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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:02 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030142

Secondary Accession Numbers

HMDB30142

Metabolite Identification

Common Name

Physalolactone C

Description

Physalolactone C belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Thus, physalolactone C is considered to be a sterol lipid molecule. Physalolactone C is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv0541 05061305022D          

 36 40  0  0  0  0            999 V2000
    9.0978    2.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3064    3.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412    2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889    3.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932    4.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    3.3427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6234    3.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280    3.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24  3  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  0  0  0  0
 26 22  1  0  0  0  0
 27 11  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
 28 25  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 21  1  0  0  0  0
 32 23  2  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END

HMDB0030142
     RDKit          3D
Physalolactone C
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.8628   -0.2360    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646   -0.6342    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -1.2003   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -1.4164   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -1.5748   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1856   -1.3323   -0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.4660    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.9388    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    1.5873   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.5936    1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.1542   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    2.6188   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.7407   -1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    0.4889   -2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.5459   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    0.3574   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    1.5750   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    1.2297   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    0.8655   -2.6495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    0.1552    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    0.7746    1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -0.2091   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3110   -1.0000   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2616   -2.0821   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -3.1615   -0.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1204    0.8438    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    2.1157    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -0.3619    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282   -0.9206    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.0968    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9130   -2.0882   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.9503    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    1.6232    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.6631   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    1.1025   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.9722    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.8739   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6979    2.4432   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7543    0.7570   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5203    2.6740    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3117   -1.1044    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
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  8 36  1  0
 36  2  1  0
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 31 17  1  0
 29 21  1  0
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 33 67  1  0
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 35 69  1  0
 35 70  1  0
 35 71  1  0
 36 72  1  0
 36 73  1  0
M  END


  Mrv0541 05061305022D          

 36 40  0  0  0  0            999 V2000
    9.0978    2.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3064    3.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412    2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1280    3.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
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 28 25  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  2  0  0  0  0
 31 21  1  0  0  0  0
 32 23  2  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030142

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CC=C2C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H37ClO7/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-19(29)28(35)21(31)7-6-20(30)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18-19,21-22,31,33-35H,8,10-13H2,1-5H3

> <INCHI_KEY>
BSLUVQZIEQFEOT-UHFFFAOYSA-N

> <FORMULA>
C28H37ClO7

> <MOLECULAR_WEIGHT>
521.042

> <EXACT_MASS>
520.222781245

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.13622823177265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1-{8-chloro-6,7,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,11-dien-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.6432694633333322

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.852995693011444

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206092958816338

> <JCHEM_PKA_STRONGEST_BASIC>
-3.454485227735188

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
135.57929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-{8-chloro-6,7,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,11-dien-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030142
     RDKit          3D
Physalolactone C
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.8628   -0.2360    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646   -0.6342    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -1.2003   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -1.4164   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -1.5748   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -2.1218   -2.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -1.3323   -0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.4660    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.9388    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    1.5873   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.5936    1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.1542   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    2.6188   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.7407   -1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    0.4889   -2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.5459   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    0.3574   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    1.5750   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    1.2297   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    0.8655   -2.6495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    0.1552    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    0.7746    1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -0.2091   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168   -0.9008    0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110   -1.0000   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -1.8889   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616   -2.0821   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -3.1615   -0.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.9994    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -1.6737    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.7396   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -0.5103    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -0.2960    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.8438    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    2.1157    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -0.3619    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282   -0.9206    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.0968    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7774    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236   -1.9059   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095   -0.4188   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -2.0882   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.9503    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    1.6232    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.6631   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    1.1025   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.9722    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.8739   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    1.5246   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.2375   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    0.2783   -3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.0238   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    1.8444    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979    2.4432   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060    2.1533   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874    0.4414    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543    0.7570   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5801   -1.3984    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1751   -0.8192   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -2.4700   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -1.0238    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948   -2.0573    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -2.6052    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -1.6686   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    0.2377    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -1.4761    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -0.0238    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -1.2239    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    2.6740    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    1.8971    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    2.8417    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323    0.6274    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -1.1044    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  8 36  1  0
 36  2  1  0
 34 12  1  0
 34 16  1  0
 31 17  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
 36 72  1  0
 36 73  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      16.983   4.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.372   7.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.183   5.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.286   3.289   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.223   5.071   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.337   4.372   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.757   4.968   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.952   6.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.111   5.305   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.726   7.428   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.691   4.709   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       4.130  -0.723   0.000  0.00  0.00          Cl+0
HETATM   30  O   UNK     0       3.714   5.977   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.621   0.183   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.921   8.955   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.535   6.240   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.497   5.638   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.137   0.454   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.306   6.832   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    7   20                                                       
CONECT    7    6   21                                                       
CONECT    8   10   18                                                       
CONECT    9   11   17                                                       
CONECT   10    8   24                                                       
CONECT   11    9   27                                                       
CONECT   12   14   22                                                       
CONECT   13   16   19                                                       
CONECT   14    1   12   15                                                  
CONECT   15    2   14   23                                                  
CONECT   16   13   17   18                                                  
CONECT   17    9   16   24                                                  
CONECT   18    8   16   25                                                  
CONECT   19   13   28   29                                                  
CONECT   20    6   25   30                                                  
CONECT   21    7   28   31                                                  
CONECT   22   12   26   36                                                  
CONECT   23   15   32   36                                                  
CONECT   24    3   10   17   27                                             
CONECT   25    4   18   20   28                                             
CONECT   26    5   22   27   33                                             
CONECT   27   11   24   26   34                                             
CONECT   28   19   21   25   35                                             
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   23                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0030142
HETATM    1  C1  UNL     1       6.863  -0.236   1.416  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.565  -0.634   0.755  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.629  -1.200  -0.437  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.960  -1.416  -1.064  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.376  -1.575  -1.069  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.399  -2.122  -2.215  1.00  0.00           O  
HETATM    7  O2  UNL     1       3.186  -1.332  -0.418  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.061  -0.466   0.658  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.661   0.939   0.333  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.871   1.587  -0.366  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.607   1.594   1.572  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.442   1.154  -0.485  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.436   2.619  -0.626  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.545   0.741  -1.929  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.125   0.489  -2.281  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.679   0.546  -1.239  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.131   0.357  -1.117  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.864   1.575  -0.754  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.370   1.230  -0.975  1.00  0.00           C  
HETATM   20 CL1  UNL     1      -4.715   0.865  -2.649  1.00  0.00          CL  
HETATM   21  C16 UNL     1      -4.770   0.155   0.007  1.00  0.00           C  
HETATM   22  O5  UNL     1      -4.754   0.775   1.283  1.00  0.00           O  
HETATM   23  C17 UNL     1      -6.187  -0.209  -0.256  1.00  0.00           C  
HETATM   24  O6  UNL     1      -6.817  -0.901   0.772  1.00  0.00           O  
HETATM   25  C18 UNL     1      -6.311  -1.000  -1.485  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.385  -1.889  -1.765  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.262  -2.082  -0.873  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.636  -3.161  -0.909  1.00  0.00           O  
HETATM   29  C21 UNL     1      -3.840  -0.999   0.094  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.978  -1.674   1.469  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.405  -0.740  -0.108  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.643  -0.510   1.138  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.141  -0.296   0.948  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.120   0.844   0.009  1.00  0.00           C  
HETATM   35  C27 UNL     1      -0.393   2.116   0.711  1.00  0.00           C  
HETATM   36  C28 UNL     1       4.330  -0.362   1.499  1.00  0.00           C  
HETATM   37  H1  UNL     1       7.128  -0.921   2.228  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.663  -0.097   0.667  1.00  0.00           H  
HETATM   39  H3  UNL     1       6.661   0.777   1.854  1.00  0.00           H  
HETATM   40  H4  UNL     1       7.624  -1.906  -0.318  1.00  0.00           H  
HETATM   41  H5  UNL     1       7.409  -0.419  -1.332  1.00  0.00           H  
HETATM   42  H6  UNL     1       6.913  -2.088  -1.931  1.00  0.00           H  
HETATM   43  H7  UNL     1       2.326  -0.950   1.365  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.761   1.623   0.257  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.646   2.663  -0.615  1.00  0.00           H  
HETATM   46  H10 UNL     1       4.104   1.103  -1.315  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.423   0.972   2.313  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.831   2.874  -1.473  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.988   1.525  -2.591  1.00  0.00           H  
HETATM   50  H14 UNL     1       2.058  -0.238  -2.082  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.176   0.278  -3.333  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.575  -0.024  -2.073  1.00  0.00           H  
HETATM   53  H17 UNL     1      -2.891   1.844   0.328  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.698   2.443  -1.402  1.00  0.00           H  
HETATM   55  H19 UNL     1      -4.906   2.153  -0.687  1.00  0.00           H  
HETATM   56  H20 UNL     1      -5.487   0.441   1.852  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.754   0.757  -0.345  1.00  0.00           H  
HETATM   58  H22 UNL     1      -7.580  -1.398   0.368  1.00  0.00           H  
HETATM   59  H23 UNL     1      -7.175  -0.819  -2.126  1.00  0.00           H  
HETATM   60  H24 UNL     1      -5.466  -2.470  -2.656  1.00  0.00           H  
HETATM   61  H25 UNL     1      -3.605  -1.024   2.267  1.00  0.00           H  
HETATM   62  H26 UNL     1      -4.995  -2.057   1.642  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.343  -2.605   1.373  1.00  0.00           H  
HETATM   64  H28 UNL     1      -1.952  -1.669  -0.582  1.00  0.00           H  
HETATM   65  H29 UNL     1      -2.065   0.238   1.833  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.689  -1.476   1.731  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.217  -0.024   1.946  1.00  0.00           H  
HETATM   68  H32 UNL     1       0.221  -1.224   0.510  1.00  0.00           H  
HETATM   69  H33 UNL     1       0.520   2.674   1.127  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.961   1.897   1.622  1.00  0.00           H  
HETATM   71  H35 UNL     1      -0.816   2.842   0.012  1.00  0.00           H  
HETATM   72  H36 UNL     1       4.432   0.627   1.989  1.00  0.00           H  
HETATM   73  H37 UNL     1       4.312  -1.104   2.351  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   36
CONECT    3    4    5
CONECT    4   40   41   42
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   36   43
CONECT    9   10   11   12
CONECT   10   44   45   46
CONECT   11   47
CONECT   12   13   14   34
CONECT   13   48
CONECT   14   15   49   50
CONECT   15   16   16   51
CONECT   16   17   34
CONECT   17   18   31   52
CONECT   18   19   53   54
CONECT   19   20   21   55
CONECT   21   22   23   29
CONECT   22   56
CONECT   23   24   25   57
CONECT   24   58
CONECT   25   26   26   59
CONECT   26   27   60
CONECT   27   28   28   29
CONECT   29   30   31
CONECT   30   61   62   63
CONECT   31   32   64
CONECT   32   33   65   66
CONECT   33   34   67   68
CONECT   34   35
CONECT   35   69   70   71
CONECT   36   72   73
END

HMDB0030142
     RDKit          3D
Physalolactone C
 73 77  0  0  0  0  0  0  0  0999 V2000
    6.8628   -0.2360    1.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646   -0.6342    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -1.2003   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -1.4164   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -1.5748   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -2.1218   -2.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1856   -1.3323   -0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.4660    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.9388    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    1.5873   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.5936    1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.1542   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358    2.6188   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453    0.7407   -1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    0.4889   -2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.5459   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    0.3574   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    1.5750   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    1.2297   -0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    0.8655   -2.6495 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    0.1552    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7540    0.7746    1.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869   -0.2091   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168   -0.9008    0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3110   -1.0000   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3852   -1.8889   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2616   -2.0821   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -3.1615   -0.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8396   -0.9994    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775   -1.6737    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -0.7396   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -0.5103    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408   -0.2960    0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.8438    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    2.1157    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296   -0.3619    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282   -0.9206    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.0968    0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7774    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236   -1.9059   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095   -0.4188   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -2.0882   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.9503    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613    1.6232    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.6631   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037    1.1025   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.9722    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.8739   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    1.5246   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -0.2375   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758    0.2783   -3.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.0238   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    1.8444    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979    2.4432   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060    2.1533   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874    0.4414    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543    0.7570   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5801   -1.3984    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1751   -0.8192   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4662   -2.4700   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -1.0238    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9948   -2.0573    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -2.6052    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9521   -1.6686   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650    0.2377    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -1.4761    1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -0.0238    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -1.2239    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    2.6740    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    1.8971    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    2.8417    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323    0.6274    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -1.1044    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  8 36  1  0
 36  2  1  0
 34 12  1  0
 34 16  1  0
 31 17  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 30 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
 36 72  1  0
 36 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Physalis peruviana extracts	HMDB

Chemical Formula

C₂₈H₃₇ClO₇

Average Molecular Weight

521.042

Monoisotopic Molecular Weight

520.222781245

IUPAC Name

6-(1-{8-chloro-6,7,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,11-dien-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

6-(1-{8-chloro-6,7,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-4,11-dien-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydropyran-2-one

CAS Registry Number

92594-02-0

SMILES

CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CC=C2C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H37ClO7/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-19(29)28(35)21(31)7-6-20(30)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18-19,21-22,31,33-35H,8,10-13H2,1-5H3

InChI Key

BSLUVQZIEQFEOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
20-hydroxysteroid
6-halo-steroid
Halo-steroid
4-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
1-oxosteroid
Oxosteroid
Dihydropyranone
Cyclohexenone
Pyran
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Halohydrin
Chlorohydrin
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organochloride
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Alkyl chloride
Carbonyl group
Organooxygen compound
Alkyl halide
Organohalogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030142)
Cell membrane (HMDB: HMDB0030142)

Biofluid or Excreta

Urine (HMDB: HMDB0030142)

Tissue substructure

Hepatic tissue (HMDB: HMDB0030142)

Cellular substructure

Extracellular (HMDB: HMDB0030142)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030142)

Source

Endogenous

Endogenous (HMDB: HMDB0030142)

Plant

Plant (HMDB: HMDB0030142)

Animal

Animal (HMDB: HMDB0030142)

Exogenous

Food

Food (HMDB: HMDB0030142)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030142)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030142)

Cellular process

Cell signaling (HMDB: HMDB0030142)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030142)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030142)

Molecular messenger

Signaling molecule (HMDB: HMDB0030142)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030142)

Emulsifier (HMDB: HMDB0030142)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	271 °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	0.081 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.64	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.58 m³·mol⁻¹	ChemAxon
Polarizability	55.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	249.85	30932474
DeepCCS	[M+Na]+	225.273	30932474
AllCCS	[M+H]+	219.6	32859911
AllCCS	[M+H-H2O]+	218.0	32859911
AllCCS	[M+NH4]+	221.2	32859911
AllCCS	[M+Na]+	221.6	32859911
AllCCS	[M-H]-	224.7	32859911
AllCCS	[M+Na-2H]-	226.9	32859911
AllCCS	[M+HCOO]-	229.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalolactone C	CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CC=C2C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C	4341.4	Standard polar	33892256
Physalolactone C	CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CC=C2C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C	3719.5	Standard non polar	33892256
Physalolactone C	CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CC=C2C3CC(Cl)C4(O)C(O)C=CC(=O)C4(C)C3CCC12C	4273.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physalolactone C,1TMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CC=C3C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4355.5	Semi standard non polar	33892256
Physalolactone C,1TMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CC=C3C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4364.5	Semi standard non polar	33892256
Physalolactone C,1TMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CC=C3C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4347.4	Semi standard non polar	33892256
Physalolactone C,1TMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CC=C3C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4369.6	Semi standard non polar	33892256
Physalolactone C,2TMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC=C3C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4348.7	Semi standard non polar	33892256
Physalolactone C,2TMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CC=C3C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4275.7	Semi standard non polar	33892256
Physalolactone C,2TMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CC=C3C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4307.9	Semi standard non polar	33892256
Physalolactone C,2TMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CC=C3C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4292.4	Semi standard non polar	33892256
Physalolactone C,2TMS,isomer #5	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CC=C3C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4323.3	Semi standard non polar	33892256
Physalolactone C,2TMS,isomer #6	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CC=C3C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4300.4	Semi standard non polar	33892256
Physalolactone C,3TMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC=C3C4CC(Cl)C5(O[Si](C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4209.1	Semi standard non polar	33892256
Physalolactone C,3TMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC=C3C4CC(Cl)C5(O)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4263.7	Semi standard non polar	33892256
Physalolactone C,3TMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O)CC=C3C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4200.3	Semi standard non polar	33892256
Physalolactone C,3TMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C)CC=C3C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4212.7	Semi standard non polar	33892256
Physalolactone C,4TMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC=C3C4CC(Cl)C5(O[Si](C)(C)C)C(O[Si](C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4133.3	Semi standard non polar	33892256
Physalolactone C,1TBDMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CC=C3C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4586.1	Semi standard non polar	33892256
Physalolactone C,1TBDMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CC=C3C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4586.9	Semi standard non polar	33892256
Physalolactone C,1TBDMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CC=C3C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4564.3	Semi standard non polar	33892256
Physalolactone C,1TBDMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CC=C3C4CC(Cl)C5(O)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4598.7	Semi standard non polar	33892256
Physalolactone C,2TBDMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC=C3C4CC(Cl)C5(O)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4805.1	Semi standard non polar	33892256
Physalolactone C,2TBDMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CC=C3C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4741.2	Semi standard non polar	33892256
Physalolactone C,2TBDMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CC=C3C4CC(Cl)C5(O)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4778.1	Semi standard non polar	33892256
Physalolactone C,2TBDMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CC=C3C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4741.1	Semi standard non polar	33892256
Physalolactone C,2TBDMS,isomer #5	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CC=C3C4CC(Cl)C5(O)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4780.8	Semi standard non polar	33892256
Physalolactone C,2TBDMS,isomer #6	CC1=C(C)C(=O)OC(C(C)(O)C2(O)CC=C3C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4758.9	Semi standard non polar	33892256
Physalolactone C,3TBDMS,isomer #1	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC=C3C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O)C=CC(=O)C5(C)C4CCC32C)C1	4885.2	Semi standard non polar	33892256
Physalolactone C,3TBDMS,isomer #2	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC=C3C4CC(Cl)C5(O)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4956.2	Semi standard non polar	33892256
Physalolactone C,3TBDMS,isomer #3	CC1=C(C)C(=O)OC(C(C)(O[Si](C)(C)C(C)(C)C)C2(O)CC=C3C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4898.6	Semi standard non polar	33892256
Physalolactone C,3TBDMS,isomer #4	CC1=C(C)C(=O)OC(C(C)(O)C2(O[Si](C)(C)C(C)(C)C)CC=C3C4CC(Cl)C5(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C=CC(=O)C5(C)C4CCC32C)C1	4881.8	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 C GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mt-3819620000-1d6fd5ddc53275eeb6f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalolactone C GC-MS (2 TMS) - 70eV, Positive	splash10-0c0a-8421619000-c9c3c6da39d87bf02994	2017-10-06	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 C 10V, Positive-QTOF	splash10-0fk9-0003390000-2ca9454fa041a41e9e43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone C 20V, Positive-QTOF	splash10-0uxr-9117530000-df931d4a4ea7658e9df2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone C 40V, Positive-QTOF	splash10-1000-4539010000-2418823cb6ec83595663	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone C 10V, Negative-QTOF	splash10-014i-0104690000-fb4a50128a62d9ff1bc6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone C 20V, Negative-QTOF	splash10-0gb9-1906120000-f893c58104637b4c3e88	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone C 40V, Negative-QTOF	splash10-014i-9303000000-605d758316bf4edac963	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone C 10V, Positive-QTOF	splash10-00di-0201590000-7a8dc62ee4502864f300	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone C 20V, Positive-QTOF	splash10-0ke9-9107430000-1e89c85732d499a0a62b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone C 40V, Positive-QTOF	splash10-016r-2961000000-65b9b89e07fffa0ec88e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone C 10V, Negative-QTOF	splash10-014i-0002190000-58faca645a002adc4a95	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone C 20V, Negative-QTOF	splash10-00lr-8009120000-bfa84398b118240e6918	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalolactone C 40V, Negative-QTOF	splash10-0frx-9404000000-ed88e1eac41e3882c67c	2021-09-23	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

FDB001949

KNApSAcK ID

Not Available

Chemspider ID

26503909

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53463094

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 C (HMDB0030142)

MOL for HMDB0030142 (Physalolactone C)

3D MOL for HMDB0030142 (Physalolactone C)

3D SDF for HMDB0030142 (Physalolactone C)

3D-SDF for HMDB0030142 (Physalolactone C)

PDB for HMDB0030142 (Physalolactone C)

3D PDB for HMDB0030142 (Physalolactone C)

SMILES for HMDB0030142 (Physalolactone C)

INCHI for HMDB0030142 (Physalolactone C)

Structure for HMDB0030142 (Physalolactone C)

3D Structure for HMDB0030142 (Physalolactone C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra