Hmdb loader

Showing metabocard for Cloversaponin I (HMDB0039892)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:26:00 UTC
Update Date2022-03-07 02:56:23 UTC
HMDB IDHMDB0039892
Secondary Accession Numbers
  • HMDB39892
Metabolite Identification
Common NameCloversaponin I
DescriptionCloversaponin I belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Cloversaponin I.
Structure
Data?1563863455
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039892 (Cloversaponin I)


  Mrv0541 02241211512D          

 45 50  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0039892 (Cloversaponin I)

HMDB0039892
     RDKit          3D
Cloversaponin I
101106  0  0  0  0  0  0  0  0999 V2000
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 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
M  END
Download

3D SDF for HMDB0039892 (Cloversaponin I)


  Mrv0541 02241211512D          

 45 50  0  0  0  0            999 V2000
   -2.1369    0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4215    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    3.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -0.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350   -1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -2.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841    1.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674   -2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -3.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -2.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -3.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -2.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -3.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -4.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 45  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 26  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 43  1  0  0  0  0
 35 36  1  0  0  0  0
 35 42  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039892

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)

> <INCHI_KEY>
CBJRVPYJFXDQDY-UHFFFAOYSA-N

> <FORMULA>
C36H56O9

> <MOLECULAR_WEIGHT>
632.8244

> <EXACT_MASS>
632.39243339

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
71.38439934233767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.004525208666665

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.226904606766691

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5182148780297986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785723760002351

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
166.65590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039892 (Cloversaponin I)

HMDB0039892
     RDKit          3D
Cloversaponin I
101106  0  0  0  0  0  0  0  0999 V2000
   -6.2741    2.9491   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4748    1.4472   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9917    1.2589   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8529    0.9479   -2.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8537   -0.5174   -2.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945   -1.1764   -3.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3212   -1.2828   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3550   -2.3377   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -1.9497   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.3473   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -1.3640    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -2.0306    1.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -0.1888    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    0.9313   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970    1.1304   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    0.2816    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    0.4672    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.5741    1.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    1.0814   -0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.5530   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    0.7133    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    0.6494   -0.3634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    1.3074    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094    2.3947   -0.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8864    2.1623   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    1.6967   -2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    1.5544   -2.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    1.4201   -3.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    1.3327   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    0.1745   -2.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578    0.8707    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050    1.9086    1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6763    0.3056    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -0.0263    1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963   -0.6686    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755   -1.3507   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -1.4544    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445   -0.8739    2.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259   -0.6961    1.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -2.0459    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918   -2.0779    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.1228    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -1.5082    2.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037   -0.3683    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653    0.8719    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1316    3.4870   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    3.2506   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158    3.3127    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3904    2.0342   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2669    0.2854   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5189    1.2833   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8691    1.3780   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095   -3.3459   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4563    2.2080    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    0.7777    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.8705    2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    2.4879    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    1.1913    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    0.4706   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    2.0410   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3106    1.7719    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2348    0.4399   -4.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0553    1.8205   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986   -0.2393   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7694    0.0442    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5692   -0.6450   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177   -0.8383    2.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -2.3298   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -0.7527   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -1.5481   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6955   -1.6993    0.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -2.4522    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896   -1.1906    3.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014   -0.6347    2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -2.6762    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -2.6618    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -1.8200   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -3.0949    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -0.9013    2.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -2.5398    2.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -1.1398    3.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890   -0.9968    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698    1.6684    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409    0.7437    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 13 44  1  0
 44 45  1  0
 45  2  1  0
 44  7  1  0
 42 11  1  0
 42 16  1  0
 39 17  1  0
 33 23  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 23 76  1  0
 25 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 45100  1  0
 45101  1  0
M  END
Download

PDB for HMDB0039892 (Cloversaponin I)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.989   0.893   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.989  -0.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.653  -1.423   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.321  -0.651   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.321   0.893   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.653   1.662   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.014  -1.423   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.347  -0.651   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.347   0.893   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.014   1.662   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.677   1.662   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.677   3.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.347   3.964   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.014   3.198   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.007   0.893   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.334   1.662   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.334   3.198   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.007   3.964   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.659   3.964   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.659   5.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.334   6.254   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.007   5.492   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.327  -1.423   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.425  -2.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.882  -2.760   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.653  -4.098   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.321   2.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.448   0.324   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.659   2.436   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.997   3.198   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.563   7.592   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.106   7.592   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.327  -2.966   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.659  -3.738   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.659  -5.279   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.327  -6.048   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.989  -5.279   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.989  -3.738   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.653  -6.048   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.321  -5.279   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.327  -7.592   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.997  -6.048   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.997  -2.966   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.653  -7.592   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.118  -0.445   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   27                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   45                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   28                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31   32                                             
CONECT   22   18   21                                                       
CONECT   23    2   33                                                       
CONECT   24    3   26                                                       
CONECT   25    3                                                            
CONECT   26   24                                                            
CONECT   27    5                                                            
CONECT   28   11                                                            
CONECT   29   17                                                            
CONECT   30   19                                                            
CONECT   31   21                                                            
CONECT   32   21                                                            
CONECT   33   23   34   38                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   33   37                                                       
CONECT   39   37   40   44                                                  
CONECT   40   39                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34                                                            
CONECT   44   39                                                            
CONECT   45    9                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END
Download

3D PDB for HMDB0039892 (Cloversaponin I)

COMPND    HMDB0039892
HETATM    1  C1  UNL     1      -6.274   2.949  -0.952  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.475   1.447  -0.974  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.992   1.259  -1.022  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.853   0.948  -2.258  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.854  -0.517  -2.191  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.294  -1.176  -3.108  1.00  0.00           O  
HETATM    7  C6  UNL     1      -5.321  -1.283  -1.009  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.355  -2.338  -0.696  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.084  -1.950  -1.487  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.046  -2.347  -0.497  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.838  -1.364   0.648  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.592  -2.031   1.822  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.632  -0.189   0.245  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.081   0.931  -0.090  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.597   1.130  -0.102  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.918   0.282   0.949  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.566   0.467   0.890  1.00  0.00           C  
HETATM   18  C17 UNL     1       0.920   1.574   1.903  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.977   1.081  -0.458  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.402   1.553  -0.472  1.00  0.00           C  
HETATM   21  C20 UNL     1       3.343   0.713   0.383  1.00  0.00           C  
HETATM   22  O2  UNL     1       4.519   0.649  -0.363  1.00  0.00           O  
HETATM   23  C21 UNL     1       5.598   1.307   0.198  1.00  0.00           C  
HETATM   24  O3  UNL     1       6.009   2.395  -0.560  1.00  0.00           O  
HETATM   25  C22 UNL     1       6.886   2.162  -1.566  1.00  0.00           C  
HETATM   26  C23 UNL     1       6.287   1.697  -2.843  1.00  0.00           C  
HETATM   27  O4  UNL     1       5.058   1.554  -2.911  1.00  0.00           O  
HETATM   28  O5  UNL     1       7.068   1.420  -3.952  1.00  0.00           O  
HETATM   29  C24 UNL     1       8.098   1.333  -1.198  1.00  0.00           C  
HETATM   30  O6  UNL     1       8.083   0.174  -2.010  1.00  0.00           O  
HETATM   31  C25 UNL     1       8.058   0.871   0.221  1.00  0.00           C  
HETATM   32  O7  UNL     1       8.305   1.909   1.123  1.00  0.00           O  
HETATM   33  C26 UNL     1       6.676   0.306   0.487  1.00  0.00           C  
HETATM   34  O8  UNL     1       6.673  -0.026   1.853  1.00  0.00           O  
HETATM   35  C27 UNL     1       2.796  -0.669   0.526  1.00  0.00           C  
HETATM   36  C28 UNL     1       2.875  -1.351  -0.795  1.00  0.00           C  
HETATM   37  C29 UNL     1       3.747  -1.454   1.446  1.00  0.00           C  
HETATM   38  O9  UNL     1       3.845  -0.874   2.681  1.00  0.00           O  
HETATM   39  C30 UNL     1       1.426  -0.696   1.187  1.00  0.00           C  
HETATM   40  C31 UNL     1       0.843  -2.046   0.988  1.00  0.00           C  
HETATM   41  C32 UNL     1      -0.492  -2.078   0.329  1.00  0.00           C  
HETATM   42  C33 UNL     1      -1.424  -1.123   1.036  1.00  0.00           C  
HETATM   43  C34 UNL     1      -1.298  -1.508   2.526  1.00  0.00           C  
HETATM   44  C35 UNL     1      -5.104  -0.368   0.174  1.00  0.00           C  
HETATM   45  C36 UNL     1      -5.865   0.872   0.242  1.00  0.00           C  
HETATM   46  H1  UNL     1      -7.132   3.487  -1.412  1.00  0.00           H  
HETATM   47  H2  UNL     1      -5.378   3.251  -1.537  1.00  0.00           H  
HETATM   48  H3  UNL     1      -6.216   3.313   0.102  1.00  0.00           H  
HETATM   49  H4  UNL     1      -8.390   2.034  -1.734  1.00  0.00           H  
HETATM   50  H5  UNL     1      -8.432   1.476  -0.044  1.00  0.00           H  
HETATM   51  H6  UNL     1      -8.267   0.285  -1.451  1.00  0.00           H  
HETATM   52  H7  UNL     1      -6.519   1.283  -3.091  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.869   1.378  -2.435  1.00  0.00           H  
HETATM   54  H9  UNL     1      -5.909  -3.346  -0.565  1.00  0.00           H  
HETATM   55  H10 UNL     1      -6.841  -2.103   0.286  1.00  0.00           H  
HETATM   56  H11 UNL     1      -7.172  -2.384  -1.434  1.00  0.00           H  
HETATM   57  H12 UNL     1      -3.638  -1.365  -2.351  1.00  0.00           H  
HETATM   58  H13 UNL     1      -4.408  -2.903  -2.005  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.134  -2.506  -1.110  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.290  -3.360  -0.110  1.00  0.00           H  
HETATM   61  H16 UNL     1      -4.056  -1.321   2.494  1.00  0.00           H  
HETATM   62  H17 UNL     1      -4.429  -2.680   1.414  1.00  0.00           H  
HETATM   63  H18 UNL     1      -2.947  -2.809   2.314  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.683   1.819  -0.403  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.213   0.968  -1.130  1.00  0.00           H  
HETATM   66  H21 UNL     1      -1.456   2.208   0.213  1.00  0.00           H  
HETATM   67  H22 UNL     1      -1.290   0.778   1.907  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.008   1.871   2.500  1.00  0.00           H  
HETATM   69  H24 UNL     1       1.284   2.488   1.457  1.00  0.00           H  
HETATM   70  H25 UNL     1       1.619   1.191   2.681  1.00  0.00           H  
HETATM   71  H26 UNL     1       0.704   0.471  -1.314  1.00  0.00           H  
HETATM   72  H27 UNL     1       0.387   2.041  -0.549  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.711   1.554  -1.541  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.537   2.606  -0.136  1.00  0.00           H  
HETATM   75  H30 UNL     1       3.589   1.241   1.323  1.00  0.00           H  
HETATM   76  H31 UNL     1       5.311   1.772   1.192  1.00  0.00           H  
HETATM   77  H32 UNL     1       7.325   3.177  -1.833  1.00  0.00           H  
HETATM   78  H33 UNL     1       7.235   0.440  -4.201  1.00  0.00           H  
HETATM   79  H34 UNL     1       9.055   1.821  -1.382  1.00  0.00           H  
HETATM   80  H35 UNL     1       8.999  -0.239  -2.013  1.00  0.00           H  
HETATM   81  H36 UNL     1       8.769   0.044   0.425  1.00  0.00           H  
HETATM   82  H37 UNL     1       7.581   1.933   1.818  1.00  0.00           H  
HETATM   83  H38 UNL     1       6.569  -0.645  -0.063  1.00  0.00           H  
HETATM   84  H39 UNL     1       7.218  -0.838   2.017  1.00  0.00           H  
HETATM   85  H40 UNL     1       3.444  -2.330  -0.754  1.00  0.00           H  
HETATM   86  H41 UNL     1       3.508  -0.753  -1.521  1.00  0.00           H  
HETATM   87  H42 UNL     1       1.953  -1.548  -1.321  1.00  0.00           H  
HETATM   88  H43 UNL     1       4.695  -1.699   0.995  1.00  0.00           H  
HETATM   89  H44 UNL     1       3.232  -2.452   1.625  1.00  0.00           H  
HETATM   90  H45 UNL     1       4.590  -1.191   3.213  1.00  0.00           H  
HETATM   91  H46 UNL     1       1.701  -0.635   2.290  1.00  0.00           H  
HETATM   92  H47 UNL     1       1.509  -2.676   0.314  1.00  0.00           H  
HETATM   93  H48 UNL     1       0.796  -2.662   1.910  1.00  0.00           H  
HETATM   94  H49 UNL     1      -0.328  -1.820  -0.730  1.00  0.00           H  
HETATM   95  H50 UNL     1      -0.912  -3.095   0.408  1.00  0.00           H  
HETATM   96  H51 UNL     1      -0.467  -0.901   2.997  1.00  0.00           H  
HETATM   97  H52 UNL     1      -1.030  -2.540   2.691  1.00  0.00           H  
HETATM   98  H53 UNL     1      -2.190  -1.140   3.108  1.00  0.00           H  
HETATM   99  H54 UNL     1      -5.389  -0.997   1.064  1.00  0.00           H  
HETATM  100  H55 UNL     1      -5.270   1.668   0.762  1.00  0.00           H  
HETATM  101  H56 UNL     1      -6.741   0.744   0.976  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4   45
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6    6    7
CONECT    7    8    9   44
CONECT    8   54   55   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   13   42
CONECT   12   61   62   63
CONECT   13   14   14   44
CONECT   14   15   64
CONECT   15   16   65   66
CONECT   16   17   42   67
CONECT   17   18   19   39
CONECT   18   68   69   70
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   35   75
CONECT   22   23
CONECT   23   24   33   76
CONECT   24   25
CONECT   25   26   29   77
CONECT   26   27   27   28
CONECT   28   78
CONECT   29   30   31   79
CONECT   30   80
CONECT   31   32   33   81
CONECT   32   82
CONECT   33   34   83
CONECT   34   84
CONECT   35   36   37   39
CONECT   36   85   86   87
CONECT   37   38   88   89
CONECT   38   90
CONECT   39   40   91
CONECT   40   41   92   93
CONECT   41   42   94   95
CONECT   42   43
CONECT   43   96   97   98
CONECT   44   45   99
CONECT   45  100  101
END
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SMILES for HMDB0039892 (Cloversaponin I)

CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1
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INCHI for HMDB0039892 (Cloversaponin I)

InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,4,5-Trihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylateHMDB
Chemical FormulaC36H56O9
Average Molecular Weight632.8244
Monoisotopic Molecular Weight632.39243339
IUPAC Name3,4,5-trihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-{[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}oxane-2-carboxylic acid
CAS Registry Number143519-22-6
SMILES
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C1
InChI Identifier
InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)
InChI KeyCBJRVPYJFXDQDY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Steroid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Pyran
  • Hydroxy acid
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Polyol
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.015 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.23ALOGPS
logP4ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)3.52ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity166.66 m³·mol⁻¹ChemAxon
Polarizability71.38 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+240.99831661259
DarkChem[M-H]-230.36131661259
DeepCCS[M+H]+245.93130932474
DeepCCS[M-H]-243.83330932474
DeepCCS[M-2H]-277.07230932474
DeepCCS[M+Na]+251.67430932474
AllCCS[M+H]+249.532859911
AllCCS[M+H-H2O]+248.732859911
AllCCS[M+NH4]+250.232859911
AllCCS[M+Na]+250.332859911
AllCCS[M-H]-224.232859911
AllCCS[M+Na-2H]-228.232859911
AllCCS[M+HCOO]-232.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.8.56 minutes32390414
Predicted by Siyang on May 30, 202216.2475 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.55 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3426.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid161.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid237.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid168.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid379.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid674.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid843.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)157.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1307.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid648.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1853.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid489.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid533.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate210.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA244.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cloversaponin ICC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C13128.7Standard polar33892256
Cloversaponin ICC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C14518.7Standard non polar33892256
Cloversaponin ICC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(=O)C15236.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cloversaponin I,1TMS,isomer #1CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15091.9Semi standard non polar33892256
Cloversaponin I,1TMS,isomer #2CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15101.7Semi standard non polar33892256
Cloversaponin I,1TMS,isomer #3CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15086.4Semi standard non polar33892256
Cloversaponin I,1TMS,isomer #4CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15022.2Semi standard non polar33892256
Cloversaponin I,1TMS,isomer #5CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15117.9Semi standard non polar33892256
Cloversaponin I,1TMS,isomer #6CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C14890.2Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #1CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C14960.0Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #10CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14945.1Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #11CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15035.9Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #12CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14796.2Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #13CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14971.8Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #14CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C14735.0Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #15CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14821.5Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #2CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15040.1Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #3CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15026.3Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #4CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15060.3Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #5CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C14806.0Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #6CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14948.9Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #7CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15047.2Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #8CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15058.6Semi standard non polar33892256
Cloversaponin I,2TMS,isomer #9CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14799.4Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #1CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14875.4Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #10CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14717.9Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #11CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14859.9Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #12CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14851.4Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #13CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14613.8Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #14CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14977.4Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #15CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14697.0Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #16CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14690.9Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #17CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14858.7Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #18CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14619.3Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #19CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14687.7Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #2CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14862.6Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #20CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14639.3Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #3CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14884.3Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #4CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C14639.1Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #5CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14987.5Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #6CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14985.6Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #7CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14700.6Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #8CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14972.9Semi standard non polar33892256
Cloversaponin I,3TMS,isomer #9CC1(C)C=C(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14697.2Semi standard non polar33892256
Cloversaponin I,1TBDMS,isomer #1CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15306.9Semi standard non polar33892256
Cloversaponin I,1TBDMS,isomer #2CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15315.3Semi standard non polar33892256
Cloversaponin I,1TBDMS,isomer #3CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15297.9Semi standard non polar33892256
Cloversaponin I,1TBDMS,isomer #4CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15239.7Semi standard non polar33892256
Cloversaponin I,1TBDMS,isomer #5CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15315.9Semi standard non polar33892256
Cloversaponin I,1TBDMS,isomer #6CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15101.7Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #1CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15372.0Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #10CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15355.5Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #11CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15426.1Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #12CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15218.8Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #13CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15352.1Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #14CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15156.1Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #15CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15218.0Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #2CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15463.2Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #3CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15449.4Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #4CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15441.6Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #5CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15226.5Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #6CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15354.0Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #7CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15470.7Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #8CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15443.0Semi standard non polar33892256
Cloversaponin I,2TBDMS,isomer #9CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15219.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gbi-5200139000-4e2f7d28d8b6bbebbbac2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cloversaponin I GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 10V, Positive-QTOFsplash10-05nr-0000916000-4aa3d48073d7d501fb732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 20V, Positive-QTOFsplash10-000i-0100900000-4ae4d5abf4208c14e8da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 40V, Positive-QTOFsplash10-052r-1435900000-2d19530d6418f92fa2412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 10V, Negative-QTOFsplash10-0540-1200938000-9efffc15d7b6d47521382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 20V, Negative-QTOFsplash10-0a70-1100921000-842024f551330d3319ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 40V, Negative-QTOFsplash10-0a6r-3100900000-5aefa0f0af4aef88c1b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 10V, Negative-QTOFsplash10-001i-0000009000-49d55f3a1763e100dc5f2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 20V, Negative-QTOFsplash10-053r-6300359000-ac0f017065e85738d63a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 40V, Negative-QTOFsplash10-0a4i-9100131000-0cb37d944d320c9bce1e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 10V, Positive-QTOFsplash10-0159-0100429000-bab06f4d3ef98a3786602021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 20V, Positive-QTOFsplash10-000i-0793702000-04fce10adb7623161b392021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cloversaponin I 40V, Positive-QTOFsplash10-0uki-0951100000-a4fc0b07d8e50c3bedbd2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019552
KNApSAcK IDC00055480
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75986668
PDB IDNot Available
ChEBI ID169609
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1880741
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.