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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:10:01 UTC

Update Date

2022-03-07 02:56:17 UTC

HMDB ID

HMDB0039639

Secondary Accession Numbers

HMDB39639

Metabolite Identification

Common Name

Physalin P

Description

Physalin P 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). Based on a literature review a significant number of articles have been published on Physalin P.

Structure

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

  Mrv0541 09121201102D          

 38 45  0  0  0  0            999 V2000
    2.9135    1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    2.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663    1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159    1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    2.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750   -0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1159   -0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454    0.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2574   -3.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7668   -1.0731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3184    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -0.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -1.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -0.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    0.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
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 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0039639
     RDKit          3D
Physalin P
 68 75  0  0  0  0  0  0  0  0999 V2000
   -1.1366    1.8337   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    1.0324   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    0.3607   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486   -0.4114   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872    0.4307    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    1.4589    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    1.9339    1.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    2.0240   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    2.6636    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    2.0802    0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    0.6917    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680    0.3478    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    0.9346    3.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -0.8512    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.1188    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.4154    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -2.5540    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -1.8438   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -0.4344    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    0.2444    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.4758    2.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    1.4915    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.9378    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840    1.1719    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.2150    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6198   -0.9476    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -2.7280   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0487   -2.0418    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.3531   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 37 65  1  0
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 37 67  1  0
 38 68  1  0
M  END

  Mrv0541 09121201102D          

 38 45  0  0  0  0            999 V2000
    2.9135    1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4414    2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039639

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12OC(=O)C3CCC4C(O)(C=CC5(O)CC=CC(=O)C45C)C45OCC6C(=O)OC1CC6(C)C4C23OC5=O

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

> <INCHI_KEY>
WKKNNSSKEXVLKY-UHFFFAOYSA-N

> <FORMULA>
C28H30O10

> <MOLECULAR_WEIGHT>
526.5318

> <EXACT_MASS>
526.18389718

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.65499399003431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14,17-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-11,15-diene-4,10,22,29-tetrone

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.8125021259999992

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.775090554908932

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.738369543617711

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3656126656383503

> <JCHEM_POLAR_SURFACE_AREA>
145.66000000000003

> <JCHEM_REFRACTIVITY>
126.59429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,17-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-11,15-diene-4,10,22,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039639
     RDKit          3D
Physalin P
 68 75  0  0  0  0  0  0  0  0999 V2000
   -1.1366    1.8337   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    1.0324   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    0.3607   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486   -0.4114   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872    0.4307    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    1.4589    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    1.9339    1.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    2.0240   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    2.6636    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    2.0802    0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    0.6917    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680    0.3478    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    0.9346    3.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -0.8512    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.1188    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.4154    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -2.5540    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -1.8438   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -0.4344    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    0.2444    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.4758    2.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    1.4915    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.9378    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840    1.1719    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.2150    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    1.8280   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    0.9432   -2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -0.3622   -2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.9936   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -2.1032   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -0.2705    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -0.9476    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -2.7280   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -3.1563   -2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -2.4156   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -1.4909   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -2.2016    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    0.0561   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    2.0564   -2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    2.8348   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.3251   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555   -0.2853   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864    1.1485   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -0.8748   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    2.7750   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    3.7236    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    2.8078    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -3.1816    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -3.6713    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -2.5317    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -2.0482   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -2.4504   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    0.1638   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -0.5083    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    2.0969    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    2.8998    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.2881    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    2.6522   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.3332   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    1.4085   -3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -0.9302   -3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.2294    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -1.7690    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.4374    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991   -3.2922    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -1.8150    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -2.0418    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.3531   -1.0357 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  2  0
 12 14  1  0
 14 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
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 16 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 15 38  1  0
  8  2  1  0
 20 11  1  0
 31 24  1  0
 38  2  1  0
 36  4  1  0
 38 11  1  0
 36 15  1  0
 31 19  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
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 37 65  1  0
 37 66  1  0
 37 67  1  0
 38 68  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0       5.439   3.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.439   4.866   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.065   5.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.691   4.637   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.660   5.896   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.431   3.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.691   3.034   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.317   2.118   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.057   2.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.430   2.920   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.576   2.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.950   2.461   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.408   3.950   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.553  -0.514   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.950  -0.171   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.751   1.202   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.057  -2.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.858  -2.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.804  -2.347   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.179  -1.889   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.721  -3.492   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.347  -5.896   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.347  -4.408   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.630  -3.721   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.858  -3.607   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.431  -2.003   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.286  -0.629   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.973  -0.171   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.461   0.515   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.461  -0.859   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.317  -1.546   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.545  -3.034   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.347  -0.514   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.317   0.515   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.691   0.401   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.065   0.973   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.179   2.461   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.553   1.660   0.000  0.00  0.00           O+0
CONECT    1    2   37                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    4    6    8   37                                             
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   20   29                                             
CONECT   16   12   15                                                       
CONECT   17   18                                                            
CONECT   18   17   19   24   28                                             
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20   23                                                       
CONECT   22   23                                                            
CONECT   23   21   22   24                                                  
CONECT   24   18   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31   34                                             
CONECT   28   18   27   29                                                  
CONECT   29   11   15   28   30                                             
CONECT   30   29   31                                                       
CONECT   31   27   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34    8   27   33   35                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37    1    7   36   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

COMPND    HMDB0039639
HETATM    1  C1  UNL     1      -1.137   1.834  -1.929  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.027   1.032  -0.967  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.066   0.361  -1.821  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.949  -0.411  -0.868  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.587   0.431   0.049  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.884   1.459   0.629  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.185   1.934   1.740  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.721   2.024  -0.096  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.709   2.664   0.804  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.487   2.080   0.669  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.454   0.692   0.913  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.368   0.348   2.043  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.598   0.935   3.123  1.00  0.00           O  
HETATM   14  O5  UNL     1      -2.014  -0.851   1.715  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.844  -1.119   0.348  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.128  -2.415   0.160  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.268  -2.554   0.540  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.328  -1.844  -0.180  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.657  -0.434   0.118  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.954   0.244   1.212  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.034  -0.476   2.432  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.675   1.492   1.592  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.808   1.938   1.174  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.584   1.172   0.172  1.00  0.00           C  
HETATM   25  O7  UNL     1       4.930   1.215   0.609  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.413   1.828  -1.147  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.619   0.943  -2.307  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.818  -0.362  -2.258  1.00  0.00           C  
HETATM   29  C22 UNL     1       3.836  -0.994  -0.932  1.00  0.00           C  
HETATM   30  O8  UNL     1       4.405  -2.103  -0.833  1.00  0.00           O  
HETATM   31  C23 UNL     1       3.176  -0.270   0.211  1.00  0.00           C  
HETATM   32  C24 UNL     1       3.620  -0.948   1.479  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.450  -2.728  -1.260  1.00  0.00           C  
HETATM   34  O9  UNL     1      -0.695  -3.156  -2.154  1.00  0.00           O  
HETATM   35  O10 UNL     1      -2.823  -2.416  -1.330  1.00  0.00           O  
HETATM   36  C26 UNL     1      -3.147  -1.491  -0.276  1.00  0.00           C  
HETATM   37  C27 UNL     1      -3.978  -2.202   0.782  1.00  0.00           C  
HETATM   38  C28 UNL     1      -1.132   0.056  -0.244  1.00  0.00           C  
HETATM   39  H1  UNL     1      -1.703   2.056  -2.880  1.00  0.00           H  
HETATM   40  H2  UNL     1      -0.903   2.835  -1.504  1.00  0.00           H  
HETATM   41  H3  UNL     1      -0.195   1.325  -2.141  1.00  0.00           H  
HETATM   42  H4  UNL     1      -2.655  -0.285  -2.593  1.00  0.00           H  
HETATM   43  H5  UNL     1      -3.686   1.148  -2.272  1.00  0.00           H  
HETATM   44  H6  UNL     1      -4.749  -0.875  -1.496  1.00  0.00           H  
HETATM   45  H7  UNL     1      -3.177   2.775  -0.810  1.00  0.00           H  
HETATM   46  H8  UNL     1      -1.566   3.724   0.428  1.00  0.00           H  
HETATM   47  H9  UNL     1      -2.076   2.808   1.836  1.00  0.00           H  
HETATM   48  H10 UNL     1      -1.717  -3.182   0.753  1.00  0.00           H  
HETATM   49  H11 UNL     1       0.471  -3.671   0.362  1.00  0.00           H  
HETATM   50  H12 UNL     1       0.337  -2.532   1.653  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.170  -2.048  -1.285  1.00  0.00           H  
HETATM   52  H14 UNL     1       2.276  -2.450  -0.003  1.00  0.00           H  
HETATM   53  H15 UNL     1       1.440   0.164  -0.823  1.00  0.00           H  
HETATM   54  H16 UNL     1       0.217  -0.508   2.933  1.00  0.00           H  
HETATM   55  H17 UNL     1       1.121   2.097   2.351  1.00  0.00           H  
HETATM   56  H18 UNL     1       3.203   2.900   1.568  1.00  0.00           H  
HETATM   57  H19 UNL     1       4.982   1.288   1.592  1.00  0.00           H  
HETATM   58  H20 UNL     1       4.180   2.652  -1.221  1.00  0.00           H  
HETATM   59  H21 UNL     1       2.431   2.333  -1.284  1.00  0.00           H  
HETATM   60  H22 UNL     1       3.605   1.409  -3.283  1.00  0.00           H  
HETATM   61  H23 UNL     1       3.960  -0.930  -3.172  1.00  0.00           H  
HETATM   62  H24 UNL     1       3.812  -0.229   2.302  1.00  0.00           H  
HETATM   63  H25 UNL     1       2.939  -1.769   1.794  1.00  0.00           H  
HETATM   64  H26 UNL     1       4.604  -1.437   1.291  1.00  0.00           H  
HETATM   65  H27 UNL     1      -3.799  -3.292   0.699  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.734  -1.815   1.786  1.00  0.00           H  
HETATM   67  H29 UNL     1      -5.049  -2.042   0.541  1.00  0.00           H  
HETATM   68  H30 UNL     1      -0.483  -0.353  -1.036  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    8   38
CONECT    3    4   42   43
CONECT    4    5   36   44
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   45
CONECT    9   10   46   47
CONECT   10   11
CONECT   11   12   20   38
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   36   38
CONECT   16   17   33   48
CONECT   17   18   49   50
CONECT   18   19   51   52
CONECT   19   20   31   53
CONECT   20   21   22
CONECT   21   54
CONECT   22   23   23   55
CONECT   23   24   56
CONECT   24   25   26   31
CONECT   25   57
CONECT   26   27   58   59
CONECT   27   28   28   60
CONECT   28   29   61
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   62   63   64
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37
CONECT   37   65   66   67
CONECT   38   68
END

HMDB0039639
     RDKit          3D
Physalin P
 68 75  0  0  0  0  0  0  0  0999 V2000
   -1.1366    1.8337   -1.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    1.0324   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664    0.3607   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486   -0.4114   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872    0.4307    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    1.4589    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    1.9339    1.7398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    2.0240   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    2.6636    0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    2.0802    0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543    0.6917    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680    0.3478    2.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    0.9346    3.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -0.8512    1.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.1188    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.4154    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -2.5540    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -1.8438   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567   -0.4344    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    0.2444    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.4758    2.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    1.4915    1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.9378    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5840    1.1719    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.2150    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    1.8280   -1.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    0.9432   -2.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -0.3622   -2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.9936   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -2.1032   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -0.2705    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -0.9476    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4495   -2.7280   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -3.1563   -2.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -2.4156   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467   -1.4909   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -2.2016    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    0.0561   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    2.0564   -2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    2.8348   -1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.3251   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555   -0.2853   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864    1.1485   -2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -0.8748   -1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    2.7750   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    3.7236    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    2.8078    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -3.1816    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -3.6713    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373   -2.5317    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702   -2.0482   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -2.4504   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4401    0.1638   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -0.5083    2.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    2.0969    2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    2.8998    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.2881    1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    2.6522   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.3332   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    1.4085   -3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -0.9302   -3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.2294    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -1.7690    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.4374    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991   -3.2922    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -1.8150    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -2.0418    0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.3531   -1.0357 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  2  0
 12 14  1  0
 14 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
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 16 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 15 38  1  0
  8  2  1  0
 20 11  1  0
 31 24  1  0
 38  2  1  0
 36  4  1  0
 38 11  1  0
 36 15  1  0
 31 19  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
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 28 61  1  0
 32 62  1  0
 32 63  1  0
 32 64  1  0
 37 65  1  0
 37 66  1  0
 37 67  1  0
 38 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₀O₁₀

Average Molecular Weight

526.5318

Monoisotopic Molecular Weight

526.18389718

IUPAC Name

14,17-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-11,15-diene-4,10,22,29-tetrone

Traditional Name

14,17-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]nonacosa-11,15-diene-4,10,22,29-tetrone

CAS Registry Number

149204-27-3

SMILES

CC12OC(=O)C3CCC4C(O)(C=CC5(O)CC=CC(=O)C45C)C45OCC6C(=O)OC1CC6(C)C4C23OC5=O

InChI Identifier

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

InChI Key

WKKNNSSKEXVLKY-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
Furopyran
Tricarboxylic acid or derivatives
Delta valerolactone
Cyclohexenone
Delta_valerolactone
Gamma butyrolactone
Pyran
Oxane
Cyclic alcohol
Furan
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0039639)

Food

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Endogenous (HMDB: HMDB0039639)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	272 - 273 °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	1.16 g/L	ALOGPS
logP	1.09	ALOGPS
logP	0.81	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	126.59 m³·mol⁻¹	ChemAxon
Polarizability	50.65 Å³	ChemAxon
Number of Rings	8	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]+	216.401	31661259
DarkChem	[M-H]-	204.465	31661259
DeepCCS	[M-2H]-	248.771	30932474
DeepCCS	[M+Na]+	224.158	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.7	32859911
AllCCS	[M+NH4]+	216.8	32859911
AllCCS	[M+Na]+	217.2	32859911
AllCCS	[M-H]-	218.2	32859911
AllCCS	[M+Na-2H]-	219.2	32859911
AllCCS	[M+HCOO]-	220.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalin P	CC12OC(=O)C3CCC4C(O)(C=CC5(O)CC=CC(=O)C45C)C45OCC6C(=O)OC1CC6(C)C4C23OC5=O	4142.0	Standard polar	33892256
Physalin P	CC12OC(=O)C3CCC4C(O)(C=CC5(O)CC=CC(=O)C45C)C45OCC6C(=O)OC1CC6(C)C4C23OC5=O	3593.0	Standard non polar	33892256
Physalin P	CC12OC(=O)C3CCC4C(O)(C=CC5(O)CC=CC(=O)C45C)C45OCC6C(=O)OC1CC6(C)C4C23OC5=O	4608.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physalin P,1TMS,isomer #1	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O[Si](C)(C)C)C=CC1(O)CC=CC(=O)C61C)C(=O)OC35C)C24	4325.3	Semi standard non polar	33892256
Physalin P,1TMS,isomer #1	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O[Si](C)(C)C)C=CC1(O)CC=CC(=O)C61C)C(=O)OC35C)C24	4325.3	Semi standard non polar	33892256
Physalin P,1TMS,isomer #2	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O)C=CC1(O[Si](C)(C)C)CC=CC(=O)C61C)C(=O)OC35C)C24	4319.2	Semi standard non polar	33892256
Physalin P,1TMS,isomer #2	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O)C=CC1(O[Si](C)(C)C)CC=CC(=O)C61C)C(=O)OC35C)C24	4319.2	Semi standard non polar	33892256
Physalin P,2TMS,isomer #1	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O[Si](C)(C)C)C=CC1(O[Si](C)(C)C)CC=CC(=O)C61C)C(=O)OC35C)C24	4269.0	Semi standard non polar	33892256
Physalin P,2TMS,isomer #1	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O[Si](C)(C)C)C=CC1(O[Si](C)(C)C)CC=CC(=O)C61C)C(=O)OC35C)C24	4269.0	Semi standard non polar	33892256
Physalin P,1TBDMS,isomer #1	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O[Si](C)(C)C(C)(C)C)C=CC1(O)CC=CC(=O)C61C)C(=O)OC35C)C24	4553.8	Semi standard non polar	33892256
Physalin P,1TBDMS,isomer #1	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O[Si](C)(C)C(C)(C)C)C=CC1(O)CC=CC(=O)C61C)C(=O)OC35C)C24	4553.8	Semi standard non polar	33892256
Physalin P,1TBDMS,isomer #2	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O)C=CC1(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C61C)C(=O)OC35C)C24	4545.2	Semi standard non polar	33892256
Physalin P,1TBDMS,isomer #2	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O)C=CC1(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C61C)C(=O)OC35C)C24	4545.2	Semi standard non polar	33892256
Physalin P,2TBDMS,isomer #1	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O[Si](C)(C)C(C)(C)C)C=CC1(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C61C)C(=O)OC35C)C24	4693.8	Semi standard non polar	33892256
Physalin P,2TBDMS,isomer #1	CC12CC3OC(=O)C1COC14C(=O)OC5(C(CCC6C1(O[Si](C)(C)C(C)(C)C)C=CC1(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C61C)C(=O)OC35C)C24	4693.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin P GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kur-7541910000-117cfabdc98241c55994	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin P GC-MS (2 TMS) - 70eV, Positive	splash10-00b9-3003009000-9d8d42b10bba5d7500d4	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 P 10V, Positive-QTOF	splash10-0a6r-0000390000-bcee5955739d3f306f95	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin P 20V, Positive-QTOF	splash10-0a6u-1002970000-9b851137955b8539886d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin P 40V, Positive-QTOF	splash10-00l6-2200900000-2dd29245fab1eeac1655	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin P 10V, Negative-QTOF	splash10-004i-0000390000-c4dcf5434470d1d3dc78	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin P 20V, Negative-QTOF	splash10-056r-0000790000-2f0fe5307d04f5c619e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin P 40V, Negative-QTOF	splash10-0f7a-0020900000-7266f618aeefc14bd9b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin P 10V, Negative-QTOF	splash10-004i-0000390000-48d9ae75b951b97d6431	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin P 20V, Negative-QTOF	splash10-004i-0000190000-d2284f879849c6cb28f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin P 40V, Negative-QTOF	splash10-0092-1100940000-59ba29bfad1dc40e74ea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin P 10V, Positive-QTOF	splash10-004i-0000090000-6b8f13942a0358bf3cd6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin P 20V, Positive-QTOF	splash10-004i-0000390000-e08b98da585e99790ecd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin P 40V, Positive-QTOF	splash10-004r-0908540000-3b2d566f2b9ba902e09e	2021-09-23	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

FDB019267

KNApSAcK ID

Not Available

Chemspider ID

35014843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752698

PDB ID

Not Available

ChEBI ID

192028

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 P (HMDB0039639)

MOL for HMDB0039639 (Physalin P)

3D MOL for HMDB0039639 (Physalin P)

3D SDF for HMDB0039639 (Physalin P)

3D-SDF for HMDB0039639 (Physalin P)

PDB for HMDB0039639 (Physalin P)

3D PDB for HMDB0039639 (Physalin P)

SMILES for HMDB0039639 (Physalin P)

INCHI for HMDB0039639 (Physalin P)

Structure for HMDB0039639 (Physalin P)

3D Structure for HMDB0039639 (Physalin P)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra