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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:10:25 UTC

Update Date

2022-03-07 02:54:04 UTC

HMDB ID

HMDB0034353

Secondary Accession Numbers

HMDB34353

Metabolite Identification

Common Name

Physalin D

Description

Physalin D 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 D 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 02241219452D          

 39 46  0  0  0  0            999 V2000
   -3.7809   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -1.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -1.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    1.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    0.7449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3518   -2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -2.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    0.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    1.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2134   -0.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827   -1.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9568    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    1.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    2.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4 24  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END

HMDB0034353
     RDKit          3D
Physalin D
 71 78  0  0  0  0  0  0  0  0999 V2000
   -4.0637    0.8849    2.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    0.7125    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    0.3483   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001    0.0712   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    1.2148   -1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    2.1990   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    3.3091   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506    2.0518    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    2.5168    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    2.0520    0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.6927    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    0.0477   -0.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.8559   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1372    0.2084    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    0.2558    2.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7549    1.7706    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4789   -1.8742    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.9265   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 69  1  0
 39 70  1  0
 39 71  1  0
M  END


  Mrv0541 02241219452D          

 39 46  0  0  0  0            999 V2000
   -3.7809   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  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 36  1  0  0  0  0
 21 28  1  0  0  0  0
 21 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034353

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12OC(=O)C3(O)CCC4C(CC(O)C5(O)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3

> <INCHI_KEY>
DUGJJSWZRHBJJK-UHFFFAOYSA-N

> <FORMULA>
C28H32O11

> <MOLECULAR_WEIGHT>
544.5471

> <EXACT_MASS>
544.194461866

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
52.759257875289634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.7562966020000004

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.519556331035954

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676356900585038

> <JCHEM_PKA_STRONGEST_BASIC>
-3.262514362510035

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
127.74119999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034353
     RDKit          3D
Physalin D
 71 78  0  0  0  0  0  0  0  0999 V2000
   -4.0637    0.8849    2.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    0.7125    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    0.3483   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001    0.0712   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    1.2148   -1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    2.1990   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    3.3091   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506    2.0518    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    2.5168    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    2.0520    0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.6927    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    0.0477   -0.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.8559   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -0.3636    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    0.2084    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    0.2558    2.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -2.2205   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -3.1474    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.2130   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -1.5069   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -0.2290   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.4051    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549    1.7706    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.6451    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    0.9626    1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.0224   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.8299   -1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267    1.0092   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518   -0.0620    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -1.1357    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -1.3083    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -2.2767    0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -0.3454   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.8053   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -2.5499   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -3.4956   -2.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -1.6354   -2.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -1.0999   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -2.2213   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -0.0051    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    1.2024    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    1.7310    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115    1.2316   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.5076    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -0.1688   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    2.7976    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    3.6447    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    2.3531    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -1.1398    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -3.0718    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -3.3064    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -1.8244    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -2.2019   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -1.4026   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    0.5033   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -0.1311    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.1784    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    2.4682   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    2.6586    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114    1.5931    2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    2.7113   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    1.9769    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    1.0568   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    0.0284    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789   -1.8742    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.9265   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -0.4211   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.4236   -2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -3.2170   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -2.1753    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -2.0761   -1.0656 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
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 17 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
  8  2  1  0
 15 11  1  0
 33 21  1  0
 14  2  1  0
 33 26  1  0
 38  4  1  0
 22 11  1  0
 38 13  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 14 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 39 69  1  0
 39 70  1  0
 39 71  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      -7.058  -0.922   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.058  -2.466   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.722  -3.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.390  -2.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.390  -0.922   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.722  -0.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.055  -3.238   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.722  -2.466   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.722  -0.922   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.055  -0.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.392  -0.153   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.392   1.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.722   2.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.055   1.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.066  -0.626   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.964   0.616   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.066   1.853   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.482   0.776   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.102   2.167   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.204   3.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.686   3.238   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.722   1.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.390   0.621   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.390  -4.009   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.055  -4.781   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.483   0.292   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.786   2.936   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.349   4.009   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.268   3.366   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.100   0.245   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.265  -1.733   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.341  -2.520   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.536  -2.517   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.482  -0.768   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.025   0.776   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.747   3.400   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.519   2.062   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.058   2.183   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.686   4.781   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7   24                                             
CONECT    5    4    6   10   23                                             
CONECT    6    1    5   22                                                  
CONECT    7    4    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   15   30   32                                             
CONECT   12   13   17   26   27                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16   31                                                  
CONECT   16   15   17   18                                                  
CONECT   17   12   16   21   30                                             
CONECT   18   16   19   34   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   36                                                  
CONECT   21   17   20   28   39                                             
CONECT   22    6                                                            
CONECT   23    5                                                            
CONECT   24    4                                                            
CONECT   25    7                                                            
CONECT   26   12                                                            
CONECT   27   12   28   29                                                  
CONECT   28   21   27                                                       
CONECT   29   27                                                            
CONECT   30   11   17                                                       
CONECT   31   15                                                            
CONECT   32   11   33                                                       
CONECT   33   32   35                                                       
CONECT   34   18                                                            
CONECT   35   18   33   37                                                  
CONECT   36   20   37                                                       
CONECT   37   35   36   38                                                  
CONECT   38   37                                                            
CONECT   39   21                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   92    0
END

COMPND    HMDB0034353
HETATM    1  C1  UNL     1      -4.064   0.885   2.264  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.421   0.712   0.881  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.556   0.348  -0.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.900   0.071  -1.452  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.247   1.215  -1.920  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.900   2.199  -1.037  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.508   3.309  -1.488  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.951   2.052   0.446  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.651   2.517   0.996  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.640   2.052   0.195  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.404   0.693   0.381  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.973   0.048  -0.710  1.00  0.00           O  
HETATM   13  C9  UNL     1      -1.898  -0.856  -0.288  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.408  -0.364   0.997  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.137   0.208   1.583  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.804   0.256   2.754  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.287  -2.221  -0.309  1.00  0.00           C  
HETATM   18  O6  UNL     1      -1.867  -3.147   0.511  1.00  0.00           O  
HETATM   19  C13 UNL     1       0.200  -2.213  -0.036  1.00  0.00           C  
HETATM   20  C14 UNL     1       0.953  -1.507  -1.100  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.622  -0.229  -0.706  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.075   0.405   0.526  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.755   1.771   0.692  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.234   1.645   0.791  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.653   0.963   1.920  1.00  0.00           O  
HETATM   26  C19 UNL     1       3.727   1.022  -0.496  1.00  0.00           C  
HETATM   27  O8  UNL     1       3.320   1.830  -1.545  1.00  0.00           O  
HETATM   28  C20 UNL     1       5.227   1.009  -0.427  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.752  -0.062   0.438  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.017  -1.136   0.753  1.00  0.00           C  
HETATM   31  C23 UNL     1       3.664  -1.308   0.263  1.00  0.00           C  
HETATM   32  O9  UNL     1       2.990  -2.277   0.660  1.00  0.00           O  
HETATM   33  C24 UNL     1       3.116  -0.345  -0.685  1.00  0.00           C  
HETATM   34  C25 UNL     1       3.573  -0.805  -2.081  1.00  0.00           C  
HETATM   35  C26 UNL     1      -1.451  -2.550  -1.771  1.00  0.00           C  
HETATM   36  O10 UNL     1      -0.853  -3.496  -2.357  1.00  0.00           O  
HETATM   37  O11 UNL     1      -2.367  -1.635  -2.343  1.00  0.00           O  
HETATM   38  C27 UNL     1      -3.040  -1.100  -1.251  1.00  0.00           C  
HETATM   39  C28 UNL     1      -3.897  -2.221  -0.666  1.00  0.00           C  
HETATM   40  H1  UNL     1      -3.922  -0.005   2.884  1.00  0.00           H  
HETATM   41  H2  UNL     1      -5.118   1.202   2.167  1.00  0.00           H  
HETATM   42  H3  UNL     1      -3.525   1.731   2.776  1.00  0.00           H  
HETATM   43  H4  UNL     1      -5.212   1.232  -0.138  1.00  0.00           H  
HETATM   44  H5  UNL     1      -5.139  -0.508   0.243  1.00  0.00           H  
HETATM   45  H6  UNL     1      -4.721  -0.169  -2.131  1.00  0.00           H  
HETATM   46  H7  UNL     1      -3.732   2.798   0.781  1.00  0.00           H  
HETATM   47  H8  UNL     1      -1.632   3.645   0.881  1.00  0.00           H  
HETATM   48  H9  UNL     1      -1.525   2.353   2.075  1.00  0.00           H  
HETATM   49  H10 UNL     1      -2.745  -1.140   1.707  1.00  0.00           H  
HETATM   50  H11 UNL     1      -1.476  -3.072   1.405  1.00  0.00           H  
HETATM   51  H12 UNL     1       0.483  -3.306   0.036  1.00  0.00           H  
HETATM   52  H13 UNL     1       0.311  -1.824   0.989  1.00  0.00           H  
HETATM   53  H14 UNL     1       1.774  -2.202  -1.445  1.00  0.00           H  
HETATM   54  H15 UNL     1       0.306  -1.403  -2.021  1.00  0.00           H  
HETATM   55  H16 UNL     1       1.401   0.503  -1.544  1.00  0.00           H  
HETATM   56  H17 UNL     1       1.321  -0.131   1.468  1.00  0.00           H  
HETATM   57  H18 UNL     1       1.378   2.178   1.658  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.469   2.468  -0.094  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.662   2.659   0.841  1.00  0.00           H  
HETATM   60  H21 UNL     1       4.011   1.593   2.617  1.00  0.00           H  
HETATM   61  H22 UNL     1       3.796   2.711  -1.418  1.00  0.00           H  
HETATM   62  H23 UNL     1       5.525   1.977   0.078  1.00  0.00           H  
HETATM   63  H24 UNL     1       5.728   1.057  -1.412  1.00  0.00           H  
HETATM   64  H25 UNL     1       6.756   0.028   0.824  1.00  0.00           H  
HETATM   65  H26 UNL     1       5.479  -1.874   1.393  1.00  0.00           H  
HETATM   66  H27 UNL     1       3.683  -1.926  -2.100  1.00  0.00           H  
HETATM   67  H28 UNL     1       4.602  -0.421  -2.233  1.00  0.00           H  
HETATM   68  H29 UNL     1       2.929  -0.424  -2.871  1.00  0.00           H  
HETATM   69  H30 UNL     1      -3.591  -3.217  -1.063  1.00  0.00           H  
HETATM   70  H31 UNL     1      -3.985  -2.175   0.419  1.00  0.00           H  
HETATM   71  H32 UNL     1      -4.944  -2.076  -1.066  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3    8   14
CONECT    3    4   43   44
CONECT    4    5   38   45
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   46
CONECT    9   10   47   48
CONECT   10   11
CONECT   11   12   15   22
CONECT   12   13
CONECT   13   14   17   38
CONECT   14   15   49
CONECT   15   16   16
CONECT   17   18   19   35
CONECT   18   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   33   55
CONECT   22   23   56
CONECT   23   24   57   58
CONECT   24   25   26   59
CONECT   25   60
CONECT   26   27   28   33
CONECT   27   61
CONECT   28   29   62   63
CONECT   29   30   30   64
CONECT   30   31   65
CONECT   31   32   32   33
CONECT   33   34
CONECT   34   66   67   68
CONECT   35   36   36   37
CONECT   37   38
CONECT   38   39
CONECT   39   69   70   71
END

HMDB0034353
     RDKit          3D
Physalin D
 71 78  0  0  0  0  0  0  0  0999 V2000
   -4.0637    0.8849    2.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207    0.7125    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    0.3483   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001    0.0712   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    1.2148   -1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8995    2.1990   -1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    3.3091   -1.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506    2.0518    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514    2.5168    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401    2.0520    0.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    0.6927    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730    0.0477   -0.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.8559   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -0.3636    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    0.2084    1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043    0.2558    2.7536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -2.2205   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -3.1474    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.2130   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -1.5069   -1.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -0.2290   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    0.4051    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549    1.7706    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.6451    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6529    0.9626    1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    1.0224   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.8299   -1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267    1.0092   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518   -0.0620    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166   -1.1357    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -1.3083    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -2.2767    0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -0.3454   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.8053   -2.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -2.5499   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -3.4956   -2.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672   -1.6354   -2.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -1.0999   -1.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -2.2213   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221   -0.0051    2.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179    1.2024    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    1.7310    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115    1.2316   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1386   -0.5076    0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -0.1688   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    2.7976    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    3.6447    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    2.3531    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -1.1398    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756   -3.0718    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -3.3064    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -1.8244    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738   -2.2019   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -1.4026   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    0.5033   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -0.1311    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.1784    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    2.4682   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    2.6586    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0114    1.5931    2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    2.7113   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250    1.9769    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    1.0568   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    0.0284    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789   -1.8742    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -1.9265   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -0.4211   -2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.4236   -2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -3.2170   -1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -2.1753    0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -2.0761   -1.0656 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
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 17 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
  8  2  1  0
 15 11  1  0
 33 21  1  0
 14  2  1  0
 33 26  1  0
 38  4  1  0
 22 11  1  0
 38 13  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 14 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 39 69  1  0
 39 70  1  0
 39 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Physalin D	MeSH

Chemical Formula

C₂₈H₃₂O₁₁

Average Molecular Weight

544.5471

Monoisotopic Molecular Weight

544.194461866

IUPAC Name

5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

Traditional Name

5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

CAS Registry Number

54980-22-2

SMILES

CC12OC(=O)C3(O)CCC4C(CC(O)C5(O)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

InChI Identifier

InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3

InChI Key

DUGJJSWZRHBJJK-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
Ketal
Cyclohexenone
Delta_valerolactone
Oxepane
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Lactone
Ketone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034353)

Biofluid or Excreta

Urine (HMDB: HMDB0034353)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034353)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034353)

Source

Endogenous

Endogenous (HMDB: HMDB0034353)

Plant

Plant (HMDB: HMDB0034353)

Animal

Animal (HMDB: HMDB0034353)

Exogenous

Food

Food (HMDB: HMDB0034353)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034353)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034353)

Cellular process

Cell signaling (HMDB: HMDB0034353)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034353)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034353)

Nutrient

Nutrient (HMDB: HMDB0034353)

Molecular messenger

Signaling molecule (HMDB: HMDB0034353)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034353)

Emulsifier (HMDB: HMDB0034353)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	286 - 287 °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	3.72 g/L	ALOGPS
logP	0.48	ALOGPS
logP	0.76	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	127.74 m³·mol⁻¹	ChemAxon
Polarizability	52.76 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]+	218.957	31661259
DarkChem	[M-H]-	212.821	31661259
DeepCCS	[M-2H]-	257.909	30932474
DeepCCS	[M+Na]+	233.332	30932474
AllCCS	[M+H]+	218.5	32859911
AllCCS	[M+H-H2O]+	217.0	32859911
AllCCS	[M+NH4]+	219.8	32859911
AllCCS	[M+Na]+	220.2	32859911
AllCCS	[M-H]-	222.8	32859911
AllCCS	[M+Na-2H]-	224.0	32859911
AllCCS	[M+HCOO]-	225.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalin D	CC12OC(=O)C3(O)CCC4C(CC(O)C5(O)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4094.7	Standard polar	33892256
Physalin D	CC12OC(=O)C3(O)CCC4C(CC(O)C5(O)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	3675.9	Standard non polar	33892256
Physalin D	CC12OC(=O)C3(O)CCC4C(CC(O)C5(O)CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4661.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physalin D,1TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C)(CCC1C4CC(O)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4428.8	Semi standard non polar	33892256
Physalin D,1TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC(O[Si](C)(C)C)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4360.1	Semi standard non polar	33892256
Physalin D,1TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC(O)C2(O[Si](C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4338.8	Semi standard non polar	33892256
Physalin D,1TMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4CC(O)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4231.3	Semi standard non polar	33892256
Physalin D,2TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C)(CCC1C4CC(O[Si](C)(C)C)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4325.3	Semi standard non polar	33892256
Physalin D,2TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C)(CCC1C4CC(O)C2(O[Si](C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4309.1	Semi standard non polar	33892256
Physalin D,2TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC(O)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4218.1	Semi standard non polar	33892256
Physalin D,2TMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4238.0	Semi standard non polar	33892256
Physalin D,2TMS,isomer #5	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4CC(O[Si](C)(C)C)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4137.7	Semi standard non polar	33892256
Physalin D,2TMS,isomer #6	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4CC(O)C2(O[Si](C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4116.9	Semi standard non polar	33892256
Physalin D,3TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C)(CCC1C4CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4189.7	Semi standard non polar	33892256
Physalin D,3TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC(O[Si](C)(C)C)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4107.2	Semi standard non polar	33892256
Physalin D,3TMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC(O)C2(O[Si](C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4083.0	Semi standard non polar	33892256
Physalin D,3TMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4015.9	Semi standard non polar	33892256
Physalin D,4TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	3973.2	Semi standard non polar	33892256
Physalin D,4TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4069.5	Standard non polar	33892256
Physalin D,1TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC(O)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4666.4	Semi standard non polar	33892256
Physalin D,1TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC(O[Si](C)(C)C(C)(C)C)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4596.4	Semi standard non polar	33892256
Physalin D,1TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC(O)C2(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4570.8	Semi standard non polar	33892256
Physalin D,1TBDMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4CC(O)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4454.4	Semi standard non polar	33892256
Physalin D,2TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC(O[Si](C)(C)C(C)(C)C)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4802.6	Semi standard non polar	33892256
Physalin D,2TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC(O)C2(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4769.9	Semi standard non polar	33892256
Physalin D,2TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC(O)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4656.8	Semi standard non polar	33892256
Physalin D,2TBDMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O)(CCC1C4CC(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4691.4	Semi standard non polar	33892256
Physalin D,2TBDMS,isomer #5	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4CC(O[Si](C)(C)C(C)(C)C)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4579.0	Semi standard non polar	33892256
Physalin D,2TBDMS,isomer #6	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4CC(O)C2(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4543.3	Semi standard non polar	33892256
Physalin D,3TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2C1=O)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4879.4	Semi standard non polar	33892256
Physalin D,3TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC(O[Si](C)(C)C(C)(C)C)C2(O)CC=CC(=O)C12C)C(=O)OC35C	4750.7	Semi standard non polar	33892256
Physalin D,3TBDMS,isomer #3	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC(O)C2(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4716.3	Semi standard non polar	33892256
Physalin D,3TBDMS,isomer #4	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4CC(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)CC=CC(=O)C12C)C(=O)OC35C	4660.8	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 D GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2290220000-dceaaec5dd10266c6f2f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (2 TMS) - 70eV, Positive	splash10-00xr-4160119000-10acd363604d5392f38c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS ("Physalin D,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin D GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-14	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 D 10V, Positive-QTOF	splash10-002b-0000090000-e5d3d8d8767be169be56	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin D 20V, Positive-QTOF	splash10-056s-0100090000-8afd5b1247d6edbe4970	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin D 40V, Positive-QTOF	splash10-0006-9301130000-6513dab55db981e13316	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin D 10V, Negative-QTOF	splash10-0006-0000290000-9d2b0676b30013a1fbb9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin D 20V, Negative-QTOF	splash10-002g-0000490000-9cb4b27f439019701925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin D 40V, Negative-QTOF	splash10-0avr-4290700000-d776335c2e5a4c0a4b5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin D 10V, Negative-QTOF	splash10-0006-0000090000-b2030ea949603d4bbb1a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin D 20V, Negative-QTOF	splash10-0006-0000090000-1ca89be305eb2493fafc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin D 40V, Negative-QTOF	splash10-00b9-1401970000-a626d0c9d55e8f2ea8db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin D 10V, Positive-QTOF	splash10-0002-0000090000-ddaaccfe3aaad7ba51e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin D 20V, Positive-QTOF	splash10-002b-0101290000-87d41a14d180f7fe79ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin D 40V, Positive-QTOF	splash10-056u-9547650000-cc6bb715fa2a33adf23e	2021-09-25	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

FDB012715

KNApSAcK ID

Not Available

Chemspider ID

381234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

431071

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 D (HMDB0034353)

MOL for HMDB0034353 (Physalin D)

3D MOL for HMDB0034353 (Physalin D)

3D SDF for HMDB0034353 (Physalin D)

3D-SDF for HMDB0034353 (Physalin D)

PDB for HMDB0034353 (Physalin D)

3D PDB for HMDB0034353 (Physalin D)

SMILES for HMDB0034353 (Physalin D)

INCHI for HMDB0034353 (Physalin D)

Structure for HMDB0034353 (Physalin D)

3D Structure for HMDB0034353 (Physalin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra