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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:52:58 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034092

Secondary Accession Numbers

HMDB34092

Metabolite Identification

Common Name

Physalin F

Description

Physalin F belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed). Physalin F 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 02241217042D          

 38 46  0  0  0  0            999 V2000
   -3.5765   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160   -0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7160    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7103   -0.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
M  END

HMDB0034092
     RDKit          3D
Physalin F
 68 76  0  0  0  0  0  0  0  0999 V2000
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   -4.2282    0.9716   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8257    1.3214    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    2.0461    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 68  1  0
M  END


  Mrv0541 02241217042D          

 38 46  0  0  0  0            999 V2000
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 12 26  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 32  2  0  0  0  0
 25 26  1  0  0  0  0
 26 37  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034092

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12OC(=O)C3(O)CCC4C(CC5OC55CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3

> <INCHI_KEY>
VSLWNSSUMFSGFF-UHFFFAOYSA-N

> <FORMULA>
C28H30O10

> <MOLECULAR_WEIGHT>
526.5318

> <EXACT_MASS>
526.18389718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.76850326546961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.1¹,²⁰.0²,¹².0⁴,⁶.0⁶,¹¹.0¹⁵,¹⁹.0¹⁸,²³.0²¹,²⁶]triacont-8-ene-10,16,25,30-tetrone

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.9180001743333333

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.529828092166845

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676502773932176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8534900977938142

> <JCHEM_POLAR_SURFACE_AREA>
137.96

> <JCHEM_REFRACTIVITY>
124.23109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.1¹,²⁰.0²,¹².0⁴,⁶.0⁶,¹¹.0¹⁵,¹⁹.0¹⁸,²³.0²¹,²⁶]triacont-8-ene-10,16,25,30-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034092
     RDKit          3D
Physalin F
 68 76  0  0  0  0  0  0  0  0999 V2000
   -3.5499    2.6394    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    1.3805    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789    0.4848    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -0.7581   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286   -0.3685   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.9716   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    1.5266   -2.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    1.6743   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    1.4424   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.8297   -1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.8322   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -0.3235   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.6669    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    0.6693    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    1.3214    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    2.0461    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -1.5523    1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -1.2955    2.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -1.7677    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.8044    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    0.2328    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    0.8725   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    0.4997   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.8334   -1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -0.3857   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    0.5492   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    0.6906   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -0.6893   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -1.7010   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -1.4958    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -2.5050    0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -0.0772    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678    0.3955    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.8580    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925   -3.9782    1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -2.5536    0.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -1.4562    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -2.1434   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    3.2744    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    2.3879    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725    3.1980    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    0.2977    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804    0.9749    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -1.4613    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    2.7721   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371    2.1080   -2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    0.4294   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    0.6082    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -0.4151    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -1.9076   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.7936    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -1.3420    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.3750    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.0829    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    1.9867   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    1.2117   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -0.4921   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    1.5981   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268    1.4015   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565    1.0480   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -0.8715   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -2.6691   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    1.4786    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.1955    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -0.2191    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -1.5973   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -3.1659   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -2.2556   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
 17 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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 17 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
  8  2  1  0
 15 11  1  0
 32 21  1  0
 14  2  1  0
 26 24  1  0
 37  4  1  0
 22 11  1  0
 32 26  1  0
 37 13  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 14 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 38 66  1  0
 38 67  1  0
 38 68  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      -6.676  -1.532   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.676  -3.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.340  -3.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.006  -3.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.006  -1.532   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.340  -0.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.670  -3.849   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.337  -3.077   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.337  -1.532   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.670  -0.762   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.005  -0.762   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.005   0.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.337   1.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.670   0.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.326   1.542   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.660   0.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.660  -0.762   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.991   1.542   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.991   3.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.660   3.849   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.326   3.082   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.991   4.621   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.329   2.317   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.329   3.849   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.168   3.481   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.777   2.114   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.340   0.775   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.006   0.013   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.097  -0.317   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.086   0.330   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.751  -1.854   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.676   4.621   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.329   0.775   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.326  -1.532   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.660   2.317   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.326   4.621   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.271   2.513   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.006  -4.621   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   38                                             
CONECT    5    4    6   10   28                                             
CONECT    6    1    5   27                                                  
CONECT    7    4    8   38                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   17   30   34                                             
CONECT   12   13   15   26   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   12   16   21   30                                             
CONECT   16   15   17   18                                                  
CONECT   17   11   16   31                                                  
CONECT   18   16   19   23   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   15   20   25   36                                             
CONECT   22   20   24                                                       
CONECT   23   18   24   33                                                  
CONECT   24   22   23   32                                                  
CONECT   25   21   26                                                       
CONECT   26   12   25   37                                                  
CONECT   27    6                                                            
CONECT   28    5                                                            
CONECT   29   12                                                            
CONECT   30   11   15                                                       
CONECT   31   17                                                            
CONECT   32   24                                                            
CONECT   33   23   34                                                       
CONECT   34   11   33                                                       
CONECT   35   18                                                            
CONECT   36   21                                                            
CONECT   37   26                                                            
CONECT   38    4    7                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   92    0
END

COMPND    HMDB0034092
HETATM    1  C1  UNL     1      -3.550   2.639   1.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.245   1.380   0.370  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.479   0.485   0.613  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.232  -0.758  -0.186  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.429  -0.368  -1.556  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.228   0.972  -1.842  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.915   1.527  -2.720  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.166   1.674  -1.047  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.888   1.442  -1.781  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.752   1.830  -1.135  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.270   0.832  -0.246  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.904  -0.323  -0.553  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.797  -0.667   0.475  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.161   0.669   1.079  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.826   1.321   1.065  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.263   2.046   1.831  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.051  -1.552   1.415  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.188  -1.295   2.750  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.416  -1.768   1.005  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.349  -0.804   1.567  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.006   0.233   0.710  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.201   0.872  -0.351  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.561   0.500  -1.774  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.017   0.833  -1.997  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.725  -0.386  -2.183  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.851   0.549  -0.993  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.371   0.691  -0.924  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.899  -0.689  -0.772  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.171  -1.701  -0.287  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.770  -1.496   0.134  1.00  0.00           C  
HETATM   31  O8  UNL     1       3.081  -2.505   0.289  1.00  0.00           O  
HETATM   32  C24 UNL     1       3.413  -0.077   0.304  1.00  0.00           C  
HETATM   33  C25 UNL     1       4.368   0.395   1.428  1.00  0.00           C  
HETATM   34  C26 UNL     1      -1.734  -2.858   1.220  1.00  0.00           C  
HETATM   35  O9  UNL     1      -1.192  -3.978   1.296  1.00  0.00           O  
HETATM   36  O10 UNL     1      -3.047  -2.554   0.948  1.00  0.00           O  
HETATM   37  C27 UNL     1      -2.963  -1.456   0.020  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.592  -2.143  -1.299  1.00  0.00           C  
HETATM   39  H1  UNL     1      -2.632   3.274   1.169  1.00  0.00           H  
HETATM   40  H2  UNL     1      -3.728   2.388   2.259  1.00  0.00           H  
HETATM   41  H3  UNL     1      -4.372   3.198   0.737  1.00  0.00           H  
HETATM   42  H4  UNL     1      -4.525   0.298   1.696  1.00  0.00           H  
HETATM   43  H5  UNL     1      -5.380   0.975   0.221  1.00  0.00           H  
HETATM   44  H6  UNL     1      -5.083  -1.461   0.024  1.00  0.00           H  
HETATM   45  H7  UNL     1      -3.421   2.772  -1.193  1.00  0.00           H  
HETATM   46  H8  UNL     1      -1.937   2.108  -2.703  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.796   0.429  -2.247  1.00  0.00           H  
HETATM   48  H10 UNL     1      -2.489   0.608   2.138  1.00  0.00           H  
HETATM   49  H11 UNL     1      -1.062  -0.415   3.093  1.00  0.00           H  
HETATM   50  H12 UNL     1       0.397  -1.908  -0.070  1.00  0.00           H  
HETATM   51  H13 UNL     1       0.634  -2.794   1.442  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.215  -1.342   2.067  1.00  0.00           H  
HETATM   53  H15 UNL     1       0.845  -0.375   2.491  1.00  0.00           H  
HETATM   54  H16 UNL     1       2.135   1.083   1.482  1.00  0.00           H  
HETATM   55  H17 UNL     1       1.460   1.987  -0.367  1.00  0.00           H  
HETATM   56  H18 UNL     1       0.971   1.212  -2.421  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.253  -0.492  -2.072  1.00  0.00           H  
HETATM   58  H20 UNL     1       3.270   1.598  -2.789  1.00  0.00           H  
HETATM   59  H21 UNL     1       5.727   1.401  -0.195  1.00  0.00           H  
HETATM   60  H22 UNL     1       5.757   1.048  -1.925  1.00  0.00           H  
HETATM   61  H23 UNL     1       6.911  -0.871  -1.067  1.00  0.00           H  
HETATM   62  H24 UNL     1       5.652  -2.669  -0.219  1.00  0.00           H  
HETATM   63  H25 UNL     1       4.498   1.479   1.417  1.00  0.00           H  
HETATM   64  H26 UNL     1       3.762   0.195   2.366  1.00  0.00           H  
HETATM   65  H27 UNL     1       5.250  -0.219   1.536  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.078  -1.597  -2.159  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.036  -3.166  -1.342  1.00  0.00           H  
HETATM   68  H30 UNL     1      -1.520  -2.256  -1.441  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    8   14
CONECT    3    4   42   43
CONECT    4    5   37   44
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   45
CONECT    9   10   46   47
CONECT   10   11
CONECT   11   12   15   22
CONECT   12   13
CONECT   13   14   17   37
CONECT   14   15   48
CONECT   15   16   16
CONECT   17   18   19   34
CONECT   18   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   32   54
CONECT   22   23   55
CONECT   23   24   56   57
CONECT   24   25   26   58
CONECT   25   26
CONECT   26   27   32
CONECT   27   28   59   60
CONECT   28   29   29   61
CONECT   29   30   62
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   63   64   65
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   38
CONECT   38   66   67   68
END

HMDB0034092
     RDKit          3D
Physalin F
 68 76  0  0  0  0  0  0  0  0999 V2000
   -3.5499    2.6394    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    1.3805    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789    0.4848    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -0.7581   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286   -0.3685   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.9716   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9155    1.5266   -2.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    1.6743   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    1.4424   -1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    1.8297   -1.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.8322   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9044   -0.3235   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.6669    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    0.6693    1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257    1.3214    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634    2.0461    1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0505   -1.5523    1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1880   -1.2955    2.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162   -1.7677    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -0.8044    1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    0.2328    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    0.8725   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    0.4997   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.8334   -1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -0.3857   -2.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    0.5492   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    0.6906   -0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -0.6893   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -1.7010   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -1.4958    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -2.5050    0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -0.0772    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678    0.3955    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.8580    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925   -3.9782    1.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -2.5536    0.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -1.4562    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -2.1434   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    3.2744    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    2.3879    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725    3.1980    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    0.2977    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804    0.9749    0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -1.4613    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    2.7721   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371    2.1080   -2.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    0.4294   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    0.6082    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -0.4151    3.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -1.9076   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -2.7936    1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -1.3420    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.3750    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    1.0829    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    1.9867   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    1.2117   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -0.4921   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    1.5981   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268    1.4015   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565    1.0480   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -0.8715   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -2.6691   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    1.4786    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.1955    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495   -0.2191    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -1.5973   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0364   -3.1659   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5199   -2.2556   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
 17 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
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 17 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
  8  2  1  0
 15 11  1  0
 32 21  1  0
 14  2  1  0
 26 24  1  0
 37  4  1  0
 22 11  1  0
 32 26  1  0
 37 13  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 14 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 29 62  1  0
 33 63  1  0
 33 64  1  0
 33 65  1  0
 38 66  1  0
 38 67  1  0
 38 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6-Epxoyphysalin b	HMDB
5beta,6beta-Epoxyphysalin b	HMDB
Physalin F	MeSH

Chemical Formula

C₂₈H₃₀O₁₀

Average Molecular Weight

526.5318

Monoisotopic Molecular Weight

526.18389718

IUPAC Name

15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.1¹,²⁰.0²,¹².0⁴,⁶.0⁶,¹¹.0¹⁵,¹⁹.0¹⁸,²³.0²¹,²⁶]triacont-8-ene-10,16,25,30-tetrone

Traditional Name

15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.1¹,²⁰.0²,¹².0⁴,⁶.0⁶,¹¹.0¹⁵,¹⁹.0¹⁸,²³.0²¹,²⁶]triacont-8-ene-10,16,25,30-tetrone

CAS Registry Number

57423-71-9

SMILES

CC12OC(=O)C3(O)CCC4C(CC5OC55CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

InChI Identifier

InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3

InChI Key

VSLWNSSUMFSGFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Physalins and derivatives

Direct Parent

Physalins and derivatives

Alternative Parents

Substituents

Physalin skeleton
Delta valerolactone
Delta_valerolactone
Oxepane
Cyclohexenone
Ketal
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Oxane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Lactone
Ketone
Organoheterocyclic compound
Oxacycle
Acetal
Dialkyl ether
Carboxylic acid derivative
Oxirane
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	295 - 296 °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	1.02 g/L	ALOGPS
logP	1.57	ALOGPS
logP	1.92	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.96 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	124.23 m³·mol⁻¹	ChemAxon
Polarizability	51.77 Å³	ChemAxon
Number of Rings	9	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]+	215.608	31661259
DarkChem	[M-H]-	207.425	31661259
DeepCCS	[M-2H]-	251.603	30932474
DeepCCS	[M+Na]+	227.173	30932474
AllCCS	[M+H]+	215.6	32859911
AllCCS	[M+H-H2O]+	214.1	32859911
AllCCS	[M+NH4]+	217.0	32859911
AllCCS	[M+Na]+	217.4	32859911
AllCCS	[M-H]-	219.6	32859911
AllCCS	[M+Na-2H]-	220.6	32859911
AllCCS	[M+HCOO]-	221.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalin F	CC12OC(=O)C3(O)CCC4C(CC5OC55CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4424.0	Standard polar	33892256
Physalin F	CC12OC(=O)C3(O)CCC4C(CC5OC55CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	3565.4	Standard non polar	33892256
Physalin F	CC12OC(=O)C3(O)CCC4C(CC5OC55CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4470.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physalin F,1TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	4130.4	Semi standard non polar	33892256
Physalin F,1TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	4130.4	Semi standard non polar	33892256
Physalin F,1TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	3979.3	Semi standard non polar	33892256
Physalin F,1TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	3979.3	Semi standard non polar	33892256
Physalin F,2TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	3978.3	Semi standard non polar	33892256
Physalin F,2TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	3883.2	Standard non polar	33892256
Physalin F,1TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	4376.1	Semi standard non polar	33892256
Physalin F,1TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	4376.1	Semi standard non polar	33892256
Physalin F,1TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	4204.4	Semi standard non polar	33892256
Physalin F,1TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	4204.4	Semi standard non polar	33892256
Physalin F,2TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	4420.1	Semi standard non polar	33892256
Physalin F,2TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC2OC24CC=CC(=O)C14C)C(=O)OC35C	4285.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin F GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1910100000-b03ad0bc547e8313b1cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin F GC-MS (1 TMS) - 70eV, Positive	splash10-000i-4920030000-a92a424a9b0c261f2207	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 - Physalin F 10V, Positive-QTOF	splash10-004i-0000190000-5c3274c3144a0b6aee36	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin F 20V, Positive-QTOF	splash10-0a6r-1101390000-f30bf472604ff2cd2c5d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin F 40V, Positive-QTOF	splash10-0006-9500200000-ed175f9854ff98ee7e5c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin F 10V, Negative-QTOF	splash10-004i-0000290000-1be16a9cddb1c8729ede	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin F 20V, Negative-QTOF	splash10-057i-0000690000-fb43ed9c238738937c3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin F 40V, Negative-QTOF	splash10-0f79-3760900000-a7992ea709789d234e1e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin F 10V, Positive-QTOF	splash10-004i-0000090000-6b8f13942a0358bf3cd6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin F 20V, Positive-QTOF	splash10-056r-0300190000-c516f79ad9c547d397a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin F 40V, Positive-QTOF	splash10-0a6r-3905440000-b98a3ba777fbd19c3965	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin F 10V, Negative-QTOF	splash10-004i-0000090000-a09e301130798fa02997	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin F 20V, Negative-QTOF	splash10-004i-0000190000-a89d63aaf3923ee83380	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin F 40V, Negative-QTOF	splash10-004i-0100690000-574c32db9d614474dd58	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012720

KNApSAcK ID

Not Available

Chemspider ID

383390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

433531

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 Physalin F (HMDB0034092)

MOL for HMDB0034092 (Physalin F)

3D MOL for HMDB0034092 (Physalin F)

3D SDF for HMDB0034092 (Physalin F)

3D-SDF for HMDB0034092 (Physalin F)

PDB for HMDB0034092 (Physalin F)

3D PDB for HMDB0034092 (Physalin F)

SMILES for HMDB0034092 (Physalin F)

INCHI for HMDB0034092 (Physalin F)

Structure for HMDB0034092 (Physalin F)

3D Structure for HMDB0034092 (Physalin F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra