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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:37:32 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037381

Secondary Accession Numbers

HMDB37381

Metabolite Identification

Common Name

Physangulide

Description

Physangulide 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. Physangulide 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 02241217362D          

 37 42  0  0  0  0            999 V2000
   -0.1085   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -1.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    0.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -2.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -3.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8648    0.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4743    2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    1.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    3.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    3.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    3.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    1.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -0.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6888   -2.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 23 32  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0037381
     RDKit          3D
Physangulide
 79 84  0  0  0  0  0  0  0  0999 V2000
   -2.4667   -1.5593   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -0.1529   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8646    0.7569    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952    1.3558    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    0.5519    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254    1.6212    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843    2.7519    0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    1.1123    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    0.6497   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.0588   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0952    1.2111    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.7043   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  1  0
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 33 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
M  END


  Mrv0541 02241217362D          

 37 42  0  0  0  0            999 V2000
   -0.1085   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9683   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -2.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -2.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037381

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(C1CCC2C3CC4OC44C(O)C(O)CC(=O)C4(C)C3CCC12C)C1CC(C)(O)C(C)(O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O9/c1-23-9-8-15-13(10-19-28(37-19)21(31)16(29)11-18(30)25(15,28)3)14(23)6-7-17(23)26(4,34)20-12-24(2,33)27(5,35)22(32)36-20/h13-17,19-21,29,31,33-35H,6-12H2,1-5H3

> <INCHI_KEY>
OREAQOXKZSQPCV-UHFFFAOYSA-N

> <FORMULA>
C28H42O9

> <MOLECULAR_WEIGHT>
522.6277

> <EXACT_MASS>
522.282882942

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.99848841516274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-3-one

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.5331825760000009

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.791433158251252

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.499408508524237

> <JCHEM_PKA_STRONGEST_BASIC>
-3.267175746453492

> <JCHEM_POLAR_SURFACE_AREA>
157.04999999999998

> <JCHEM_REFRACTIVITY>
129.56849999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037381
     RDKit          3D
Physangulide
 79 84  0  0  0  0  0  0  0  0999 V2000
   -2.4667   -1.5593   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -0.1529   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    0.4142   -1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -0.1517    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -1.0675    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464   -0.5670    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816   -1.5711    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -0.4431    2.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    0.7569    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952    1.3558    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    0.5519    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254    1.6212    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843    2.7519    0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    1.1123    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    0.6497   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.0588   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    2.4914   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750    1.2580   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    1.2111    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.7043   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.9657   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -0.3194   -1.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -0.0846   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -0.6067   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -1.6485   -0.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -1.0384    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    0.0037    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -1.6810    2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -1.4417    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -2.2229    2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -0.2718    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    0.9423    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -0.1610    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.2795   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -1.1230   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721    0.1858   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    0.1129   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.9153   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -2.3239   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.4984   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    0.5963   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -0.5330    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -2.0991    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237   -1.1249   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605   -2.4179    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3508   -1.0974    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4811   -2.0262    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -1.3371    3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622    2.4518    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452    1.1101    3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255    0.9191    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6727   -0.2638   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    0.9166   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    2.0373    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    2.7247   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    2.6183   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    3.4072   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    1.1293    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    1.9182    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.7944   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    1.7484   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.5315   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829    0.2186   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407   -2.3167   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975   -1.8199    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996   -0.3594    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7245   -2.8045    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -1.3662    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.1330    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    1.8386    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    0.6988    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -0.1773    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -1.6211   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.2063    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -1.3873    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.9086   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -0.3773   -2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -0.6052   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    1.0378   -3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 14  4  1  0
 36 15  1  0
 36 18  1  0
 33 19  1  0
 23 21  1  0
 31 23  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.203  -0.028   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.535  -0.798   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.535  -2.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.877  -3.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.877  -1.558   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.299   0.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.134  -0.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.597  -0.341   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.496  -1.591   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.584  -2.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.134  -2.348   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.208  -3.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.208  -4.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.553  -5.428   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.887  -6.198   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.877  -4.637   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.219  -5.415   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.219  -6.942   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.545   0.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.080   1.121   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.614   1.599   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.485   5.585   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.551   4.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.061   2.908   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.557   2.587   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.525   3.732   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.000   5.195   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.971   6.339   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.932   6.942   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.494   5.538   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.828   6.308   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.886   3.624   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.219  -0.783   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.219  -2.333   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.541  -3.098   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.564  -4.637   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.886  -5.402   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   16   34                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    1    6    8   11                                             
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    7   10   12                                                  
CONECT   12    3   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   16                                                       
CONECT   16    4   14   15   17                                             
CONECT   17   16   18   36                                                  
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    8   19   21   25                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   30   32                                             
CONECT   24   23   25                                                       
CONECT   25   20   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   23   27   29   31                                             
CONECT   31   30                                                            
CONECT   32   23                                                            
CONECT   33   34                                                            
CONECT   34    4   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   17   35   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

COMPND    HMDB0037381
HETATM    1  C1  UNL     1      -2.467  -1.559  -1.569  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.483  -0.153  -0.986  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.577   0.414  -1.725  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.046  -0.152   0.405  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.260  -1.067   0.511  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.246  -0.567   1.546  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.382  -1.571   1.576  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.681  -0.443   2.803  1.00  0.00           O  
HETATM    9  C7  UNL     1      -5.865   0.757   1.080  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.595   1.356   2.260  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.772   0.552   0.074  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.725   1.621   0.685  1.00  0.00           C  
HETATM   13  O4  UNL     1      -4.984   2.752   0.208  1.00  0.00           O  
HETATM   14  O5  UNL     1      -3.454   1.112   0.874  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.319   0.650  -1.309  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.396   2.059  -0.693  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.087   2.491  -0.873  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.675   1.258  -0.286  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.095   1.211   0.043  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.090   1.704  -0.929  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.377   0.966  -1.008  1.00  0.00           C  
HETATM   22  O6  UNL     1       4.233  -0.319  -1.515  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.717  -0.085  -0.180  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.092  -0.607  -0.065  1.00  0.00           C  
HETATM   25  O7  UNL     1       6.352  -1.648  -0.994  1.00  0.00           O  
HETATM   26  C19 UNL     1       6.591  -1.038   1.252  1.00  0.00           C  
HETATM   27  O8  UNL     1       7.317   0.004   1.865  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.586  -1.681   2.144  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.176  -1.442   1.785  1.00  0.00           C  
HETATM   30  O9  UNL     1       3.348  -2.223   2.167  1.00  0.00           O  
HETATM   31  C22 UNL     1       3.804  -0.272   0.979  1.00  0.00           C  
HETATM   32  C23 UNL     1       4.067   0.942   1.917  1.00  0.00           C  
HETATM   33  C24 UNL     1       2.364  -0.161   0.620  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.811  -1.280  -0.160  1.00  0.00           C  
HETATM   35  C26 UNL     1       0.346  -1.123  -0.525  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.072   0.186  -1.149  1.00  0.00           C  
HETATM   37  C28 UNL     1       0.747   0.113  -2.525  1.00  0.00           C  
HETATM   38  H1  UNL     1      -3.524  -1.915  -1.796  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.078  -2.324  -0.903  1.00  0.00           H  
HETATM   40  H3  UNL     1      -2.013  -1.498  -2.572  1.00  0.00           H  
HETATM   41  H4  UNL     1      -3.278   0.596  -2.651  1.00  0.00           H  
HETATM   42  H5  UNL     1      -2.337  -0.533   1.168  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.978  -2.099   0.802  1.00  0.00           H  
HETATM   44  H7  UNL     1      -4.824  -1.125  -0.438  1.00  0.00           H  
HETATM   45  H8  UNL     1      -6.161  -2.418   2.275  1.00  0.00           H  
HETATM   46  H9  UNL     1      -7.351  -1.097   1.825  1.00  0.00           H  
HETATM   47  H10 UNL     1      -6.481  -2.026   0.569  1.00  0.00           H  
HETATM   48  H11 UNL     1      -4.790  -1.337   3.249  1.00  0.00           H  
HETATM   49  H12 UNL     1      -6.662   2.452   2.070  1.00  0.00           H  
HETATM   50  H13 UNL     1      -6.045   1.110   3.168  1.00  0.00           H  
HETATM   51  H14 UNL     1      -7.625   0.919   2.251  1.00  0.00           H  
HETATM   52  H15 UNL     1      -6.673  -0.264  -0.440  1.00  0.00           H  
HETATM   53  H16 UNL     1      -1.439   0.917  -2.417  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.502   2.037   0.401  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.074   2.725  -1.213  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.245   2.618  -1.944  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.271   3.407  -0.287  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.127   1.129   0.708  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.207   1.918   0.935  1.00  0.00           H  
HETATM   60  H23 UNL     1       3.366   2.794  -0.760  1.00  0.00           H  
HETATM   61  H24 UNL     1       2.685   1.748  -1.987  1.00  0.00           H  
HETATM   62  H25 UNL     1       5.173   1.532  -1.582  1.00  0.00           H  
HETATM   63  H26 UNL     1       6.783   0.219  -0.422  1.00  0.00           H  
HETATM   64  H27 UNL     1       5.641  -2.317  -0.831  1.00  0.00           H  
HETATM   65  H28 UNL     1       7.397  -1.820   1.079  1.00  0.00           H  
HETATM   66  H29 UNL     1       8.000  -0.359   2.482  1.00  0.00           H  
HETATM   67  H30 UNL     1       5.725  -2.805   2.185  1.00  0.00           H  
HETATM   68  H31 UNL     1       5.820  -1.366   3.189  1.00  0.00           H  
HETATM   69  H32 UNL     1       3.141   1.133   2.537  1.00  0.00           H  
HETATM   70  H33 UNL     1       4.292   1.839   1.324  1.00  0.00           H  
HETATM   71  H34 UNL     1       4.823   0.699   2.685  1.00  0.00           H  
HETATM   72  H35 UNL     1       1.807  -0.177   1.612  1.00  0.00           H  
HETATM   73  H36 UNL     1       2.399  -1.621  -1.040  1.00  0.00           H  
HETATM   74  H37 UNL     1       1.808  -2.206   0.490  1.00  0.00           H  
HETATM   75  H38 UNL     1      -0.263  -1.387   0.337  1.00  0.00           H  
HETATM   76  H39 UNL     1       0.202  -1.909  -1.330  1.00  0.00           H  
HETATM   77  H40 UNL     1       1.714  -0.377  -2.498  1.00  0.00           H  
HETATM   78  H41 UNL     1       0.091  -0.605  -3.109  1.00  0.00           H  
HETATM   79  H42 UNL     1       0.690   1.038  -3.091  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4   15
CONECT    3   41
CONECT    4    5   14   42
CONECT    5    6   43   44
CONECT    6    7    8    9
CONECT    7   45   46   47
CONECT    8   48
CONECT    9   10   11   12
CONECT   10   49   50   51
CONECT   11   52
CONECT   12   13   13   14
CONECT   15   16   36   53
CONECT   16   17   54   55
CONECT   17   18   56   57
CONECT   18   19   36   58
CONECT   19   20   33   59
CONECT   20   21   60   61
CONECT   21   22   23   62
CONECT   22   23
CONECT   23   24   31
CONECT   24   25   26   63
CONECT   25   64
CONECT   26   27   28   65
CONECT   27   66
CONECT   28   29   67   68
CONECT   29   30   30   31
CONECT   31   32   33
CONECT   32   69   70   71
CONECT   33   34   72
CONECT   34   35   73   74
CONECT   35   36   75   76
CONECT   36   37
CONECT   37   77   78   79
END

HMDB0037381
     RDKit          3D
Physangulide
 79 84  0  0  0  0  0  0  0  0999 V2000
   -2.4667   -1.5593   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4826   -0.1529   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    0.4142   -1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -0.1517    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602   -1.0675    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464   -0.5670    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816   -1.5711    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -0.4431    2.8026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    0.7569    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5952    1.3558    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7723    0.5519    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254    1.6212    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9843    2.7519    0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    1.1123    0.8740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    0.6497   -1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.0588   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870    2.4914   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750    1.2580   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    1.2111    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0896    1.7043   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.9657   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2331   -0.3194   -1.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -0.0846   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0918   -0.6067   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521   -1.6485   -0.9937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907   -1.0384    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167    0.0037    1.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -1.6810    2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -1.4417    1.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475   -2.2229    2.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039   -0.2718    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    0.9423    1.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -0.1610    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.2795   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -1.1230   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721    0.1858   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    0.1129   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -1.9153   -1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783   -2.3239   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.4984   -2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    0.5963   -2.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -0.5330    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -2.0991    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8237   -1.1249   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1605   -2.4179    2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3508   -1.0974    1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4811   -2.0262    0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -1.3371    3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622    2.4518    2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0452    1.1101    3.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6255    0.9191    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6727   -0.2638   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    0.9166   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    2.0373    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    2.7247   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446    2.6183   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    3.4072   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273    1.1293    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    1.9182    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.7944   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    1.7484   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    1.5315   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829    0.2186   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6407   -2.3167   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975   -1.8199    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9996   -0.3594    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7245   -2.8045    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195   -1.3662    3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.1330    2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920    1.8386    1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227    0.6988    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -0.1773    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986   -1.6211   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.2063    0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -1.3873    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -1.9086   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -0.3773   -2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -0.6052   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    1.0378   -3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 14  4  1  0
 36 15  1  0
 36 18  1  0
 33 19  1  0
 23 21  1  0
 31 23  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5b,6b-Epoxy-3b,4b,20R,24S,25R-pentahydroxy-1-oxo-22S-withanolide	HMDB

Chemical Formula

C₂₈H₄₂O₉

Average Molecular Weight

522.6277

Monoisotopic Molecular Weight

522.282882942

IUPAC Name

15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-3-one

Traditional Name

15-[1-(4,5-dihydroxy-4,5-dimethyl-6-oxooxan-2-yl)-1-hydroxyethyl]-5,6-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-3-one

CAS Registry Number

131749-58-1

SMILES

CC(O)(C1CCC2C3CC4OC44C(O)C(O)CC(=O)C4(C)C3CCC12C)C1CC(C)(O)C(C)(O)C(=O)O1

InChI Identifier

InChI=1S/C28H42O9/c1-23-9-8-15-13(10-19-28(37-19)21(31)16(29)11-18(30)25(15,28)3)14(23)6-7-17(23)26(4,34)20-12-24(2,33)27(5,35)22(32)36-20/h13-17,19-21,29,31,33-35H,6-12H2,1-5H3

InChI Key

OREAQOXKZSQPCV-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
5,6-epoxysteroid
Delta valerolactone
Delta_valerolactone
Oxepane
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0037381)
Cell membrane (HMDB: HMDB0037381)

Biofluid or Excreta

Urine (HMDB: HMDB0037381)

Tissue substructure

Hepatic tissue (HMDB: HMDB0037381)

Cellular substructure

Extracellular (HMDB: HMDB0037381)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037381)

Source

Endogenous

Endogenous (HMDB: HMDB0037381)

Plant

Plant (HMDB: HMDB0037381)

Animal

Animal (HMDB: HMDB0037381)

Exogenous

Food

Food (HMDB: HMDB0037381)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037381)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037381)

Cellular process

Cell signaling (HMDB: HMDB0037381)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037381)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037381)

Nutrient

Nutrient (HMDB: HMDB0037381)

Molecular messenger

Signaling molecule (HMDB: HMDB0037381)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037381)

Emulsifier (HMDB: HMDB0037381)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	265 - 270 °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	0.39 g/L	ALOGPS
logP	1.17	ALOGPS
logP	0.53	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.5	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	157.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	129.57 m³·mol⁻¹	ChemAxon
Polarizability	56 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	218.643	31661259
DarkChem	[M-H]-	209.471	31661259
DeepCCS	[M-2H]-	243.291	30932474
DeepCCS	[M+Na]+	218.716	30932474
AllCCS	[M+H]+	221.3	32859911
AllCCS	[M+H-H2O]+	219.8	32859911
AllCCS	[M+NH4]+	222.7	32859911
AllCCS	[M+Na]+	223.0	32859911
AllCCS	[M-H]-	222.0	32859911
AllCCS	[M+Na-2H]-	224.3	32859911
AllCCS	[M+HCOO]-	227.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physangulide	CC(O)(C1CCC2C3CC4OC44C(O)C(O)CC(=O)C4(C)C3CCC12C)C1CC(C)(O)C(C)(O)C(=O)O1	3212.7	Standard polar	33892256
Physangulide	CC(O)(C1CCC2C3CC4OC44C(O)C(O)CC(=O)C4(C)C3CCC12C)C1CC(C)(O)C(C)(O)C(=O)O1	3665.9	Standard non polar	33892256
Physangulide	CC(O)(C1CCC2C3CC4OC44C(O)C(O)CC(=O)C4(C)C3CCC12C)C1CC(C)(O)C(C)(O)C(=O)O1	4387.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physangulide,1TMS,isomer #1	CC12CCC3C(CC4OC45C(O)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4322.8	Semi standard non polar	33892256
Physangulide,1TMS,isomer #2	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O)CC(=O)C5(C)C3CCC21C	4312.8	Semi standard non polar	33892256
Physangulide,1TMS,isomer #3	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C)CC(=O)C5(C)C3CCC21C	4326.0	Semi standard non polar	33892256
Physangulide,1TMS,isomer #4	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)CC(=O)C5(C)C3CCC21C	4355.5	Semi standard non polar	33892256
Physangulide,1TMS,isomer #5	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)CC(=O)C5(C)C3CCC21C	4344.0	Semi standard non polar	33892256
Physangulide,1TMS,isomer #6	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	4214.2	Semi standard non polar	33892256
Physangulide,2TMS,isomer #1	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4222.4	Semi standard non polar	33892256
Physangulide,2TMS,isomer #10	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C)CC(=O)C5(C)C3CCC21C	4277.9	Semi standard non polar	33892256
Physangulide,2TMS,isomer #11	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C)CC(=O)C5(C)C3CCC21C	4278.2	Semi standard non polar	33892256
Physangulide,2TMS,isomer #12	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	4108.9	Semi standard non polar	33892256
Physangulide,2TMS,isomer #13	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)CC(=O)C5(C)C3CCC21C	4319.6	Semi standard non polar	33892256
Physangulide,2TMS,isomer #14	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	4151.3	Semi standard non polar	33892256
Physangulide,2TMS,isomer #15	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	4145.7	Semi standard non polar	33892256
Physangulide,2TMS,isomer #2	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4240.8	Semi standard non polar	33892256
Physangulide,2TMS,isomer #3	CC12CCC3C(CC4OC45C(O)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1	4296.5	Semi standard non polar	33892256
Physangulide,2TMS,isomer #4	CC12CCC3C(CC4OC45C(O)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1	4280.4	Semi standard non polar	33892256
Physangulide,2TMS,isomer #5	CC12CCC3C(CC4OC45C(O)C(O)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4125.7	Semi standard non polar	33892256
Physangulide,2TMS,isomer #6	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O)CC(=O)C5(C)C3CCC21C	4276.2	Semi standard non polar	33892256
Physangulide,2TMS,isomer #7	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O)CC(=O)C5(C)C3CCC21C	4262.0	Semi standard non polar	33892256
Physangulide,2TMS,isomer #8	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC(=O)C5(C)C3CCC21C	4226.1	Semi standard non polar	33892256
Physangulide,2TMS,isomer #9	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	4093.9	Semi standard non polar	33892256
Physangulide,3TMS,isomer #1	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4112.8	Semi standard non polar	33892256
Physangulide,3TMS,isomer #10	CC12CCC3C(CC4OC45C(O)C(O)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1	4055.9	Semi standard non polar	33892256
Physangulide,3TMS,isomer #11	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O)CC(=O)C5(C)C3CCC21C	4216.2	Semi standard non polar	33892256
Physangulide,3TMS,isomer #12	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC(=O)C5(C)C3CCC21C	4158.0	Semi standard non polar	33892256
Physangulide,3TMS,isomer #13	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	4028.3	Semi standard non polar	33892256
Physangulide,3TMS,isomer #14	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC(=O)C5(C)C3CCC21C	4166.1	Semi standard non polar	33892256
Physangulide,3TMS,isomer #15	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	4040.4	Semi standard non polar	33892256
Physangulide,3TMS,isomer #16	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	3997.8	Semi standard non polar	33892256
Physangulide,3TMS,isomer #17	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C)CC(=O)C5(C)C3CCC21C	4228.0	Semi standard non polar	33892256
Physangulide,3TMS,isomer #18	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	4050.7	Semi standard non polar	33892256
Physangulide,3TMS,isomer #19	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	4064.3	Semi standard non polar	33892256
Physangulide,3TMS,isomer #2	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1	4163.9	Semi standard non polar	33892256
Physangulide,3TMS,isomer #20	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	4109.3	Semi standard non polar	33892256
Physangulide,3TMS,isomer #3	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1	4157.6	Semi standard non polar	33892256
Physangulide,3TMS,isomer #4	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	3992.2	Semi standard non polar	33892256
Physangulide,3TMS,isomer #5	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1	4174.8	Semi standard non polar	33892256
Physangulide,3TMS,isomer #6	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1	4175.0	Semi standard non polar	33892256
Physangulide,3TMS,isomer #7	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4012.9	Semi standard non polar	33892256
Physangulide,3TMS,isomer #8	CC12CCC3C(CC4OC45C(O)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1	4243.5	Semi standard non polar	33892256
Physangulide,3TMS,isomer #9	CC12CCC3C(CC4OC45C(O)C(O)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1	4058.1	Semi standard non polar	33892256
Physangulide,4TMS,isomer #1	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1	4054.4	Semi standard non polar	33892256
Physangulide,4TMS,isomer #10	CC12CCC3C(CC4OC45C(O)C(O)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1	4019.5	Semi standard non polar	33892256
Physangulide,4TMS,isomer #11	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC(=O)C5(C)C3CCC21C	4120.8	Semi standard non polar	33892256
Physangulide,4TMS,isomer #12	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	3992.0	Semi standard non polar	33892256
Physangulide,4TMS,isomer #13	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	3930.4	Semi standard non polar	33892256
Physangulide,4TMS,isomer #14	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	3955.2	Semi standard non polar	33892256
Physangulide,4TMS,isomer #15	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	4012.9	Semi standard non polar	33892256
Physangulide,4TMS,isomer #2	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1	4067.4	Semi standard non polar	33892256
Physangulide,4TMS,isomer #3	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	3904.8	Semi standard non polar	33892256
Physangulide,4TMS,isomer #4	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1	4107.5	Semi standard non polar	33892256
Physangulide,4TMS,isomer #5	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1	3931.8	Semi standard non polar	33892256
Physangulide,4TMS,isomer #6	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1	3952.1	Semi standard non polar	33892256
Physangulide,4TMS,isomer #7	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1	4117.1	Semi standard non polar	33892256
Physangulide,4TMS,isomer #8	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1	3946.7	Semi standard non polar	33892256
Physangulide,4TMS,isomer #9	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1	3966.6	Semi standard non polar	33892256
Physangulide,5TMS,isomer #1	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1	4029.7	Semi standard non polar	33892256
Physangulide,5TMS,isomer #2	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O)C(=O)O1	3861.3	Semi standard non polar	33892256
Physangulide,5TMS,isomer #3	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C)C(=O)O1	3888.1	Semi standard non polar	33892256
Physangulide,5TMS,isomer #4	CC12CCC3C(CC4OC45C(O[Si](C)(C)C)C(O)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1	3929.7	Semi standard non polar	33892256
Physangulide,5TMS,isomer #5	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C)C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1	3937.5	Semi standard non polar	33892256
Physangulide,5TMS,isomer #6	CC(O)(C1CC(C)(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C)C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C5(C)C3CCC21C	3917.0	Semi standard non polar	33892256
Physangulide,1TBDMS,isomer #1	CC12CCC3C(CC4OC45C(O)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4550.3	Semi standard non polar	33892256
Physangulide,1TBDMS,isomer #2	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O)CC(=O)C5(C)C3CCC21C	4530.4	Semi standard non polar	33892256
Physangulide,1TBDMS,isomer #3	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C(C)(C)C)CC(=O)C5(C)C3CCC21C	4539.7	Semi standard non polar	33892256
Physangulide,1TBDMS,isomer #4	CC(O)(C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)CC(=O)C5(C)C3CCC21C	4564.2	Semi standard non polar	33892256
Physangulide,1TBDMS,isomer #5	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)CC(=O)C5(C)C3CCC21C	4556.8	Semi standard non polar	33892256
Physangulide,1TBDMS,isomer #6	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)C=C(O[Si](C)(C)C(C)(C)C)C5(C)C3CCC21C	4432.1	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #1	CC12CCC3C(CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4659.1	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #10	CC(O)(C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C(C)(C)C)CC(=O)C5(C)C3CCC21C	4677.7	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #11	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C(C)(C)C)CC(=O)C5(C)C3CCC21C	4688.7	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #12	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C5(C)C3CCC21C	4537.5	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #13	CC(O)(C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)CC(=O)C5(C)C3CCC21C	4720.4	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #14	CC(O)(C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)C=C(O[Si](C)(C)C(C)(C)C)C5(C)C3CCC21C	4562.0	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #15	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)C=C(O[Si](C)(C)C(C)(C)C)C5(C)C3CCC21C	4572.8	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #2	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C(C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4671.7	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #3	CC12CCC3C(CC4OC45C(O)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1	4716.8	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #4	CC12CCC3C(CC4OC45C(O)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1	4708.6	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #5	CC12CCC3C(CC4OC45C(O)C(O)C=C(O[Si](C)(C)C(C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4558.1	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #6	CC(O)(C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O)CC(=O)C5(C)C3CCC21C	4671.7	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #7	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O)CC(=O)C5(C)C3CCC21C	4675.1	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #8	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(=O)C5(C)C3CCC21C	4648.5	Semi standard non polar	33892256
Physangulide,2TBDMS,isomer #9	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O)C=C(O[Si](C)(C)C(C)(C)C)C5(C)C3CCC21C	4530.9	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #1	CC12CCC3C(CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4765.5	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #10	CC12CCC3C(CC4OC45C(O)C(O)C=C(O[Si](C)(C)C(C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1	4695.1	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #11	CC(O)(C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O)CC(=O)C5(C)C3CCC21C	4804.5	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #12	CC(O)(C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(=O)C5(C)C3CCC21C	4772.6	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #13	CC(O)(C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O)C=C(O[Si](C)(C)C(C)(C)C)C5(C)C3CCC21C	4636.9	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #14	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC(=O)C5(C)C3CCC21C	4792.2	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #15	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O)C=C(O[Si](C)(C)C(C)(C)C)C5(C)C3CCC21C	4667.1	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #16	CC(O)(C1CC(C)(O)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C5(C)C3CCC21C	4617.3	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #17	CC(O)(C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C(C)(C)C)CC(=O)C5(C)C3CCC21C	4819.6	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #18	CC(O)(C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C5(C)C3CCC21C	4649.3	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #19	CC(O)(C1CC(C)(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C5(C)C3CCC21C	4682.8	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #2	CC12CCC3C(CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1	4786.3	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #20	CC(O)(C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1)C1CCC2C3CC4OC45C(O)C(O)C=C(O[Si](C)(C)C(C)(C)C)C5(C)C3CCC21C	4716.2	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #3	CC12CCC3C(CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1	4795.1	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #4	CC12CCC3C(CC4OC45C(O[Si](C)(C)C(C)(C)C)C(O)C=C(O[Si](C)(C)C(C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4633.5	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #5	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C(C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1	4800.3	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #6	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C(C)(C)C)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1	4809.5	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #7	CC12CCC3C(CC4OC45C(O)C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O)C(C)(O)C(=O)O1	4648.5	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #8	CC12CCC3C(CC4OC45C(O)C(O)CC(=O)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C(=O)O1	4850.0	Semi standard non polar	33892256
Physangulide,3TBDMS,isomer #9	CC12CCC3C(CC4OC45C(O)C(O)C=C(O[Si](C)(C)C(C)(C)C)C35C)C1CCC2C(C)(O[Si](C)(C)C(C)(C)C)C1CC(C)(O[Si](C)(C)C(C)(C)C)C(C)(O)C(=O)O1	4671.2	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 - Physangulide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2211920000-fc349febaff27a7be0eb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physangulide GC-MS (2 TMS) - 70eV, Positive	splash10-0f6x-5200279000-66d4c2a47f1f61db2d28	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 - Physangulide 10V, Positive-QTOF	splash10-05fr-0001290000-48175308663779431b90	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physangulide 20V, Positive-QTOF	splash10-0pi0-0139260000-5adb16915aeab94b87c0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physangulide 40V, Positive-QTOF	splash10-000i-0019300000-2dedfa8e42caecabbd15	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physangulide 10V, Negative-QTOF	splash10-00di-0001390000-7c2796566b6b44151f32	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physangulide 20V, Negative-QTOF	splash10-0uxr-4369670000-65bc7723da7b95339aa6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physangulide 40V, Negative-QTOF	splash10-0wmr-5309100000-b7097666778a8d0bdac2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physangulide 10V, Positive-QTOF	splash10-00di-0003290000-93e26a4574b865e5d84e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physangulide 20V, Positive-QTOF	splash10-06xt-0319350000-52e71dad6f71c46eefc6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physangulide 40V, Positive-QTOF	splash10-014i-0396200000-67594fb2764d40165776	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physangulide 10V, Negative-QTOF	splash10-00fr-0000590000-2700ebde79dd57adf138	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physangulide 20V, Negative-QTOF	splash10-00fr-2001790000-35fdfb39b6841c150361	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physangulide 40V, Negative-QTOF	splash10-01ot-1009000000-b369d425693a20ca47fa	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

FDB016419

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

14605176

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 Physangulide (HMDB0037381)

MOL for HMDB0037381 (Physangulide)

3D MOL for HMDB0037381 (Physangulide)

3D SDF for HMDB0037381 (Physangulide)

3D-SDF for HMDB0037381 (Physangulide)

PDB for HMDB0037381 (Physangulide)

3D PDB for HMDB0037381 (Physangulide)

SMILES for HMDB0037381 (Physangulide)

INCHI for HMDB0037381 (Physangulide)

Structure for HMDB0037381 (Physangulide)

3D Structure for HMDB0037381 (Physangulide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra