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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:59:53 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034201

Secondary Accession Numbers

HMDB34201

Metabolite Identification

Common Name

Physalolactone B 3-glucoside

Description

Physalolactone B 3-glucoside belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated. Physalolactone B 3-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061307392D          

 47 52  0  0  0  0            999 V2000
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    3.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -2.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    4.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  2  0  0  0  0
 19  3  1  0  0  0  0
 20  7  2  0  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 27 15  1  0  0  0  0
 28 13  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 18  1  0  0  0  0
 33 31  1  0  0  0  0
 34  4  1  0  0  0  0
 34 12  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
 35 27  1  0  0  0  0
 36  6  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 37 16  1  0  0  0  0
 38 19  2  0  0  0  0
 39 29  1  0  0  0  0
 40 30  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  2  0  0  0  0
 43 36  1  0  0  0  0
 44 19  1  0  0  0  0
 44 27  1  0  0  0  0
 45 21  1  0  0  0  0
 45 33  1  0  0  0  0
 46 25  1  0  0  0  0
 46 33  1  0  0  0  0
 47 28  1  0  0  0  0
 47 32  1  0  0  0  0
M  END

HMDB0034201
     RDKit          3D
Physalolactone B 3-glucoside
101106  0  0  0  0  0  0  0  0999 V2000
    2.2752   -3.9982   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -2.9763    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -3.2703    1.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -1.6633    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.5653    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    0.0555    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.4309    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    1.2513    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391    0.6752    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    1.5265   -0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    1.0153   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356   -0.1126   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7635    0.2828   -3.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248    0.6014    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6153    1.7374    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4240   -0.2908    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540   -0.4950    2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    0.4471    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    1.6795    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    1.2073   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.7406   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    0.5388   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.0806   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    0.6300   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -0.0762   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    0.4648   -2.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -0.1744   -2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147   -0.8711   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636   -1.3700   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149   -2.0481    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -2.5166   -1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722   -0.5714   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543    0.6737    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8189    1.0947    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9684    2.5148    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8725    0.3438    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1503    0.8648    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7755   -1.0376    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7597   -1.8002    0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6035   -1.4385    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -0.0433   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    1.4052   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -0.7083    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2120    0.3426    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.5315    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.7847    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -5.0224   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -3.7850   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9021   -0.8076    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1060    0.0093   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1806   -2.3127    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 95  1  0
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 44 97  1  0
 45 98  1  0
 47 99  1  0
 47100  1  0
 47101  1  0
M  END


  Mrv0541 05061307392D          

 47 52  0  0  0  0            999 V2000
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  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
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 17  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0034201

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC(CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O11/c1-17-13-28(47-32(42)18(17)2)36(6,43)26-10-9-23-22-8-7-20-14-21(45-33-31(41)30(40)29(39)25(16-37)46-33)15-27(44-19(3)38)35(20,5)24(22)11-12-34(23,26)4/h7,21-31,33,37,39-41,43H,8-16H2,1-6H3

> <INCHI_KEY>
OWQMNZPAYJJMMA-UHFFFAOYSA-N

> <FORMULA>
C36H54O11

> <MOLECULAR_WEIGHT>
662.8074

> <EXACT_MASS>
662.36661257

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
73.03738343286022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.016741737666666

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.11062197785514

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199069856021847

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428925015

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999995

> <JCHEM_REFRACTIVITY>
170.05380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034201
     RDKit          3D
Physalolactone B 3-glucoside
101106  0  0  0  0  0  0  0  0999 V2000
    2.2752   -3.9982   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -2.9763    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -3.2703    1.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -1.6633    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.5653    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    0.0555    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.4309    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    1.2513    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391    0.6752    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    1.5265   -0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    1.0153   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356   -0.1126   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7635    0.2828   -3.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248    0.6014    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6153    1.7374    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4240   -0.2908    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9772    0.7406   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0977    0.0806   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    0.6300   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -0.0762   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    0.4648   -2.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -0.1744   -2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147   -0.8711   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8725    0.3438    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1503    0.8648    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0384   -0.0433   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    1.4052   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8094   -0.9616    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    0.3426    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.5315    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.7847    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1060    0.0093   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0863    1.7709   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    1.7123    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    2.0804   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6753   -1.7442   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -1.3371    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.0901    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    1.5309    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    2.5035    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    2.2351    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  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
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 28 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46  5  1  0
 18  9  1  0
 46 21  1  0
 45 24  1  0
 41 25  1  0
 40 32  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  9 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 47 99  1  0
 47100  1  0
 47101  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.663   7.883   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.911   6.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.098   2.075   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.777  -3.211   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.298   5.241   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.717   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.387   4.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.261  -2.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.827   4.236   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.268  -4.117   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.752  -3.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.229  -2.398   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.192   6.878   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.222  -1.221   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.300  -4.659   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.129   4.573   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.791  -5.566   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.759  -5.024   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.287  -2.127   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.612   8.305   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.666   3.965   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -3.737  -1.492   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.247   5.662   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7    8   20                                                       
CONECT    8    7   22                                                       
CONECT    9   10   23                                                       
CONECT   10    9   26                                                       
CONECT   11   12   24                                                       
CONECT   12   11   34                                                       
CONECT   13   17   28                                                       
CONECT   14   20   21                                                       
CONECT   15   21   27                                                       
CONECT   16   25   37                                                       
CONECT   17    1   13   18                                                  
CONECT   18    2   17   32                                                  
CONECT   19    3   38   44                                                  
CONECT   20    7   14   35                                                  
CONECT   21   14   15   45                                                  
CONECT   22    8   23   24                                                  
CONECT   23    9   22   34                                                  
CONECT   24   11   22   35                                                  
CONECT   25   16   29   46                                                  
CONECT   26   10   34   36                                                  
CONECT   27   15   35   44                                                  
CONECT   28   13   36   47                                                  
CONECT   29   25   30   39                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   33   41                                                  
CONECT   32   18   42   47                                                  
CONECT   33   31   45   46                                                  
CONECT   34    4   12   23   26                                             
CONECT   35    5   20   24   27                                             
CONECT   36    6   26   28   43                                             
CONECT   37   16                                                            
CONECT   38   19                                                            
CONECT   39   29                                                            
CONECT   40   30                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   36                                                            
CONECT   44   19   27                                                       
CONECT   45   21   33                                                       
CONECT   46   25   33                                                       
CONECT   47   28   32                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

COMPND    HMDB0034201
HETATM    1  C1  UNL     1       2.275  -3.998  -0.685  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.973  -2.976   0.368  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.525  -3.270   1.487  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.209  -1.663   0.063  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.986  -0.565   0.918  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.355   0.055   1.265  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.152   0.431   0.070  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.203   1.251   0.496  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.439   0.675   0.247  1.00  0.00           C  
HETATM   10  O4  UNL     1       7.186   1.527  -0.559  1.00  0.00           O  
HETATM   11  C7  UNL     1       8.420   1.015  -0.879  1.00  0.00           C  
HETATM   12  C8  UNL     1       8.336  -0.113  -1.890  1.00  0.00           C  
HETATM   13  O5  UNL     1       7.763   0.283  -3.074  1.00  0.00           O  
HETATM   14  C9  UNL     1       9.225   0.601   0.335  1.00  0.00           C  
HETATM   15  O6  UNL     1       9.615   1.737   1.008  1.00  0.00           O  
HETATM   16  C10 UNL     1       8.424  -0.291   1.258  1.00  0.00           C  
HETATM   17  O7  UNL     1       9.154  -0.495   2.405  1.00  0.00           O  
HETATM   18  C11 UNL     1       7.134   0.447   1.567  1.00  0.00           C  
HETATM   19  O8  UNL     1       7.451   1.680   2.148  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.391   1.207  -0.987  1.00  0.00           C  
HETATM   21  C13 UNL     1       1.977   0.741  -1.079  1.00  0.00           C  
HETATM   22  C14 UNL     1       1.467   0.539  -2.269  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.098   0.081  -2.432  1.00  0.00           C  
HETATM   24  C16 UNL     1      -0.788   0.630  -1.335  1.00  0.00           C  
HETATM   25  C17 UNL     1      -2.082  -0.076  -1.540  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.981   0.465  -2.592  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.344  -0.174  -2.264  1.00  0.00           C  
HETATM   28  C20 UNL     1      -4.115  -0.871  -0.941  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.264  -1.370  -0.237  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.115  -2.048   1.081  1.00  0.00           C  
HETATM   31  O9  UNL     1      -5.691  -2.517  -1.059  1.00  0.00           O  
HETATM   32  C23 UNL     1      -6.572  -0.571  -0.258  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.554   0.674   0.536  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.819   1.095   1.107  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.968   2.515   1.592  1.00  0.00           C  
HETATM   36  C27 UNL     1      -8.873   0.344   1.248  1.00  0.00           C  
HETATM   37  C28 UNL     1     -10.150   0.865   1.853  1.00  0.00           C  
HETATM   38  C29 UNL     1      -8.775  -1.038   0.799  1.00  0.00           C  
HETATM   39  O10 UNL     1      -9.760  -1.800   0.912  1.00  0.00           O  
HETATM   40  O11 UNL     1      -7.604  -1.439   0.271  1.00  0.00           O  
HETATM   41  C30 UNL     1      -3.038  -0.043  -0.325  1.00  0.00           C  
HETATM   42  C31 UNL     1      -3.358   1.405  -0.138  1.00  0.00           C  
HETATM   43  C32 UNL     1      -2.297  -0.708   0.776  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.809  -0.962   0.464  1.00  0.00           C  
HETATM   45  C34 UNL     1      -0.212   0.343   0.027  1.00  0.00           C  
HETATM   46  C35 UNL     1       1.231   0.531   0.198  1.00  0.00           C  
HETATM   47  C36 UNL     1       1.525   1.785   1.046  1.00  0.00           C  
HETATM   48  H1  UNL     1       2.149  -5.022  -0.312  1.00  0.00           H  
HETATM   49  H2  UNL     1       1.748  -3.785  -1.634  1.00  0.00           H  
HETATM   50  H3  UNL     1       3.375  -3.887  -0.905  1.00  0.00           H  
HETATM   51  H4  UNL     1       1.573  -0.832   1.902  1.00  0.00           H  
HETATM   52  H5  UNL     1       3.255   0.804   2.049  1.00  0.00           H  
HETATM   53  H6  UNL     1       3.902  -0.808   1.754  1.00  0.00           H  
HETATM   54  H7  UNL     1       4.529  -0.509  -0.386  1.00  0.00           H  
HETATM   55  H8  UNL     1       6.257  -0.304  -0.226  1.00  0.00           H  
HETATM   56  H9  UNL     1       9.003   1.829  -1.378  1.00  0.00           H  
HETATM   57  H10 UNL     1       7.797  -0.952  -1.393  1.00  0.00           H  
HETATM   58  H11 UNL     1       9.340  -0.516  -2.130  1.00  0.00           H  
HETATM   59  H12 UNL     1       7.191  -0.462  -3.404  1.00  0.00           H  
HETATM   60  H13 UNL     1      10.106   0.009  -0.055  1.00  0.00           H  
HETATM   61  H14 UNL     1      10.179   2.340   0.493  1.00  0.00           H  
HETATM   62  H15 UNL     1       8.158  -1.223   0.738  1.00  0.00           H  
HETATM   63  H16 UNL     1       9.781   0.243   2.612  1.00  0.00           H  
HETATM   64  H17 UNL     1       6.461  -0.109   2.227  1.00  0.00           H  
HETATM   65  H18 UNL     1       7.274   2.434   1.548  1.00  0.00           H  
HETATM   66  H19 UNL     1       3.939   0.984  -1.955  1.00  0.00           H  
HETATM   67  H20 UNL     1       3.492   2.305  -0.891  1.00  0.00           H  
HETATM   68  H21 UNL     1       2.070   0.715  -3.168  1.00  0.00           H  
HETATM   69  H22 UNL     1       0.129  -1.051  -2.387  1.00  0.00           H  
HETATM   70  H23 UNL     1      -0.336   0.287  -3.434  1.00  0.00           H  
HETATM   71  H24 UNL     1      -0.864   1.721  -1.530  1.00  0.00           H  
HETATM   72  H25 UNL     1      -1.911  -1.162  -1.798  1.00  0.00           H  
HETATM   73  H26 UNL     1      -2.650   0.125  -3.596  1.00  0.00           H  
HETATM   74  H27 UNL     1      -3.016   1.552  -2.624  1.00  0.00           H  
HETATM   75  H28 UNL     1      -4.583  -0.901  -3.073  1.00  0.00           H  
HETATM   76  H29 UNL     1      -5.069   0.626  -2.261  1.00  0.00           H  
HETATM   77  H30 UNL     1      -3.488  -1.797  -1.313  1.00  0.00           H  
HETATM   78  H31 UNL     1      -6.181  -2.313   1.392  1.00  0.00           H  
HETATM   79  H32 UNL     1      -4.754  -1.428   1.912  1.00  0.00           H  
HETATM   80  H33 UNL     1      -4.655  -3.068   1.035  1.00  0.00           H  
HETATM   81  H34 UNL     1      -4.891  -2.981  -1.362  1.00  0.00           H  
HETATM   82  H35 UNL     1      -6.900  -0.356  -1.292  1.00  0.00           H  
HETATM   83  H36 UNL     1      -5.807   0.674   1.364  1.00  0.00           H  
HETATM   84  H37 UNL     1      -6.219   1.570  -0.098  1.00  0.00           H  
HETATM   85  H38 UNL     1      -7.602   2.604   2.641  1.00  0.00           H  
HETATM   86  H39 UNL     1      -9.023   2.845   1.478  1.00  0.00           H  
HETATM   87  H40 UNL     1      -7.310   3.130   0.962  1.00  0.00           H  
HETATM   88  H41 UNL     1     -10.714  -0.029   2.185  1.00  0.00           H  
HETATM   89  H42 UNL     1     -10.687   1.537   1.186  1.00  0.00           H  
HETATM   90  H43 UNL     1      -9.829   1.379   2.801  1.00  0.00           H  
HETATM   91  H44 UNL     1      -4.086   1.771  -0.916  1.00  0.00           H  
HETATM   92  H45 UNL     1      -3.738   1.712   0.827  1.00  0.00           H  
HETATM   93  H46 UNL     1      -2.473   2.080  -0.348  1.00  0.00           H  
HETATM   94  H47 UNL     1      -2.327  -0.222   1.750  1.00  0.00           H  
HETATM   95  H48 UNL     1      -2.690  -1.771   0.818  1.00  0.00           H  
HETATM   96  H49 UNL     1      -0.675  -1.744  -0.299  1.00  0.00           H  
HETATM   97  H50 UNL     1      -0.402  -1.337   1.418  1.00  0.00           H  
HETATM   98  H51 UNL     1      -0.706   1.090   0.737  1.00  0.00           H  
HETATM   99  H52 UNL     1       1.351   1.531   2.125  1.00  0.00           H  
HETATM  100  H53 UNL     1       0.698   2.504   0.786  1.00  0.00           H  
HETATM  101  H54 UNL     1       2.485   2.235   0.840  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   46   51
CONECT    6    7   52   53
CONECT    7    8   20   54
CONECT    8    9
CONECT    9   10   18   55
CONECT   10   11
CONECT   11   12   14   56
CONECT   12   13   57   58
CONECT   13   59
CONECT   14   15   16   60
CONECT   15   61
CONECT   16   17   18   62
CONECT   17   63
CONECT   18   19   64
CONECT   19   65
CONECT   20   21   66   67
CONECT   21   22   22   46
CONECT   22   23   68
CONECT   23   24   69   70
CONECT   24   25   45   71
CONECT   25   26   41   72
CONECT   26   27   73   74
CONECT   27   28   75   76
CONECT   28   29   41   77
CONECT   29   30   31   32
CONECT   30   78   79   80
CONECT   31   81
CONECT   32   33   40   82
CONECT   33   34   83   84
CONECT   34   35   36   36
CONECT   35   85   86   87
CONECT   36   37   38
CONECT   37   88   89   90
CONECT   38   39   39   40
CONECT   41   42   43
CONECT   42   91   92   93
CONECT   43   44   94   95
CONECT   44   45   96   97
CONECT   45   46   98
CONECT   46   47
CONECT   47   99  100  101
END

HMDB0034201
     RDKit          3D
Physalolactone B 3-glucoside
101106  0  0  0  0  0  0  0  0999 V2000
    2.2752   -3.9982   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -2.9763    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -3.2703    1.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -1.6633    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.5653    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    0.0555    1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.4309    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    1.2513    0.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4391    0.6752    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    1.5265   -0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    1.0153   -0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356   -0.1126   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7635    0.2828   -3.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248    0.6014    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6153    1.7374    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4240   -0.2908    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1540   -0.4950    2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1340    0.4471    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    1.6795    2.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    1.2073   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.7406   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    0.5388   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    0.0806   -2.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    0.6300   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -0.0762   -1.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    0.4648   -2.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -0.1744   -2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147   -0.8711   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2636   -1.3700   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1149   -2.0481    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6912   -2.5166   -1.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722   -0.5714   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543    0.6737    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8189    1.0947    1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9684    2.5148    1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8725    0.3438    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1503    0.8648    1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7755   -1.0376    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7597   -1.8002    0.9125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6035   -1.4385    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384   -0.0433   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    1.4052   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -0.7083    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -0.9616    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    0.3426    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.5315    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    1.7847    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -5.0224   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -3.7850   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -3.8866   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -0.8318    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547    0.8037    2.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.8076    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5294   -0.5089   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568   -0.3041   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0031    1.8286   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968   -0.9521   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3404   -0.5156   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.4618   -3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1060    0.0093   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1787    2.3401    0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1576   -1.2230    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7810    0.2427    2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -0.1087    2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.4338    1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    0.9841   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917    2.3053   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    0.7148   -3.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285   -1.0514   -2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.2866   -3.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636    1.7215   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.1624   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.1247   -3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156    1.5521   -2.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833   -0.9008   -3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693    0.6256   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881   -1.7967   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1806   -2.3127    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -1.4277    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -3.0675    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8914   -2.9809   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9001   -0.3562   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073    0.6744    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2185    1.5699   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6025    2.6044    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0228    2.8452    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3095    3.1303    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7143   -0.0289    2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6869    1.5370    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8294    1.3786    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863    1.7709   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    1.7123    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    2.0804   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274   -0.2217    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897   -1.7715    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -1.7442   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -1.3371    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    1.0901    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    1.5309    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    2.5035    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846    2.2351    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  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
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 28 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46  5  1  0
 18  9  1  0
 46 21  1  0
 45 24  1  0
 41 25  1  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
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  9 55  1  0
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 33 83  1  0
 33 84  1  0
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 37 88  1  0
 37 89  1  0
 37 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
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 44 97  1  0
 45 98  1  0
 47 99  1  0
 47100  1  0
 47101  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-[1-(4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetic acid	Generator

Chemical Formula

C₃₆H₅₄O₁₁

Average Molecular Weight

662.8074

Monoisotopic Molecular Weight

662.36661257

IUPAC Name

14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

Traditional Name

14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-3-yl acetate

CAS Registry Number

82087-30-7

SMILES

CC(=O)OC1CC(CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H54O11/c1-17-13-28(47-32(42)18(17)2)36(6,43)26-10-9-23-22-8-7-20-14-21(45-33-31(41)30(40)29(39)25(16-37)46-33)15-27(44-19(3)38)35(20,5)24(22)11-12-34(23,26)4/h7,21-31,33,37,39-41,43H,8-16H2,1-6H3

InChI Key

OWQMNZPAYJJMMA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolide glycosides and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034201)
Cell membrane (HMDB: HMDB0034201)

Biofluid or Excreta

Urine (HMDB: HMDB0034201)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034201)

Cellular substructure

Extracellular (HMDB: HMDB0034201)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034201)

Source

Endogenous

Endogenous (HMDB: HMDB0034201)

Plant

Plant (HMDB: HMDB0034201)

Animal

Animal (HMDB: HMDB0034201)

Exogenous

Food

Food (HMDB: HMDB0034201)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034201)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034201)

Cellular process

Cell signaling (HMDB: HMDB0034201)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034201)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034201)

Nutrient

Nutrient (HMDB: HMDB0034201)

Molecular messenger

Signaling molecule (HMDB: HMDB0034201)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034201)

Emulsifier (HMDB: HMDB0034201)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.08 g/L	ALOGPS
logP	2.02	ALOGPS
logP	2.02	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.05 m³·mol⁻¹	ChemAxon
Polarizability	73.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	246.555	31661259
DarkChem	[M-H]-	234.672	31661259
DeepCCS	[M-2H]-	293.037	30932474
DeepCCS	[M+Na]+	267.96	30932474
AllCCS	[M+H]+	248.1	32859911
AllCCS	[M+H-H2O]+	247.4	32859911
AllCCS	[M+NH4]+	248.7	32859911
AllCCS	[M+Na]+	248.8	32859911
AllCCS	[M-H]-	233.1	32859911
AllCCS	[M+Na-2H]-	237.5	32859911
AllCCS	[M+HCOO]-	242.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalolactone B 3-glucoside	CC(=O)OC1CC(CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C)OC1OC(CO)C(O)C(O)C1O	3827.0	Standard polar	33892256
Physalolactone B 3-glucoside	CC(=O)OC1CC(CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C)OC1OC(CO)C(O)C(O)C1O	4377.6	Standard non polar	33892256
Physalolactone B 3-glucoside	CC(=O)OC1CC(CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C)OC1OC(CO)C(O)C(O)C1O	5188.2	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 - Physalolactone B 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9504738000-c9e7fd7b197a7c75f252	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone B 3-glucoside GC-MS (TMS_3_9) - 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 - Physalolactone B 3-glucoside 10V, Positive-QTOF	splash10-0w31-0001659000-a5f9bcadf77e48fd6d62	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 3-glucoside 20V, Positive-QTOF	splash10-0kai-2205921000-0b29ef59bfca8cb9d0b6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 3-glucoside 40V, Positive-QTOF	splash10-017i-2019510000-92562fbf2b2e1fe1d2fa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 3-glucoside 10V, Negative-QTOF	splash10-03xs-1100529000-bc9a95bf1c2d71ecf183	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 3-glucoside 20V, Negative-QTOF	splash10-052b-3503903000-6bdd6802e5ab1f198a54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 3-glucoside 40V, Negative-QTOF	splash10-08fr-9801800000-9e922fcbf4af24892448	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 3-glucoside 10V, Positive-QTOF	splash10-0ika-0306389000-b2a0a5a0dcabb9cb7978	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 3-glucoside 20V, Positive-QTOF	splash10-0h01-3325966000-38fb79a6eb00b524322e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 3-glucoside 40V, Positive-QTOF	splash10-03di-3202290000-06eaa3b093426361effe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 3-glucoside 10V, Negative-QTOF	splash10-03di-1000109000-3d890a4506895e7c237b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 3-glucoside 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone B 3-glucoside 40V, Negative-QTOF	splash10-0a4l-9001500000-0e6ce0948ff455d18366	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB012499

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751536

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 Physalolactone B 3-glucoside (HMDB0034201)

MOL for HMDB0034201 (Physalolactone B 3-glucoside)

3D MOL for HMDB0034201 (Physalolactone B 3-glucoside)

3D SDF for HMDB0034201 (Physalolactone B 3-glucoside)

3D-SDF for HMDB0034201 (Physalolactone B 3-glucoside)

PDB for HMDB0034201 (Physalolactone B 3-glucoside)

3D PDB for HMDB0034201 (Physalolactone B 3-glucoside)

SMILES for HMDB0034201 (Physalolactone B 3-glucoside)

INCHI for HMDB0034201 (Physalolactone B 3-glucoside)

Structure for HMDB0034201 (Physalolactone B 3-glucoside)

3D Structure for HMDB0034201 (Physalolactone B 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra