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6329   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901   -1.1313    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161    1.8315    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    0.7479    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.7961   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    1.8145    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    1.6780   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    2.6853   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3659   -0.0352   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    1.5210   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1589    1.2597   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8672   -1.3485   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1705   -0.1599   -1.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6538   -2.9338    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8399   -2.5436    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4248   -1.6390    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380   -0.6865    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6558    1.2201    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    1.2212    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014    2.1757    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423   -0.2910    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -1.8748   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -2.2697    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -1.3192   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -2.3676   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    1.1161   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -0.6639   -2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    0.0177   -3.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -2.0008   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5789   -1.4916   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -2.0397   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 28  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
 10 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 29 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.148  -2.484   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.160   2.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.148   1.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.412   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.898   2.458   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.472  -2.957   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.942  -2.788   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.495  -0.181   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.209   0.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.617   1.274   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.678   0.934   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.086   1.443   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.824  -0.959   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.915  -1.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.642  -2.232   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.152   3.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.172  -0.166   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.157  -0.944   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.312   0.828   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.385  -1.717   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.827  -0.645   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.323  -1.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.235  -0.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.793  -1.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.313  -1.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.160   2.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.642   0.050   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.498   1.404   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.507  -0.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.178  -0.914   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.840  -0.151   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.766  -0.306   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.174   0.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.162  -0.196   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.481   4.484   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.358  -0.815   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.828   2.181   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.845  -0.899   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.187  -2.454   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.264   1.055   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.510  -0.929   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.831   1.389   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.781  -1.607   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   40                                                            
CONECT    6    7   20                                                       
CONECT    7    6   22                                                       
CONECT    8   13   18                                                       
CONECT    9   11   21                                                       
CONECT   10   12   23                                                       
CONECT   11    9   32                                                       
CONECT   12   10   33                                                       
CONECT   13    8   34                                                       
CONECT   14   20   21                                                       
CONECT   15   24   25                                                       
CONECT   16   26   35                                                       
CONECT   17   18   41                                                       
CONECT   18    1    8   17                                                  
CONECT   19    2   27   34                                                  
CONECT   20    6   14   32                                                  
CONECT   21    9   14   36                                                  
CONECT   22    7   23   24                                                  
CONECT   23   10   22   32                                                  
CONECT   24   15   22   33                                                  
CONECT   25   15   27   43                                                  
CONECT   26   16   28   42                                                  
CONECT   27   19   25   33                                                  
CONECT   28   26   29   37                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   41   42                                                  
CONECT   32    3   11   20   23                                             
CONECT   33    4   12   24   27                                             
CONECT   34   13   19   40   43                                             
CONECT   35   16                                                            
CONECT   36   21                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40    5   34                                                       
CONECT   41   17   31                                                       
CONECT   42   26   31                                                       
CONECT   43   25   34                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0030337
HETATM    1  C1  UNL     1       0.948   2.220   1.146  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.384   1.592   0.049  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.487   0.211   0.142  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.924  -0.140   0.241  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.669   0.343  -0.957  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.143   0.012  -0.909  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.371  -1.494  -0.830  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.844   0.643   0.253  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.194   0.255   0.174  1.00  0.00           O  
HETATM   10  C8  UNL     1       6.959   0.768   1.188  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.561  -0.183   1.983  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.479  -0.975   1.367  1.00  0.00           C  
HETATM   13  C10 UNL     1       9.626  -1.204   2.359  1.00  0.00           C  
HETATM   14  O4  UNL     1       9.036  -1.831   3.469  1.00  0.00           O  
HETATM   15  C11 UNL     1       8.997  -0.540   0.062  1.00  0.00           C  
HETATM   16  O5  UNL     1       8.409  -1.286  -0.986  1.00  0.00           O  
HETATM   17  C12 UNL     1       8.897   0.907  -0.253  1.00  0.00           C  
HETATM   18  O6  UNL     1       8.354   1.094  -1.537  1.00  0.00           O  
HETATM   19  C13 UNL     1       8.058   1.702   0.699  1.00  0.00           C  
HETATM   20  O7  UNL     1       7.536   2.820   0.059  1.00  0.00           O  
HETATM   21  O8  UNL     1      -0.209  -0.111   1.332  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.520  -0.325   1.012  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.406   0.868   1.018  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.182   0.872  -0.292  1.00  0.00           C  
HETATM   25  C17 UNL     1      -4.648   1.047  -0.027  1.00  0.00           C  
HETATM   26  C18 UNL     1      -5.403   1.617  -1.181  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.590   0.844  -1.615  1.00  0.00           C  
HETATM   28  C20 UNL     1      -7.475   0.377  -0.461  1.00  0.00           C  
HETATM   29  C21 UNL     1      -8.376  -0.672  -1.067  1.00  0.00           C  
HETATM   30  C22 UNL     1      -9.085  -1.365   0.034  1.00  0.00           C  
HETATM   31  O9  UNL     1     -10.298  -1.355   0.156  1.00  0.00           O  
HETATM   32  C23 UNL     1      -8.168  -2.075   0.973  1.00  0.00           C  
HETATM   33  C24 UNL     1      -7.288  -1.072   1.610  1.00  0.00           C  
HETATM   34  C25 UNL     1      -6.744   0.004   0.752  1.00  0.00           C  
HETATM   35  C26 UNL     1      -6.721   1.263   1.659  1.00  0.00           C  
HETATM   36  C27 UNL     1      -5.235  -0.215   0.532  1.00  0.00           C  
HETATM   37  C28 UNL     1      -4.884  -1.455  -0.168  1.00  0.00           C  
HETATM   38  C29 UNL     1      -3.847  -1.383  -1.213  1.00  0.00           C  
HETATM   39  C30 UNL     1      -2.797  -0.330  -1.059  1.00  0.00           C  
HETATM   40  C31 UNL     1      -2.409   0.080  -2.490  1.00  0.00           C  
HETATM   41  C32 UNL     1      -1.587  -0.875  -0.375  1.00  0.00           C  
HETATM   42  C33 UNL     1      -0.268  -0.467  -0.959  1.00  0.00           C  
HETATM   43  C34 UNL     1       0.360  -1.644  -1.597  1.00  0.00           C  
HETATM   44  H1  UNL     1       0.479   1.906   2.114  1.00  0.00           H  
HETATM   45  H2  UNL     1       2.025   2.319   1.157  1.00  0.00           H  
HETATM   46  H3  UNL     1       0.577   3.302   1.055  1.00  0.00           H  
HETATM   47  H4  UNL     1       2.346   0.378   1.127  1.00  0.00           H  
HETATM   48  H5  UNL     1       2.111  -1.217   0.468  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.605   1.453  -0.994  1.00  0.00           H  
HETATM   50  H7  UNL     1       2.293  -0.010  -1.925  1.00  0.00           H  
HETATM   51  H8  UNL     1       4.660   0.342  -1.833  1.00  0.00           H  
HETATM   52  H9  UNL     1       3.847  -1.979  -1.677  1.00  0.00           H  
HETATM   53  H10 UNL     1       4.130  -1.911   0.148  1.00  0.00           H  
HETATM   54  H11 UNL     1       5.463  -1.660  -1.026  1.00  0.00           H  
HETATM   55  H12 UNL     1       4.750   1.745   0.233  1.00  0.00           H  
HETATM   56  H13 UNL     1       4.451   0.254   1.226  1.00  0.00           H  
HETATM   57  H14 UNL     1       6.303   1.387   1.851  1.00  0.00           H  
HETATM   58  H15 UNL     1       8.013  -1.997   1.242  1.00  0.00           H  
HETATM   59  H16 UNL     1      10.388  -1.854   1.931  1.00  0.00           H  
HETATM   60  H17 UNL     1      10.017  -0.236   2.735  1.00  0.00           H  
HETATM   61  H18 UNL     1       8.145  -1.415   3.583  1.00  0.00           H  
HETATM   62  H19 UNL     1      10.092  -0.818   0.009  1.00  0.00           H  
HETATM   63  H20 UNL     1       8.878  -0.944  -1.811  1.00  0.00           H  
HETATM   64  H21 UNL     1       9.907   1.412  -0.285  1.00  0.00           H  
HETATM   65  H22 UNL     1       8.886   1.689  -2.096  1.00  0.00           H  
HETATM   66  H23 UNL     1       8.677   1.988   1.556  1.00  0.00           H  
HETATM   67  H24 UNL     1       7.275   2.633  -0.876  1.00  0.00           H  
HETATM   68  H25 UNL     1      -1.890  -1.131   1.712  1.00  0.00           H  
HETATM   69  H26 UNL     1      -1.916   1.832   1.190  1.00  0.00           H  
HETATM   70  H27 UNL     1      -3.117   0.748   1.889  1.00  0.00           H  
HETATM   71  H28 UNL     1      -2.857   1.796  -0.854  1.00  0.00           H  
HETATM   72  H29 UNL     1      -4.718   1.814   0.803  1.00  0.00           H  
HETATM   73  H30 UNL     1      -4.702   1.678  -2.043  1.00  0.00           H  
HETATM   74  H31 UNL     1      -5.729   2.685  -1.013  1.00  0.00           H  
HETATM   75  H32 UNL     1      -6.366  -0.035  -2.246  1.00  0.00           H  
HETATM   76  H33 UNL     1      -7.201   1.521  -2.284  1.00  0.00           H  
HETATM   77  H34 UNL     1      -8.159   1.260  -0.267  1.00  0.00           H  
HETATM   78  H35 UNL     1      -7.867  -1.349  -1.767  1.00  0.00           H  
HETATM   79  H36 UNL     1      -9.171  -0.160  -1.685  1.00  0.00           H  
HETATM   80  H37 UNL     1      -7.654  -2.934   0.500  1.00  0.00           H  
HETATM   81  H38 UNL     1      -8.840  -2.544   1.750  1.00  0.00           H  
HETATM   82  H39 UNL     1      -6.425  -1.639   2.074  1.00  0.00           H  
HETATM   83  H40 UNL     1      -7.838  -0.687   2.524  1.00  0.00           H  
HETATM   84  H41 UNL     1      -7.656   1.220   2.293  1.00  0.00           H  
HETATM   85  H42 UNL     1      -5.886   1.221   2.367  1.00  0.00           H  
HETATM   86  H43 UNL     1      -6.801   2.176   1.071  1.00  0.00           H  
HETATM   87  H44 UNL     1      -4.842  -0.291   1.593  1.00  0.00           H  
HETATM   88  H45 UNL     1      -5.826  -1.875  -0.630  1.00  0.00           H  
HETATM   89  H46 UNL     1      -4.587  -2.270   0.559  1.00  0.00           H  
HETATM   90  H47 UNL     1      -4.345  -1.319  -2.226  1.00  0.00           H  
HETATM   91  H48 UNL     1      -3.293  -2.368  -1.276  1.00  0.00           H  
HETATM   92  H49 UNL     1      -2.088   1.116  -2.553  1.00  0.00           H  
HETATM   93  H50 UNL     1      -1.727  -0.664  -2.950  1.00  0.00           H  
HETATM   94  H51 UNL     1      -3.347   0.018  -3.121  1.00  0.00           H  
HETATM   95  H52 UNL     1      -1.676  -2.001  -0.352  1.00  0.00           H  
HETATM   96  H53 UNL     1      -0.392   0.313  -1.769  1.00  0.00           H  
HETATM   97  H54 UNL     1      -0.351  -2.527  -1.624  1.00  0.00           H  
HETATM   98  H55 UNL     1       0.579  -1.492  -2.698  1.00  0.00           H  
HETATM   99  H56 UNL     1       1.274  -2.040  -1.168  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4   21   42
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7    8   51
CONECT    7   52   53   54
CONECT    8    9   55   56
CONECT    9   10
CONECT   10   11   19   57
CONECT   11   12
CONECT   12   13   15   58
CONECT   13   14   59   60
CONECT   14   61
CONECT   15   16   17   62
CONECT   16   63
CONECT   17   18   19   64
CONECT   18   65
CONECT   19   20   66
CONECT   20   67
CONECT   21   22
CONECT   22   23   41   68
CONECT   23   24   69   70
CONECT   24   25   39   71
CONECT   25   26   36   72
CONECT   26   27   73   74
CONECT   27   28   75   76
CONECT   28   29   34   77
CONECT   29   30   78   79
CONECT   30   31   31   32
CONECT   32   33   80   81
CONECT   33   34   82   83
CONECT   34   35   36
CONECT   35   84   85   86
CONECT   36   37   87
CONECT   37   38   88   89
CONECT   38   39   90   91
CONECT   39   40   41
CONECT   40   92   93   94
CONECT   41   42   95
CONECT   42   43   96
CONECT   43   97   98   99
END

HMDB0030337
     RDKit          3D
Torvoside G
 99104  0  0  0  0  0  0  0  0999 V2000
    0.9475    2.2204    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    1.5917    0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    0.2106    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238   -0.1398    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    0.3428   -0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    0.0121   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.4939   -0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.6430    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.2554    0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592    0.7675    1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606   -0.1830    1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -0.9750    1.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6256   -1.2038    2.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   -1.8311    3.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970   -0.5402    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089   -1.2863   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    0.9068   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3537    1.0944   -1.5367 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    1.7023    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    2.8201    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.1105    1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196   -0.3247    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    0.8684    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    0.8716   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    1.0467   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4032    1.6167   -1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899    0.8441   -1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4753    0.3765   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3758   -0.6718   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0853   -1.3654    0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2982   -1.3545    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1683   -2.0750    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2884   -1.0718    1.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7442    0.0038    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212    1.2631    1.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2351   -0.2146    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -1.4547   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4093    0.0796   -2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3884   -1.8537    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0171   -0.2356    2.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1452   -1.4149    3.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0919   -0.8177    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8785   -0.9437   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9068    1.4116   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    1.6891   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6767    1.9880    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6329   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9161    1.8315    1.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    0.7479    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.7961   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7175    1.8145    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    1.6780   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289    2.6853   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3659   -0.0352   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    1.5210   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1589    1.2597   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8672   -1.3485   -1.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4248   -1.6390    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380   -0.6865    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6558    1.2201    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    1.2212    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8014    2.1757    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8259   -1.8748   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870   -2.2697    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3448   -1.3192   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -2.3676   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    1.1161   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5789   -1.4916   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739   -2.0397   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3-Propanetriyl tripentadecanoate, 9ci	HMDB
1-Pentadecanoyl-2-pentadecanoyl-3-pentadecanoyl-glycerol	HMDB
Glycerol tripentadecanoate	HMDB
TAG(15:0/15:0/15:0)	HMDB
TAG(45:0)	HMDB
TG(45:0)	HMDB
Tracylglycerol(15:0/15:0/15:0)	HMDB
Tracylglycerol(45:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Tripentadecanoin, 8ci	HMDB

Chemical Formula

C₃₄H₅₆O₉

Average Molecular Weight

608.803

Monoisotopic Molecular Weight

608.39243339

IUPAC Name

6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

Traditional Name

6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-one

CAS Registry Number

184777-22-8

SMILES

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C

InChI Identifier

InChI=1S/C34H56O9/c1-18(17-41-31-30(39)29(38)28(37)26(16-35)42-31)8-13-34(40-5)19(2)27-25(43-34)15-24-22-7-6-20-14-21(36)9-11-32(20,3)23(22)10-12-33(24,27)4/h18-20,22-31,35,37-39H,6-17H2,1-5H3

InChI Key

BDENGJXHUIIQRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Furostane-skeleton
3-oxosteroid
Oxosteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acyl
Monosaccharide
Oxane
Tetrahydrofuran
Ketone
Cyclic ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030337)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0030337)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030337)

Source

Endogenous

Endogenous (HMDB: HMDB0030337)

Plant

Plant (HMDB: HMDB0030337)

Animal

Animal (HMDB: HMDB0030337)

Exogenous

Food

Food (HMDB: HMDB0030337)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030337)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030337)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030337)

Lipid metabolism pathway (HMDB: HMDB0030337)

Cellular process

Cell signaling (HMDB: HMDB0030337)

Biochemical process

Lipid transport (HMDB: HMDB0030337)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030337)

Molecular messenger

Signaling molecule (HMDB: HMDB0030337)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030337)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	2.47	ALOGPS
logP	3.25	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.06 m³·mol⁻¹	ChemAxon
Polarizability	69.31 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	238.231	31661259
DarkChem	[M-H]-	226.858	31661259
DeepCCS	[M+H]+	242.224	30932474
DeepCCS	[M-H]-	239.828	30932474
DeepCCS	[M-2H]-	272.713	30932474
DeepCCS	[M+Na]+	248.213	30932474
AllCCS	[M+H]+	242.2	32859911
AllCCS	[M+H-H2O]+	241.3	32859911
AllCCS	[M+NH4]+	242.9	32859911
AllCCS	[M+Na]+	243.1	32859911
AllCCS	[M-H]-	223.4	32859911
AllCCS	[M+Na-2H]-	227.4	32859911
AllCCS	[M+HCOO]-	232.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Torvoside G	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	3102.0	Standard polar	33892256
Torvoside G	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4178.4	Standard non polar	33892256
Torvoside G	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4712.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Torvoside G,1TMS,isomer #1	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4745.5	Semi standard non polar	33892256
Torvoside G,1TMS,isomer #2	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4731.5	Semi standard non polar	33892256
Torvoside G,1TMS,isomer #3	COC1(CCC(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4694.5	Semi standard non polar	33892256
Torvoside G,1TMS,isomer #4	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4709.2	Semi standard non polar	33892256
Torvoside G,1TMS,isomer #5	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4682.0	Semi standard non polar	33892256
Torvoside G,1TMS,isomer #6	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4687.8	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #1	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4660.2	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #10	COC1(CCC(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4623.4	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #11	COC1(CCC(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4543.3	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #12	COC1(CCC(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4558.6	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #13	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4563.4	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #14	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4576.4	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #2	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4615.4	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #3	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4654.2	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #4	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4604.5	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #5	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4619.5	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #6	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4602.6	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #7	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4610.9	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #8	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4581.8	Semi standard non polar	33892256
Torvoside G,2TMS,isomer #9	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4596.9	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #1	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4532.7	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #10	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4531.7	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #11	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4428.3	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #12	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4443.9	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #13	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4441.9	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #14	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4458.6	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #15	COC1(CCC(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4449.6	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #16	COC1(CCC(C)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4464.7	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #2	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4539.1	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #3	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4513.1	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #4	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4531.8	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #5	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4540.7	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #6	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4466.7	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #7	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4478.0	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #8	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4502.0	Semi standard non polar	33892256
Torvoside G,3TMS,isomer #9	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4520.4	Semi standard non polar	33892256
Torvoside G,4TMS,isomer #1	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4492.3	Semi standard non polar	33892256
Torvoside G,4TMS,isomer #2	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4384.1	Semi standard non polar	33892256
Torvoside G,4TMS,isomer #3	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4400.3	Semi standard non polar	33892256
Torvoside G,4TMS,isomer #4	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4390.2	Semi standard non polar	33892256
Torvoside G,4TMS,isomer #5	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4405.6	Semi standard non polar	33892256
Torvoside G,4TMS,isomer #6	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4387.6	Semi standard non polar	33892256
Torvoside G,4TMS,isomer #7	COC1(CCC(C)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4403.9	Semi standard non polar	33892256
Torvoside G,4TMS,isomer #8	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4341.6	Semi standard non polar	33892256
Torvoside G,4TMS,isomer #9	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC2CC3C4CCC5C=C(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4359.6	Semi standard non polar	33892256
Torvoside G,1TBDMS,isomer #1	COC1(CCC(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4938.7	Semi standard non polar	33892256
Torvoside G,1TBDMS,isomer #2	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4942.7	Semi standard non polar	33892256
Torvoside G,1TBDMS,isomer #3	COC1(CCC(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4903.0	Semi standard non polar	33892256
Torvoside G,1TBDMS,isomer #4	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	4918.3	Semi standard non polar	33892256
Torvoside G,1TBDMS,isomer #5	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4882.4	Semi standard non polar	33892256
Torvoside G,1TBDMS,isomer #6	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4886.1	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #1	COC1(CCC(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	5058.7	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #10	COC1(CCC(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	5037.8	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #11	COC1(CCC(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4947.4	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #12	COC1(CCC(C)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4962.9	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #13	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4979.5	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #14	COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5C=C(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4989.6	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #2	COC1(CCC(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	5026.6	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #3	COC1(CCC(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	5049.2	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #4	COC1(CCC(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4987.1	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #5	COC1(CCC(C)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C	4993.8	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #6	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	5015.8	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #7	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(=O)CCC5(C)C4CCC3(C)C2C1C	5020.7	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #8	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)=CCC5(C)C4CCC3(C)C2C1C	4991.1	Semi standard non polar	33892256
Torvoside G,2TBDMS,isomer #9	COC1(CCC(C)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OC2CC3C4CCC5C=C(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C	5003.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adl-3302190000-0e4acc33d4d0aee52356	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (1 TMS) - 70eV, Positive	splash10-0gb9-2333209000-f442f0baf0fefa95aa85	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torvoside G GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 10V, Positive-QTOF	splash10-056u-0164976000-66c58211689dc7d21729	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 20V, Positive-QTOF	splash10-00fs-4292620000-29c1714ad01f3ef0e309	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 40V, Positive-QTOF	splash10-0kmj-5296170000-122ae00b05981d2eeda8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 10V, Negative-QTOF	splash10-0a4i-2320439000-c4a58b38925f7dc52338	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 20V, Negative-QTOF	splash10-08os-5922541000-524565f98fd3acefbfb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 40V, Negative-QTOF	splash10-0005-9221210000-b00a22d298722fe6b886	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 10V, Positive-QTOF	splash10-0a4l-0020259000-3c2cfab0bd2560c37d1c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 20V, Positive-QTOF	splash10-0pkc-2091861000-d1a6834240c8798a59cd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 40V, Positive-QTOF	splash10-05i0-7596430000-225aed0191a55172444a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 10V, Negative-QTOF	splash10-0a4i-0000009000-77be7606ad1898580f87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 20V, Negative-QTOF	splash10-0a4i-5000149000-4724c33501fa11ea127e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torvoside G 40V, Negative-QTOF	splash10-0a4i-9003200000-f7be52aae1f9eb03c9c8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002180

KNApSAcK ID

Not Available

Chemspider ID

3496974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751002

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Torvoside G (HMDB0030337)

MOL for HMDB0030337 (Torvoside G)

3D MOL for HMDB0030337 (Torvoside G)

3D SDF for HMDB0030337 (Torvoside G)

3D-SDF for HMDB0030337 (Torvoside G)

PDB for HMDB0030337 (Torvoside G)

3D PDB for HMDB0030337 (Torvoside G)

SMILES for HMDB0030337 (Torvoside G)

INCHI for HMDB0030337 (Torvoside G)

Structure for HMDB0030337 (Torvoside G)

3D Structure for HMDB0030337 (Torvoside G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra