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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:31:35 UTC

Update Date

2022-03-07 02:54:11 UTC

HMDB ID

HMDB0034636

Secondary Accession Numbers

HMDB34636

Metabolite Identification

Common Name

Phytolaccasaponin G

Description

Phytolaccasaponin G belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Phytolaccasaponin G.

Structure

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


  Mrv0541 02241220042D          

 47 52  0  0  0  0            999 V2000
   -2.1428   -2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -1.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309    2.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    3.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -3.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -1.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -2.3787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  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
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0034636
     RDKit          3D
Phytolaccasaponin G
103108  0  0  0  0  0  0  0  0999 V2000
   -9.4222   -1.7967   -2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7350   -1.0088   -1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3719   -1.1958   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -2.0653   -2.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -0.3927   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9493   -0.3643   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    0.5378   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.3856   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
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 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
M  END


  Mrv0541 02241220042D          

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    2.8591    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
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 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
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 31 32  2  0  0  0  0
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 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
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 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034636

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)

> <INCHI_KEY>
SFZVDNKTWPZIJG-UHFFFAOYSA-N

> <FORMULA>
C36H56O11

> <MOLECULAR_WEIGHT>
664.8232

> <EXACT_MASS>
664.382262634

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
72.87461297754885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.436244620999999

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.240078228033772

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.520674857310247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7877663213194737

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
169.69780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034636
     RDKit          3D
Phytolaccasaponin G
103108  0  0  0  0  0  0  0  0999 V2000
   -9.4222   -1.7967   -2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7350   -1.0088   -1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3719   -1.1958   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -2.0653   -2.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -0.3927   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1920   -0.6708    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090    1.0585   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    1.8073   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.4667    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    1.9044    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526    2.4985    1.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298    1.7093    2.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    2.3067    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    1.8679    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    0.3634    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.1773    2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -0.0842    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -0.4087   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -0.3643   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    0.5378   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.3856   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.5629   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    1.5074   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    1.2008    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.7614   -0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.2200    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -0.3540    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260   -0.7500    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481   -1.8593    1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3675   -0.6405    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652   -0.3273   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    0.6230    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    1.2418    1.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    0.3869    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   -0.0490    2.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -1.1645   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -1.0360   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.6126   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -3.4773   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -1.0002   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.6841    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -1.3870    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.0920    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    0.6798    1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -0.0275    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -0.8265   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5201   -2.8546   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5192   -0.7188    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4447    1.5679   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -0.3488   -3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.9348   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    1.4506   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    2.1219    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    2.3077   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6035   -0.4926    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -0.9019    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -1.4840   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1940    1.3148    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3742   -0.0497   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.2890   -2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -1.7817   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -2.8409    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -2.7474   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -3.3991   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.6372   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.5514    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -2.8041    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -2.0115    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -1.8403    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    0.1351    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    1.7292    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.3788    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877   -0.3805    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -1.8932   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -0.7944   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 26 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 17 46  1  0
 46 47  1  0
 47  5  1  0
 46  9  1  0
 44 15  1  0
 44 20  1  0
 41 21  1  0
 35 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 16 63  1  0
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 18 66  1  0
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 31 81  1  0
 32 82  1  0
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 34 84  1  0
 35 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
M  END

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  O   UNK     0      -4.000  -4.440   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.665  -3.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.665  -2.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.331  -1.360   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001  -2.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.001  -0.590   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.000  -1.360   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.001  -3.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.336  -4.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.670  -3.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.670  -2.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.336  -1.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.336   0.182   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.670   0.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.003   0.182   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.337   0.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.337   2.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.669   3.262   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.660   4.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.004   2.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.004   0.950   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.669   0.182   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.669  -1.360   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.337  -2.130   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.003  -1.360   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.003  -2.897   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.164   4.173   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.681   4.440   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.207   5.888   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.339   0.182   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.004  -0.590   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.004  -2.130   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.795  -7.066   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.322  -5.618   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.331  -4.440   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.343  -5.618   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.440  -3.462   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335  -3.670   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.335  -2.130   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.669  -1.360   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.004  -2.130   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.004  -3.670   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.669  -4.440   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.669  -5.980   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.339  -4.440   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.339  -1.360   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.217   7.066   0.000  0.00  0.00           C+0
CONECT    1    2   38                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   12                                             
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    5    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25   37                                             
CONECT   12    5   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   16   21   23   31                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   11   15   24   26                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   18   27   29                                                  
CONECT   29   28   47                                                       
CONECT   30   31                                                            
CONECT   31   22   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   33   35                                                       
CONECT   35    2    8   34   36                                             
CONECT   36   35                                                            
CONECT   37   11                                                            
CONECT   38    1   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   29                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0034636
HETATM    1  C1  UNL     1      -9.422  -1.797  -2.561  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.735  -1.009  -1.609  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.372  -1.196  -1.433  1.00  0.00           C  
HETATM    4  O2  UNL     1      -6.808  -2.065  -2.136  1.00  0.00           O  
HETATM    5  C3  UNL     1      -6.592  -0.393  -0.441  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.192  -0.671   0.892  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.709   1.059  -0.866  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.413   1.807  -0.854  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.597   1.467   0.342  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.318   1.904   1.554  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.453   2.498   1.478  1.00  0.00           O  
HETATM   12  O4  UNL     1      -4.830   1.709   2.827  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.325   2.307   0.307  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.247   1.868   1.248  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.935   0.363   1.151  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.229  -0.177   2.514  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.833  -0.084   0.066  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.391  -0.409  -1.108  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.949  -0.364  -1.510  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.163   0.538  -0.565  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.286   0.386  -0.964  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.250   0.563  -2.506  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.153   1.507  -0.499  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.496   1.201   0.008  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.532   1.761  -0.783  1.00  0.00           O  
HETATM   26  C21 UNL     1       3.853  -0.220   0.257  1.00  0.00           C  
HETATM   27  O6  UNL     1       5.252  -0.354   0.173  1.00  0.00           O  
HETATM   28  C22 UNL     1       5.826  -0.750   1.356  1.00  0.00           C  
HETATM   29  O7  UNL     1       6.648  -1.859   1.177  1.00  0.00           O  
HETATM   30  C23 UNL     1       7.306  -1.699  -0.034  1.00  0.00           C  
HETATM   31  C24 UNL     1       8.367  -0.641   0.145  1.00  0.00           C  
HETATM   32  O8  UNL     1       8.865  -0.327  -1.123  1.00  0.00           O  
HETATM   33  C25 UNL     1       7.823   0.623   0.760  1.00  0.00           C  
HETATM   34  O9  UNL     1       8.912   1.242   1.417  1.00  0.00           O  
HETATM   35  C26 UNL     1       6.768   0.387   1.782  1.00  0.00           C  
HETATM   36  O10 UNL     1       7.373  -0.049   2.965  1.00  0.00           O  
HETATM   37  C27 UNL     1       3.262  -1.164  -0.719  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.868  -1.036  -2.104  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.526  -2.613  -0.309  1.00  0.00           C  
HETATM   40  O11 UNL     1       2.954  -3.477  -1.250  1.00  0.00           O  
HETATM   41  C30 UNL     1       1.762  -1.000  -0.726  1.00  0.00           C  
HETATM   42  C31 UNL     1       1.239  -1.684   0.476  1.00  0.00           C  
HETATM   43  C32 UNL     1      -0.208  -1.387   0.841  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.514   0.092   0.812  1.00  0.00           C  
HETATM   45  C34 UNL     1       0.338   0.680   1.911  1.00  0.00           C  
HETATM   46  C35 UNL     1      -4.296  -0.028   0.327  1.00  0.00           C  
HETATM   47  C36 UNL     1      -5.145  -0.827  -0.585  1.00  0.00           C  
HETATM   48  H1  UNL     1      -9.520  -2.855  -2.228  1.00  0.00           H  
HETATM   49  H2  UNL     1      -8.929  -1.757  -3.540  1.00  0.00           H  
HETATM   50  H3  UNL     1     -10.470  -1.397  -2.591  1.00  0.00           H  
HETATM   51  H4  UNL     1      -7.892   0.191   1.111  1.00  0.00           H  
HETATM   52  H5  UNL     1      -7.893  -1.554   0.871  1.00  0.00           H  
HETATM   53  H6  UNL     1      -6.519  -0.719   1.743  1.00  0.00           H  
HETATM   54  H7  UNL     1      -7.502   1.574  -0.307  1.00  0.00           H  
HETATM   55  H8  UNL     1      -7.084   1.098  -1.944  1.00  0.00           H  
HETATM   56  H9  UNL     1      -5.668   2.892  -0.789  1.00  0.00           H  
HETATM   57  H10 UNL     1      -4.881   1.665  -1.817  1.00  0.00           H  
HETATM   58  H11 UNL     1      -4.659   2.444   3.496  1.00  0.00           H  
HETATM   59  H12 UNL     1      -3.633   3.327   0.622  1.00  0.00           H  
HETATM   60  H13 UNL     1      -2.960   2.434  -0.741  1.00  0.00           H  
HETATM   61  H14 UNL     1      -1.356   2.480   1.025  1.00  0.00           H  
HETATM   62  H15 UNL     1      -2.561   2.165   2.269  1.00  0.00           H  
HETATM   63  H16 UNL     1      -1.629  -1.036   2.851  1.00  0.00           H  
HETATM   64  H17 UNL     1      -2.105   0.691   3.242  1.00  0.00           H  
HETATM   65  H18 UNL     1      -3.275  -0.477   2.708  1.00  0.00           H  
HETATM   66  H19 UNL     1      -3.030  -0.759  -1.945  1.00  0.00           H  
HETATM   67  H20 UNL     1      -0.917   0.137  -2.523  1.00  0.00           H  
HETATM   68  H21 UNL     1      -0.597  -1.364  -1.626  1.00  0.00           H  
HETATM   69  H22 UNL     1      -0.445   1.568  -0.812  1.00  0.00           H  
HETATM   70  H23 UNL     1       0.966  -0.349  -3.017  1.00  0.00           H  
HETATM   71  H24 UNL     1       2.271   0.935  -2.830  1.00  0.00           H  
HETATM   72  H25 UNL     1       0.606   1.451  -2.679  1.00  0.00           H  
HETATM   73  H26 UNL     1       1.534   2.122   0.227  1.00  0.00           H  
HETATM   74  H27 UNL     1       2.302   2.308  -1.299  1.00  0.00           H  
HETATM   75  H28 UNL     1       3.617   1.740   0.998  1.00  0.00           H  
HETATM   76  H29 UNL     1       4.666   2.720  -0.556  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.604  -0.493   1.300  1.00  0.00           H  
HETATM   78  H31 UNL     1       5.081  -0.902   2.164  1.00  0.00           H  
HETATM   79  H32 UNL     1       6.654  -1.484  -0.881  1.00  0.00           H  
HETATM   80  H33 UNL     1       7.858  -2.646  -0.294  1.00  0.00           H  
HETATM   81  H34 UNL     1       9.190  -1.086   0.743  1.00  0.00           H  
HETATM   82  H35 UNL     1       9.681   0.222  -1.079  1.00  0.00           H  
HETATM   83  H36 UNL     1       7.479   1.349   0.008  1.00  0.00           H  
HETATM   84  H37 UNL     1       9.363   0.497   1.908  1.00  0.00           H  
HETATM   85  H38 UNL     1       6.194   1.315   1.926  1.00  0.00           H  
HETATM   86  H39 UNL     1       7.456  -1.050   2.982  1.00  0.00           H  
HETATM   87  H40 UNL     1       4.374  -0.050  -2.250  1.00  0.00           H  
HETATM   88  H41 UNL     1       3.160  -1.289  -2.913  1.00  0.00           H  
HETATM   89  H42 UNL     1       4.709  -1.782  -2.244  1.00  0.00           H  
HETATM   90  H43 UNL     1       3.296  -2.841   0.721  1.00  0.00           H  
HETATM   91  H44 UNL     1       4.638  -2.747  -0.460  1.00  0.00           H  
HETATM   92  H45 UNL     1       3.455  -3.399  -2.101  1.00  0.00           H  
HETATM   93  H46 UNL     1       1.438  -1.637  -1.606  1.00  0.00           H  
HETATM   94  H47 UNL     1       1.878  -1.551   1.389  1.00  0.00           H  
HETATM   95  H48 UNL     1       1.258  -2.804   0.312  1.00  0.00           H  
HETATM   96  H49 UNL     1      -0.844  -2.011   0.216  1.00  0.00           H  
HETATM   97  H50 UNL     1      -0.285  -1.840   1.867  1.00  0.00           H  
HETATM   98  H51 UNL     1       0.016   0.135   2.854  1.00  0.00           H  
HETATM   99  H52 UNL     1       0.162   1.729   2.130  1.00  0.00           H  
HETATM  100  H53 UNL     1       1.413   0.379   1.841  1.00  0.00           H  
HETATM  101  H54 UNL     1      -4.588  -0.381   1.338  1.00  0.00           H  
HETATM  102  H55 UNL     1      -5.117  -1.893  -0.237  1.00  0.00           H  
HETATM  103  H56 UNL     1      -4.944  -0.794  -1.653  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   47
CONECT    6   51   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   13   46
CONECT   10   11   11   12
CONECT   12   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   17   44
CONECT   16   63   64   65
CONECT   17   18   18   46
CONECT   18   19   66
CONECT   19   20   67   68
CONECT   20   21   44   69
CONECT   21   22   23   41
CONECT   22   70   71   72
CONECT   23   24   73   74
CONECT   24   25   26   75
CONECT   25   76
CONECT   26   27   37   77
CONECT   27   28
CONECT   28   29   35   78
CONECT   29   30
CONECT   30   31   79   80
CONECT   31   32   33   81
CONECT   32   82
CONECT   33   34   35   83
CONECT   34   84
CONECT   35   36   85
CONECT   36   86
CONECT   37   38   39   41
CONECT   38   87   88   89
CONECT   39   40   90   91
CONECT   40   92
CONECT   41   42   93
CONECT   42   43   94   95
CONECT   43   44   96   97
CONECT   44   45
CONECT   45   98   99  100
CONECT   46   47  101
CONECT   47  102  103
END

HMDB0034636
     RDKit          3D
Phytolaccasaponin G
103108  0  0  0  0  0  0  0  0999 V2000
   -9.4222   -1.7967   -2.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7350   -1.0088   -1.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3719   -1.1958   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8083   -2.0653   -2.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5917   -0.3927   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1920   -0.6708    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090    1.0585   -0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129    1.8073   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974    1.4667    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184    1.9044    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526    2.4985    1.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298    1.7093    2.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253    2.3067    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473    1.8679    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    0.3634    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -0.1773    2.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -0.0842    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914   -0.4087   -1.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -0.3643   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    0.5378   -0.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    0.3856   -0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    0.5629   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    1.5074   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964    1.2008    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.7614   -0.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.2200    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -0.3540    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260   -0.7500    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481   -1.8593    1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064   -1.6985   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3675   -0.6405    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652   -0.3273   -1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8228    0.6230    0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    1.2418    1.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    0.3869    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731   -0.0490    2.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -1.1645   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675   -1.0360   -2.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -2.6126   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -3.4773   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7619   -1.0002   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -1.6841    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -1.3870    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.0920    0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    0.6798    1.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -0.0275    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -0.8265   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5201   -2.8546   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9287   -1.7570   -3.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4699   -1.3969   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8922    0.1908    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935   -1.5540    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5192   -0.7188    1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5016    1.5736   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0837    1.0981   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676    2.8925   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806    1.6649   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586    2.4437    3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334    3.3270    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599    2.4343   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3558    2.4796    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    2.1646    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -1.0356    2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046    0.6912    3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2746   -0.4770    2.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300   -0.7590   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    0.1369   -2.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -1.3638   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447    1.5679   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -0.3488   -3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    0.9348   -2.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    1.4506   -2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    2.1219    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022    2.3077   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170    1.7399    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    2.7201   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -0.4926    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -0.9019    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543   -1.4840   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8577   -2.6459   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902   -1.0856    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6808    0.2217   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794    1.3494    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3626    0.4971    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    1.3148    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555   -1.0500    2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3742   -0.0497   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.2890   -2.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7086   -1.7817   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -2.8409    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -2.7474   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547   -3.3991   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.6372   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.5514    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -2.8041    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -2.0115    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -1.8403    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    0.1351    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    1.7292    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    0.3788    1.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877   -0.3805    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -1.8932   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -0.7944   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 26 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 37 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 17 46  1  0
 46 47  1  0
 47  5  1  0
 46  9  1  0
 44 15  1  0
 44 20  1  0
 41 21  1  0
 35 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 16 63  1  0
 16 64  1  0
 16 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 25 76  1  0
 26 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 36 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 47102  1  0
 47103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phytolaccoside b	HMDB
11-Hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
3-O-beta-D-Xylopiranosyl-phytolaccagenin	MeSH

Chemical Formula

C₃₆H₅₆O₁₁

Average Molecular Weight

664.8232

Monoisotopic Molecular Weight

664.382262634

IUPAC Name

11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

60820-94-2

SMILES

COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O

InChI Identifier

InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)

InChI Key

SFZVDNKTWPZIJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
12-hydroxysteroid
Hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Methyl ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034636)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034636)

Source

Endogenous

Endogenous (HMDB: HMDB0034636)

Plant

Plant (HMDB: HMDB0034636)

Animal

Animal (HMDB: HMDB0034636)

Exogenous

Food

Food (HMDB: HMDB0034636)

Vegetable

Shoot vegetable

American pokeweed (FooDB: FOOD00437)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034636)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034636)

Cellular process

Cell signaling (HMDB: HMDB0034636)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034636)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034636)

Nutrient

Nutrient (HMDB: HMDB0034636)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034636)

Emulsifier (HMDB: HMDB0034636)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	266 - 269 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.077 g/L	ALOGPS
logP	2.46	ALOGPS
logP	2.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	169.7 m³·mol⁻¹	ChemAxon
Polarizability	72.87 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	248.858	31661259
DarkChem	[M-H]-	236.074	31661259
DeepCCS	[M-2H]-	282.706	30932474
DeepCCS	[M+Na]+	257.469	30932474
AllCCS	[M+H]+	249.1	32859911
AllCCS	[M+H-H2O]+	248.5	32859911
AllCCS	[M+NH4]+	249.6	32859911
AllCCS	[M+Na]+	249.7	32859911
AllCCS	[M-H]-	229.5	32859911
AllCCS	[M+Na-2H]-	233.7	32859911
AllCCS	[M+HCOO]-	238.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytolaccasaponin G	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	3290.8	Standard polar	33892256
Phytolaccasaponin G	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	4468.2	Standard non polar	33892256
Phytolaccasaponin G	COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O	5243.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytolaccasaponin G GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 10V, Positive-QTOF	splash10-015a-0000169000-be20d45fb2f2bab49af3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 20V, Positive-QTOF	splash10-014i-0100292000-36db82aa46c82d4434c5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 40V, Positive-QTOF	splash10-00dr-1211940000-3bbd27f3c58c7d5bb112	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 10V, Negative-QTOF	splash10-03ea-1100039000-732ecec7ddc58d12e05a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 20V, Negative-QTOF	splash10-01q9-0100497000-dc2925d3c080e2d57d6f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 40V, Negative-QTOF	splash10-0udv-5000790000-f5d33df7fef326e64a7d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 10V, Negative-QTOF	splash10-03di-0000019000-2206c3cfe946313f1339	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 20V, Negative-QTOF	splash10-002g-9600223000-fe78e00cb591181e39b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 40V, Negative-QTOF	splash10-06r6-6400590000-c46defdfa62134072371	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 10V, Positive-QTOF	splash10-014i-0000039000-4dcf0849145e663a8b5b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 20V, Positive-QTOF	splash10-014i-0201789000-c0952810a3be7d99b5a5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytolaccasaponin G 40V, Positive-QTOF	splash10-0159-3916340000-96ff6dce9e0358ef298d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013159

KNApSAcK ID

C00003542

Chemspider ID

4247553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5070782

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Phytolaccasaponin G (HMDB0034636)

MOL for HMDB0034636 (Phytolaccasaponin G)

3D MOL for HMDB0034636 (Phytolaccasaponin G)

3D SDF for HMDB0034636 (Phytolaccasaponin G)

3D-SDF for HMDB0034636 (Phytolaccasaponin G)

PDB for HMDB0034636 (Phytolaccasaponin G)

3D PDB for HMDB0034636 (Phytolaccasaponin G)

SMILES for HMDB0034636 (Phytolaccasaponin G)

INCHI for HMDB0034636 (Phytolaccasaponin G)

Structure for HMDB0034636 (Phytolaccasaponin G)

3D Structure for HMDB0034636 (Phytolaccasaponin G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra