Hmdb loader

Showing metabocard for Ponasteroside A (HMDB0034091)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:52:53 UTC
Update Date2022-03-07 02:53:58 UTC
HMDB IDHMDB0034091
Secondary Accession Numbers
  • HMDB34091
Metabolite Identification
Common NamePonasteroside A
DescriptionPonasteroside A, also known as warabisterone, is a member of the class of compounds known as steroidal glycosides. Steroidal glycosides are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Ponasteroside A is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ponasteroside A is found in green vegetables. Ponasteroside A has been isolated from Pteridium aquilinum (bracken fern).
Structure
Data?1563862509
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034091 (Ponasteroside A)


  Mrv1652309272007272D          

 48 52  0  0  1  0            999 V2000
    6.3191   -6.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -6.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0131   -4.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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M  END
Download

3D MOL for HMDB0034091 (Ponasteroside A)

HMDB0034091
     RDKit          3D
Ponasteroside A
 98102  0  0  0  0  0  0  0  0999 V2000
   -9.7794   -1.7216   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4065    0.6889   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6602   -0.9621    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6751    0.0324    1.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4416   -1.1771    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0463    1.4551   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 85  1  0
 37 86  1  0
 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  1
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
M  END
Download

3D SDF for HMDB0034091 (Ponasteroside A)


  Mrv1652309272007272D          

 48 52  0  0  1  0            999 V2000
    6.3191   -6.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -6.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5769   -7.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3191   -7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -7.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7739   -7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -7.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -6.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7739   -6.0530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0614   -6.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7739   -5.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2286   -4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -5.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7739   -6.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7739   -8.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -6.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348   -7.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2286   -6.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -8.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0131   -4.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2286   -5.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2285   -6.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0131   -6.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4978   -5.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132   -4.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2987   -3.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7276   -3.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7277   -2.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566   -3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8711   -4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5856   -3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132   -3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7276   -4.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8711   -4.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -7.3449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1134   -6.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -6.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6847   -6.5200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6846   -7.3449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3990   -7.7574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3989   -5.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -7.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -6.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -8.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -8.1699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845   -4.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  6  0  0  0
 11  9  1  0  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 14  1  1  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5 20  1  1  0  0  0
 16  6  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  1  1  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 29  1  6  0  0  0
 26 34  1  6  0  0  0
 26 27  1  1  0  0  0
 32 36  1  0  0  0  0
 21 26  1  0  0  0  0
 21 35  1  6  0  0  0
 12 22  1  0  0  0  0
 22 13  1  1  0  0  0
 23 19  1  6  0  0  0
  8 23  1  0  0  0  0
 18 37  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 37 38  1  0  0  0  0
 39 43  1  1  0  0  0
 37 47  1  6  0  0  0
 43 48  1  0  0  0  0
 40 45  1  6  0  0  0
 41 44  1  1  0  0  0
 42 46  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0034091

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1

> <INCHI_KEY>
CNAKQRUFJWYXIC-PPOCGGKUSA-N

> <FORMULA>
C33H54O11

> <MOLECULAR_WEIGHT>
626.784

> <EXACT_MASS>
626.366612559

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.76081998215479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,11-dihydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.31014124399999876

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.981062594446207

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.177586153226597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108355332365

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
159.45299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,11-dihydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034091 (Ponasteroside A)

HMDB0034091
     RDKit          3D
Ponasteroside A
 98102  0  0  0  0  0  0  0  0999 V2000
   -9.7794   -1.7216   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1585   -0.6667    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4065    0.6889   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6602   -0.9621    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1225    0.1233    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751    0.0324    1.6536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4416   -1.1771    2.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    0.1318    0.4687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0463    1.4551   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -0.8801   -0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3176    0.2301    0.9620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9509   -0.9848    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -1.1430    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507    0.0609    0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0558    1.2286    1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -0.1606    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -1.1842    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.3518   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -2.1262   -0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -0.5657   -1.8002 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6830   -0.5426   -2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575    0.3400   -1.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8158    0.1649   -1.3347 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -0.0855   -0.0926 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3169    0.8623    0.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194    0.5837    1.5721 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4022    1.8067    2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4554    2.8365    2.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973   -0.5860    1.4599 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3943   -0.7999    2.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647   -1.7732    1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7521   -2.7946    0.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444   -1.4308   -0.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1407   -2.4717   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0020    1.7601   -1.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1742    2.1968   -2.8985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.8443   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    0.7998   -1.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3384    1.2486   -3.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.8629   -0.9631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8344    0.9074   -1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604    1.2607   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    0.1179   -0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2551   -1.1693   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6580   -1.2424   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0514   -2.0508   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1371   -2.5455    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6165   -0.7276    1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7099    1.3887    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1998    0.6148   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4575    1.0948   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6005   -1.9563    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1750   -1.0332   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6553   -0.0629    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4779    1.1138    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265    0.8552    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086   -1.9548    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    2.1688   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    1.3568   -1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271    1.9640    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0017   -1.7654   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299    1.1227    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -0.7239    2.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -1.9035    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350   -2.0651    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -1.1428    2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    1.1140    2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7552   -1.8613    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -1.1183   -2.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -1.5824   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -0.1955   -3.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012    0.1469   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   -0.0976    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8887    0.3178    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7590    1.6050    3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252    2.0775    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724    3.7350    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3675   -0.3252    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2541   -0.2898    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588   -2.1342    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5483   -3.1998   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7148   -1.3861   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440   -3.0584    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    2.3967   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    3.1819   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    2.8343   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    1.8028   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.3261   -3.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    0.5831   -3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.1207   -3.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374    1.8587   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.0055   -2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    1.7663   -2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    1.2698   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9222    2.2296   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -2.0318   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -1.4661   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7483   -1.0860   -1.8124 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  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 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  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  6
 43 11  1  0
 43 14  1  0
 40 16  1  0
 38 20  1  0
 33 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  1
  7 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 11 62  1  1
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 15 67  1  0
 17 68  1  0
 20 69  1  6
 21 70  1  0
 21 71  1  0
 22 72  1  1
 24 73  1  1
 26 74  1  1
 27 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  6
 30 79  1  0
 31 80  1  1
 32 81  1  0
 33 82  1  6
 34 83  1  0
 35 84  1  1
 36 85  1  0
 37 86  1  0
 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  1
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
M  END
Download

PDB for HMDB0034091 (Ponasteroside A)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      11.796 -11.299   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.410 -12.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.410 -13.627   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.796 -14.403   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.181 -13.627   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.511 -14.403   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.897 -13.627   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.897 -12.019   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.511 -11.299   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.181 -12.075   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.511  -9.692   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.897  -8.916   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.227  -8.140   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.181 -10.523   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      14.511 -12.906   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0      14.511 -16.009   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.025 -11.244   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.025 -14.458   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.227 -12.906   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      13.181 -15.234   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      18.691  -9.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.227  -9.725   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.226 -11.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.691 -11.741   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.596 -10.495   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.691  -7.710   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.357  -6.939   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.025  -6.940   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.025  -5.400   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      21.358  -7.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.692  -6.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.026  -7.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.360  -6.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.691  -6.170   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0      20.025  -8.480   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0      24.026  -9.203   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.678 -13.711   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.678 -12.171   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.345 -11.401   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.011 -12.171   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.011 -13.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.345 -14.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.345  -9.861   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.678 -14.480   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.678 -11.401   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.345 -16.020   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0       7.691 -15.250   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0       5.011  -9.091   0.000  0.00  0.00           O+0
CONECT    1   10    2                                                       
CONECT    2    1    3   17                                                  
CONECT    3    4    2   18                                                  
CONECT    4    5    3                                                       
CONECT    5   10    4    6   20                                             
CONECT    6    7    5   16                                                  
CONECT    7    8    6                                                       
CONECT    8    9    7   23                                                  
CONECT    9   10    8   15   11                                             
CONECT   10    9    5   14    1                                             
CONECT   11    9   12                                                       
CONECT   12   11   22                                                       
CONECT   13   22                                                            
CONECT   14   10                                                            
CONECT   15    9                                                            
CONECT   16    6                                                            
CONECT   17    2                                                            
CONECT   18    3   37                                                       
CONECT   19   23                                                            
CONECT   20    5                                                            
CONECT   21   22   25   26   35                                             
CONECT   22   21   23   12   13                                             
CONECT   23   22   24   19    8                                             
CONECT   24   23   25                                                       
CONECT   25   21   24                                                       
CONECT   26   28   34   27   21                                             
CONECT   27   26                                                            
CONECT   28   26   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32                                                            
CONECT   34   26                                                            
CONECT   35   21                                                            
CONECT   36   32                                                            
CONECT   37   18   42   38   47                                             
CONECT   38   39   37                                                       
CONECT   39   40   38   43                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   37   46                                                  
CONECT   43   39   48                                                       
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   42                                                            
CONECT   47   37                                                            
CONECT   48   43                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END
Download

3D PDB for HMDB0034091 (Ponasteroside A)

COMPND    HMDB0034091
HETATM    1  C1  UNL     1      -9.779  -1.722  -0.625  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.159  -0.667   0.263  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.407   0.689  -0.325  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.660  -0.962   0.436  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.122   0.123   1.325  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.675   0.032   1.654  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.442  -1.177   2.330  1.00  0.00           O  
HETATM    8  C7  UNL     1      -4.733   0.132   0.469  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.046   1.455  -0.232  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.876  -0.880  -0.441  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.318   0.230   0.962  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.951  -0.985   1.834  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.450  -1.143   1.712  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.051   0.061   0.910  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.056   1.229   1.625  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.161  -0.161   0.089  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.975  -1.184   0.306  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.144  -1.352  -0.530  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.080  -2.126  -0.240  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.246  -0.566  -1.800  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.683  -0.543  -2.266  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.458   0.340  -1.355  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.816   0.165  -1.335  1.00  0.00           O  
HETATM   24  C19 UNL     1       6.360  -0.086  -0.093  1.00  0.00           C  
HETATM   25  O6  UNL     1       7.317   0.862   0.268  1.00  0.00           O  
HETATM   26  C20 UNL     1       7.719   0.584   1.572  1.00  0.00           C  
HETATM   27  C21 UNL     1       8.402   1.807   2.147  1.00  0.00           C  
HETATM   28  O7  UNL     1       7.455   2.837   2.116  1.00  0.00           O  
HETATM   29  C22 UNL     1       8.697  -0.586   1.460  1.00  0.00           C  
HETATM   30  O8  UNL     1       9.394  -0.800   2.630  1.00  0.00           O  
HETATM   31  C23 UNL     1       7.865  -1.773   1.036  1.00  0.00           C  
HETATM   32  O9  UNL     1       8.752  -2.795   0.668  1.00  0.00           O  
HETATM   33  C24 UNL     1       7.044  -1.431  -0.171  1.00  0.00           C  
HETATM   34  O10 UNL     1       6.141  -2.472  -0.376  1.00  0.00           O  
HETATM   35  C25 UNL     1       4.002   1.760  -1.617  1.00  0.00           C  
HETATM   36  O11 UNL     1       4.174   2.197  -2.898  1.00  0.00           O  
HETATM   37  C26 UNL     1       2.587   1.844  -1.114  1.00  0.00           C  
HETATM   38  C27 UNL     1       1.660   0.800  -1.690  1.00  0.00           C  
HETATM   39  C28 UNL     1       1.338   1.249  -3.134  1.00  0.00           C  
HETATM   40  C29 UNL     1       0.371   0.863  -0.963  1.00  0.00           C  
HETATM   41  C30 UNL     1      -0.834   0.907  -1.868  1.00  0.00           C  
HETATM   42  C31 UNL     1      -2.060   1.261  -0.997  1.00  0.00           C  
HETATM   43  C32 UNL     1      -2.247   0.118  -0.064  1.00  0.00           C  
HETATM   44  C33 UNL     1      -2.255  -1.169  -0.840  1.00  0.00           C  
HETATM   45  H1  UNL     1     -10.658  -1.242  -1.133  1.00  0.00           H  
HETATM   46  H2  UNL     1      -9.051  -2.051  -1.382  1.00  0.00           H  
HETATM   47  H3  UNL     1     -10.137  -2.546   0.022  1.00  0.00           H  
HETATM   48  H4  UNL     1      -9.616  -0.728   1.257  1.00  0.00           H  
HETATM   49  H5  UNL     1      -9.710   1.389   0.484  1.00  0.00           H  
HETATM   50  H6  UNL     1     -10.200   0.615  -1.108  1.00  0.00           H  
HETATM   51  H7  UNL     1      -8.457   1.095  -0.751  1.00  0.00           H  
HETATM   52  H8  UNL     1      -7.601  -1.956   0.912  1.00  0.00           H  
HETATM   53  H9  UNL     1      -7.175  -1.033  -0.556  1.00  0.00           H  
HETATM   54  H10 UNL     1      -7.655  -0.063   2.327  1.00  0.00           H  
HETATM   55  H11 UNL     1      -7.478   1.114   1.040  1.00  0.00           H  
HETATM   56  H12 UNL     1      -5.426   0.855   2.351  1.00  0.00           H  
HETATM   57  H13 UNL     1      -5.809  -1.955   1.878  1.00  0.00           H  
HETATM   58  H14 UNL     1      -4.219   2.169  -0.043  1.00  0.00           H  
HETATM   59  H15 UNL     1      -5.199   1.357  -1.307  1.00  0.00           H  
HETATM   60  H16 UNL     1      -5.927   1.964   0.265  1.00  0.00           H  
HETATM   61  H17 UNL     1      -5.002  -1.765  -0.000  1.00  0.00           H  
HETATM   62  H18 UNL     1      -3.130   1.123   1.570  1.00  0.00           H  
HETATM   63  H19 UNL     1      -3.152  -0.724   2.915  1.00  0.00           H  
HETATM   64  H20 UNL     1      -3.435  -1.904   1.528  1.00  0.00           H  
HETATM   65  H21 UNL     1      -1.235  -2.065   1.130  1.00  0.00           H  
HETATM   66  H22 UNL     1      -0.935  -1.143   2.687  1.00  0.00           H  
HETATM   67  H23 UNL     1      -0.803   1.114   2.560  1.00  0.00           H  
HETATM   68  H24 UNL     1       0.755  -1.861   1.094  1.00  0.00           H  
HETATM   69  H25 UNL     1       1.639  -1.118  -2.566  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.097  -1.582  -2.206  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.674  -0.196  -3.321  1.00  0.00           H  
HETATM   72  H28 UNL     1       4.101   0.147  -0.299  1.00  0.00           H  
HETATM   73  H29 UNL     1       5.555  -0.098   0.689  1.00  0.00           H  
HETATM   74  H30 UNL     1       6.889   0.318   2.248  1.00  0.00           H  
HETATM   75  H31 UNL     1       8.759   1.605   3.182  1.00  0.00           H  
HETATM   76  H32 UNL     1       9.225   2.077   1.479  1.00  0.00           H  
HETATM   77  H33 UNL     1       7.872   3.735   2.088  1.00  0.00           H  
HETATM   78  H34 UNL     1       9.368  -0.325   0.592  1.00  0.00           H  
HETATM   79  H35 UNL     1      10.254  -0.290   2.624  1.00  0.00           H  
HETATM   80  H36 UNL     1       7.259  -2.134   1.898  1.00  0.00           H  
HETATM   81  H37 UNL     1       8.548  -3.200  -0.203  1.00  0.00           H  
HETATM   82  H38 UNL     1       7.715  -1.386  -1.053  1.00  0.00           H  
HETATM   83  H39 UNL     1       6.044  -3.058   0.414  1.00  0.00           H  
HETATM   84  H40 UNL     1       4.617   2.397  -0.935  1.00  0.00           H  
HETATM   85  H41 UNL     1       4.159   3.182  -2.890  1.00  0.00           H  
HETATM   86  H42 UNL     1       2.137   2.834  -1.388  1.00  0.00           H  
HETATM   87  H43 UNL     1       2.614   1.803  -0.012  1.00  0.00           H  
HETATM   88  H44 UNL     1       1.090   2.326  -3.142  1.00  0.00           H  
HETATM   89  H45 UNL     1       0.562   0.583  -3.538  1.00  0.00           H  
HETATM   90  H46 UNL     1       2.218   1.121  -3.796  1.00  0.00           H  
HETATM   91  H47 UNL     1       0.337   1.859  -0.411  1.00  0.00           H  
HETATM   92  H48 UNL     1      -1.041  -0.006  -2.413  1.00  0.00           H  
HETATM   93  H49 UNL     1      -0.750   1.766  -2.560  1.00  0.00           H  
HETATM   94  H50 UNL     1      -2.887   1.270  -1.735  1.00  0.00           H  
HETATM   95  H51 UNL     1      -1.922   2.230  -0.519  1.00  0.00           H  
HETATM   96  H52 UNL     1      -2.676  -2.032  -0.302  1.00  0.00           H  
HETATM   97  H53 UNL     1      -1.176  -1.466  -1.027  1.00  0.00           H  
HETATM   98  H54 UNL     1      -2.748  -1.086  -1.812  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4   48
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7    8   56
CONECT    7   57
CONECT    8    9   10   11
CONECT    9   58   59   60
CONECT   10   61
CONECT   11   12   43   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   16   43
CONECT   15   67
CONECT   16   17   17   40
CONECT   17   18   68
CONECT   18   19   19   20
CONECT   20   21   38   69
CONECT   21   22   70   71
CONECT   22   23   35   72
CONECT   23   24
CONECT   24   25   33   73
CONECT   25   26
CONECT   26   27   29   74
CONECT   27   28   75   76
CONECT   28   77
CONECT   29   30   31   78
CONECT   30   79
CONECT   31   32   33   80
CONECT   32   81
CONECT   33   34   82
CONECT   34   83
CONECT   35   36   37   84
CONECT   36   85
CONECT   37   38   86   87
CONECT   38   39   40
CONECT   39   88   89   90
CONECT   40   41   91
CONECT   41   42   92   93
CONECT   42   43   94   95
CONECT   43   44
CONECT   44   96   97   98
END
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SMILES for HMDB0034091 (Ponasteroside A)

[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)C
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INCHI for HMDB0034091 (Ponasteroside A)

InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
WarabisteroneHMDB
Ponasteroside aMeSH
Chemical FormulaC33H54O11
Average Molecular Weight626.784
Monoisotopic Molecular Weight626.366612559
IUPAC Name(1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,11-dihydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one
Traditional Name(1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,11-dihydroxy-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one
CAS Registry Number20117-33-3
SMILES
[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)C
InChI Identifier
InChI=1S/C33H54O11/c1-16(2)6-7-25(37)32(5,41)24-9-11-33(42)18-12-20(35)19-13-22(43-29-28(40)27(39)26(38)23(15-34)44-29)21(36)14-30(19,3)17(18)8-10-31(24,33)4/h12,16-17,19,21-29,34,36-42H,6-11,13-15H2,1-5H3/t17-,19-,21-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+/m0/s1
InChI KeyCNAKQRUFJWYXIC-PPOCGGKUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Cholesterol
  • Steroidal glycoside
  • Tetrahydroxy bile acid, alcohol, or derivatives
  • Cholestane-skeleton
  • Ecdysteroid
  • Hydroxy bile acid, alcohol, or derivatives
  • 22-hydroxysteroid
  • Bile acid, alcohol, or derivatives
  • 20-hydroxysteroid
  • Diterpenoid
  • Oxosteroid
  • Hydroxysteroid
  • 2-hydroxysteroid
  • 14-hydroxysteroid
  • 6-oxosteroid
  • Delta-7-steroid
  • Terpene glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Cyclohexenone
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Tertiary alcohol
  • Ketone
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point278 - 279.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.93 g/LALOGPS
logP0.33ALOGPS
logP0.31ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)12.18ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area197.37 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity159.45 m³·mol⁻¹ChemAxon
Polarizability68.76 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-255.07330932474
DeepCCS[M+Na]+228.89930932474
AllCCS[M+H]+242.832859911
AllCCS[M+H-H2O]+242.132859911
AllCCS[M+NH4]+243.432859911
AllCCS[M+Na]+243.632859911
AllCCS[M-H]-233.832859911
AllCCS[M+Na-2H]-237.832859911
AllCCS[M+HCOO]-242.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ponasteroside A[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)C4556.7Standard polar33892256
Ponasteroside A[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)C4725.8Standard non polar33892256
Ponasteroside A[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O[C@]5([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@](C)(O)[C@H](O)CCC(C)C5027.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ponasteroside A,1TMS,isomer #1CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4680.9Semi standard non polar33892256
Ponasteroside A,1TMS,isomer #2CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4624.2Semi standard non polar33892256
Ponasteroside A,1TMS,isomer #3CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4657.2Semi standard non polar33892256
Ponasteroside A,1TMS,isomer #4CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4647.3Semi standard non polar33892256
Ponasteroside A,1TMS,isomer #5CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4640.3Semi standard non polar33892256
Ponasteroside A,1TMS,isomer #6CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4658.0Semi standard non polar33892256
Ponasteroside A,1TMS,isomer #7CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4680.9Semi standard non polar33892256
Ponasteroside A,1TMS,isomer #8CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4654.6Semi standard non polar33892256
Ponasteroside A,1TMS,isomer #9CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4597.4Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #1CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4531.2Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #10CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4511.3Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #11CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4508.2Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #12CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4489.4Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #13CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4493.5Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #14CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4501.2Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #15CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4468.9Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #16CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4503.5Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #17CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4538.4Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #18CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4492.1Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #19CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4493.5Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #2CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4566.7Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #20CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4519.2Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #21CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4478.7Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #22CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4496.1Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #23CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4528.4Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #24CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4496.0Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #25CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4513.2Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #26CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4472.9Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #27CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4494.7Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #28CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4528.2Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #29CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4513.9Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #3CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4502.6Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #30CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4466.3Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #31CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4514.9Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #32CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4550.4Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #33CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4494.6Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #34CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4513.2Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #35CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4517.0Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #36CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4487.3Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #4CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4523.7Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #5CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4518.3Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #6CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4513.9Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #7CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4532.5Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #8CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4510.4Semi standard non polar33892256
Ponasteroside A,2TMS,isomer #9CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4473.5Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #1CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4451.6Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #10CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4453.9Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #11CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4451.1Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #12CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4472.5Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #13CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4472.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #14CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4410.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #15CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4393.1Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #16CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4395.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #17CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4416.7Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #18CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4410.7Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #19CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4391.3Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #2CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4401.2Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #20CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4385.4Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #21CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4421.3Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #22CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4409.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #23CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4402.5Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #24CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4415.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #25CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4404.4Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #26CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4419.9Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #27CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4401.9Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #28CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4430.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #29CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4399.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #3CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4411.2Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #30CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4408.9Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #31CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4384.2Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #32CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4394.6Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #33CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4403.3Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #34CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4385.4Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #35CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4443.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #36CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4424.1Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #37CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4429.4Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #38CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4441.7Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #39CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4421.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #4CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4408.9Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #40CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4406.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #41CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4413.2Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #42CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4422.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #43CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4398.6Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #44CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4398.9Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #45CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4402.3Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #46CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4381.7Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #47CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4412.9Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #48CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4385.4Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #49CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4402.6Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #5CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4408.6Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #50CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4416.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #51CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4387.4Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #52CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4387.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #53CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4420.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #54CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4396.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #55CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4427.2Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #56CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4425.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #57CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4458.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #58CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4430.3Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #59CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4395.1Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #6CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4432.6Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #60CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4405.7Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #61CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4376.1Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #62CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4403.6Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #63CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4372.7Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #64CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4400.9Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #65CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4414.1Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #66CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4394.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #67CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4411.3Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #68CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4394.3Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #69CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4434.5Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #7CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4432.4Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #70CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4451.4Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #71CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4430.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #72CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4415.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #73CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4380.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #74CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4393.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #75CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4413.4Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #76CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4416.1Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #77CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4388.2Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #78CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4452.8Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #79CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4423.3Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #8CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4444.1Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #80CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4391.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #81CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4434.5Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #82CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4412.6Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #83CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4451.0Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #84CC(C)CC[C@@H](O[Si](C)(C)C)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4416.2Semi standard non polar33892256
Ponasteroside A,3TMS,isomer #9CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4453.3Semi standard non polar33892256
Ponasteroside A,1TBDMS,isomer #1CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4871.6Semi standard non polar33892256
Ponasteroside A,1TBDMS,isomer #2CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4862.6Semi standard non polar33892256
Ponasteroside A,1TBDMS,isomer #3CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4884.9Semi standard non polar33892256
Ponasteroside A,1TBDMS,isomer #4CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4869.4Semi standard non polar33892256
Ponasteroside A,1TBDMS,isomer #5CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4866.1Semi standard non polar33892256
Ponasteroside A,1TBDMS,isomer #6CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4893.1Semi standard non polar33892256
Ponasteroside A,1TBDMS,isomer #7CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4924.4Semi standard non polar33892256
Ponasteroside A,1TBDMS,isomer #8CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4887.2Semi standard non polar33892256
Ponasteroside A,1TBDMS,isomer #9CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4852.8Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #1CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4960.3Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #10CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4997.1Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #11CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4970.8Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #12CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4963.9Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #13CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4977.5Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #14CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4984.1Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #15CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4937.6Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #16CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4984.9Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #17CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C5017.1Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #18CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4947.8Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #19CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4952.8Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #2CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C5000.9Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #20CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4993.8Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #21CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4943.1Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #22CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4968.2Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #23CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C5000.3Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #24CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4950.1Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #25CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4977.1Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #26CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4929.4Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #27CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4974.2Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #28CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C5007.0Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #29CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4984.1Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #3CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4936.4Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #30CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4931.5Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #31CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4999.7Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #32CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C5032.3Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #33CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4958.6Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #34CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C5011.8Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #35CC(C)CC[C@@H](O)[C@](C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4986.7Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #36CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4951.3Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #4CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4954.3Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #5CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4939.8Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #6CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4947.6Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #7CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)[C@H]3CC[C@]12C4964.6Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #8CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C3=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4942.5Semi standard non polar33892256
Ponasteroside A,2TBDMS,isomer #9CC(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C4964.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ponasteroside A GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 10V, Positive-QTOFsplash10-0ar4-0000936000-ddc2f5611805fc4579ae2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 20V, Positive-QTOFsplash10-0002-1202910000-7877fd07f96ed41a7e0e2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 40V, Positive-QTOFsplash10-05mk-7213900000-809b59d93002c790d7b52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 10V, Negative-QTOFsplash10-004i-1200529000-3fdc24366b614081c0d22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 20V, Negative-QTOFsplash10-03dj-1202911000-7c89f7a1e10ef59a21182019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 40V, Negative-QTOFsplash10-03dl-5206900000-6047fe6a7f4b6e1eb3ee2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 10V, Negative-QTOFsplash10-004i-0000009000-51e4a62f1217dfea309c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 20V, Negative-QTOFsplash10-0bvi-5001947000-6fa6cf7ad5d774e5625e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 40V, Negative-QTOFsplash10-052g-9100421000-a50242b2bf462b6538442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 10V, Positive-QTOFsplash10-004i-0000219000-73597a4dd4d4a8850ffc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 20V, Positive-QTOFsplash10-004i-9800101000-a28bb38e0a840017bf482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ponasteroside A 40V, Positive-QTOFsplash10-0059-7904420000-896568e13c0d755057d62021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
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 IDNot Available
KNApSAcK IDC00057225
Chemspider ID19990519
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12314455
PDB IDNot Available
ChEBI ID176258
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.