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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:57 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030128

Secondary Accession Numbers

HMDB30128

Metabolite Identification

Common Name

Physalin B

Description

Physalin B 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 small amount of articles have been published on Physalin B.

Structure

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

  Mrv0541 02241214292D          

 37 44  0  0  0  0            999 V2000
   -3.5736   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1446   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0080   -1.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5736    2.2643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7097    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157    1.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 37  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0030128
     RDKit          3D
Physalin B
 67 74  0  0  0  0  0  0  0  0999 V2000
    3.7388    0.9840    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.2332   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2569   -2.1815   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -2.1247   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3226    1.5465   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    2.0676   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    2.1631   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    2.9343    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 67  1  0
M  END

  Mrv0541 02241214292D          

 37 44  0  0  0  0            999 V2000
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 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 32  2  0  0  0  0
 25 26  1  0  0  0  0
 26 37  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030128

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12OC(=O)C3(O)CCC4C(CC=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3

> <INCHI_KEY>
HVTFEHJSUSPQBK-UHFFFAOYSA-N

> <FORMULA>
C28H30O9

> <MOLECULAR_WEIGHT>
510.5324

> <EXACT_MASS>
510.188982558

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.55691182862101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.5849204926666665

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.53007510149464

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.673880869069533

> <JCHEM_PKA_STRONGEST_BASIC>
-4.082489508666034

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
125.70159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
physalin B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030128
     RDKit          3D
Physalin B
 67 74  0  0  0  0  0  0  0  0999 V2000
    3.7388    0.9840    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.2332   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    0.9414   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    1.7253   -2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.6800   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -0.3352   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -1.2773   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -1.1141   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -2.1815   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -2.1247   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -0.8749   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.2816   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.5465   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    2.0676   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    2.1631   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    2.9343    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    2.7714   -1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    3.9688   -2.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.7914   -2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    1.1044   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    2.1164   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095   -0.0541   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -0.3729    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -0.7625    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007   -0.8965    2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -2.1210    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -2.6598    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -2.2155   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.8757   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -0.0870   -0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    0.8041   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100    0.2694    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -0.4226    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -0.5553    2.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -2.2852   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371   -3.4396   -1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -1.2040   -1.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    0.9411    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    0.4881    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    2.0294    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    1.2937   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -0.5059   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -2.3458   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -1.0977    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -3.1625   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -2.1132   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -2.9866   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.9564    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    0.2273   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    1.4130    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    2.3105    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    1.4305   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    3.0628   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    3.8838    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    3.1715   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    2.0188    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    2.0552   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421    0.2594   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026    0.4238    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.2609    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776    0.0754    2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -1.4051    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -1.5852    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -2.8348    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -3.7852    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -2.5918    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    1.0230    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  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  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 26 35  1  0
 35 36  2  0
 35 37  1  0
  8  2  1  0
 29 11  1  0
 12  2  1  0
 31 15  1  0
 31 20  1  0
 37 22  1  0
 32 24  1  0
 33 29  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 32 67  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.671  -1.919   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.671  -3.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.336  -4.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.003  -3.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.003  -1.919   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.336  -1.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.668  -4.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.335  -3.463   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.335  -1.919   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.668  -1.150   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.005  -1.150   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.005   0.386   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.335   1.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.668   0.386   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.325   1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.657   0.386   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.657  -1.150   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.987   1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.987   2.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.657   3.458   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.325   2.691   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.995   4.229   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.325   1.927   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.333   3.458   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.167   3.090   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.777   1.724   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.336   0.394   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.003  -0.376   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.096  -0.705   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.086  -0.059   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.748  -2.241   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.671   4.227   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.325   0.383   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.332  -1.922   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.650   1.927   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.325   4.235   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.269   2.123   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   28                                             
CONECT    6    1    5   27                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   17   30   34                                             
CONECT   12   13   15   26   29                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   12   16   21   30                                             
CONECT   16   15   17   18                                                  
CONECT   17   11   16   31                                                  
CONECT   18   16   19   23   35                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   15   20   25   36                                             
CONECT   22   20   24                                                       
CONECT   23   18   24   33                                                  
CONECT   24   22   23   32                                                  
CONECT   25   21   26                                                       
CONECT   26   12   25   37                                                  
CONECT   27    6                                                            
CONECT   28    5                                                            
CONECT   29   12                                                            
CONECT   30   11   15                                                       
CONECT   31   17                                                            
CONECT   32   24                                                            
CONECT   33   23   34                                                       
CONECT   34   11   33                                                       
CONECT   35   18                                                            
CONECT   36   21                                                            
CONECT   37   26                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   88    0
END

COMPND    HMDB0030128
HETATM    1  C1  UNL     1       3.739   0.984   0.906  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.422   0.233  -0.380  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.174   0.941  -1.444  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.584   1.725  -2.190  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.591   0.680  -1.565  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.176  -0.335  -0.929  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.442  -1.277  -0.051  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.989  -1.114  -0.304  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.257  -2.182  -0.461  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.810  -2.125  -0.726  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.248  -0.875  -0.027  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.929   0.282  -0.657  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.323   1.547  -0.061  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.347   2.068  -1.034  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.085   2.163  -0.472  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.155   2.934   0.656  1.00  0.00           O  
HETATM   17  C15 UNL     1      -1.774   2.771  -1.655  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.582   3.969  -2.072  1.00  0.00           O  
HETATM   19  O4  UNL     1      -2.612   1.791  -2.158  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.024   1.104  -1.030  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.793   2.116  -0.188  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.909  -0.054  -1.194  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.340  -0.373   0.251  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.066  -0.762   1.020  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.501  -0.897   2.489  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.755  -2.121   0.534  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.389  -2.660   0.748  1.00  0.00           C  
HETATM   28  O5  UNL     1      -0.595  -2.216  -0.279  1.00  0.00           O  
HETATM   29  C24 UNL     1      -0.235  -0.876  -0.009  1.00  0.00           C  
HETATM   30  O6  UNL     1      -0.884  -0.087  -0.947  1.00  0.00           O  
HETATM   31  C25 UNL     1      -1.706   0.804  -0.357  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.010   0.269   0.975  1.00  0.00           C  
HETATM   33  C27 UNL     1      -0.709  -0.423   1.325  1.00  0.00           C  
HETATM   34  O7  UNL     1      -0.208  -0.555   2.428  1.00  0.00           O  
HETATM   35  C28 UNL     1      -3.053  -2.285  -0.935  1.00  0.00           C  
HETATM   36  O8  UNL     1      -3.037  -3.440  -1.419  1.00  0.00           O  
HETATM   37  O9  UNL     1      -3.337  -1.204  -1.740  1.00  0.00           O  
HETATM   38  H1  UNL     1       2.903   0.941   1.632  1.00  0.00           H  
HETATM   39  H2  UNL     1       4.602   0.488   1.376  1.00  0.00           H  
HETATM   40  H3  UNL     1       4.075   2.029   0.697  1.00  0.00           H  
HETATM   41  H4  UNL     1       6.246   1.294  -2.177  1.00  0.00           H  
HETATM   42  H5  UNL     1       7.242  -0.506  -1.039  1.00  0.00           H  
HETATM   43  H6  UNL     1       5.762  -2.346  -0.281  1.00  0.00           H  
HETATM   44  H7  UNL     1       5.730  -1.098   1.018  1.00  0.00           H  
HETATM   45  H8  UNL     1       3.776  -3.162  -0.385  1.00  0.00           H  
HETATM   46  H9  UNL     1       1.583  -2.113  -1.797  1.00  0.00           H  
HETATM   47  H10 UNL     1       1.315  -2.987  -0.197  1.00  0.00           H  
HETATM   48  H11 UNL     1       1.657  -0.956   1.026  1.00  0.00           H  
HETATM   49  H12 UNL     1       1.807   0.227  -1.746  1.00  0.00           H  
HETATM   50  H13 UNL     1       0.871   1.413   0.919  1.00  0.00           H  
HETATM   51  H14 UNL     1       2.147   2.310   0.111  1.00  0.00           H  
HETATM   52  H15 UNL     1       0.234   1.430  -1.957  1.00  0.00           H  
HETATM   53  H16 UNL     1       0.663   3.063  -1.412  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.392   3.884   0.480  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.493   3.172  -0.447  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.654   2.019   0.878  1.00  0.00           H  
HETATM   57  H20 UNL     1      -4.862   2.055  -0.501  1.00  0.00           H  
HETATM   58  H21 UNL     1      -4.842   0.259  -1.702  1.00  0.00           H  
HETATM   59  H22 UNL     1      -4.903   0.424   0.720  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.987  -1.261   0.182  1.00  0.00           H  
HETATM   61  H24 UNL     1      -3.678   0.075   2.946  1.00  0.00           H  
HETATM   62  H25 UNL     1      -2.645  -1.405   2.990  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.355  -1.585   2.524  1.00  0.00           H  
HETATM   64  H27 UNL     1      -3.475  -2.835   1.035  1.00  0.00           H  
HETATM   65  H28 UNL     1      -1.477  -3.785   0.568  1.00  0.00           H  
HETATM   66  H29 UNL     1      -0.986  -2.592   1.754  1.00  0.00           H  
HETATM   67  H30 UNL     1      -2.137   1.023   1.788  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    8   12
CONECT    3    4    4    5
CONECT    5    6    6   41
CONECT    6    7   42
CONECT    7    8   43   44
CONECT    8    9    9
CONECT    9   10   45
CONECT   10   11   46   47
CONECT   11   12   29   48
CONECT   12   13   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   17   31
CONECT   16   54
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   22   31
CONECT   21   55   56   57
CONECT   22   23   37   58
CONECT   23   24   59   60
CONECT   24   25   26   32
CONECT   25   61   62   63
CONECT   26   27   35   64
CONECT   27   28   65   66
CONECT   28   29
CONECT   29   30   33
CONECT   30   31
CONECT   31   32
CONECT   32   33   67
CONECT   33   34   34
CONECT   35   36   36   37
END

HMDB0030128
     RDKit          3D
Physalin B
 67 74  0  0  0  0  0  0  0  0999 V2000
    3.7388    0.9840    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222    0.2332   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    0.9414   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    1.7253   -2.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    0.6800   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1761   -0.3352   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -1.2773   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -1.1141   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -2.1815   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -2.1247   -0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484   -0.8749   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.2816   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.5465   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    2.0676   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    2.1631   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    2.9343    0.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    2.7714   -1.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    3.9688   -2.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    1.7914   -2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    1.1044   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    2.1164   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095   -0.0541   -1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3398   -0.3729    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -0.7625    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007   -0.8965    2.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549   -2.1210    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -2.6598    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -2.2155   -0.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2347   -0.8757   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -0.0870   -0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    0.8041   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100    0.2694    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -0.4226    1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -0.5553    2.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529   -2.2852   -0.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371   -3.4396   -1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373   -1.2040   -1.7400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    0.9411    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021    0.4881    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    2.0294    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2461    1.2937   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -0.5059   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616   -2.3458   -0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -1.0977    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -3.1625   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5829   -2.1132   -1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3148   -2.9866   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.9564    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    0.2273   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    1.4130    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    2.3105    0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    1.4305   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    3.0628   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3922    3.8838    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4931    3.1715   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535    2.0188    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    2.0552   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421    0.2594   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9026    0.4238    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873   -1.2609    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776    0.0754    2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -1.4051    2.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -1.5852    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -2.8348    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -3.7852    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -2.5918    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375    1.0230    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  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  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 26 35  1  0
 35 36  2  0
 35 37  1  0
  8  2  1  0
 29 11  1  0
 12  2  1  0
 31 15  1  0
 31 20  1  0
 37 22  1  0
 32 24  1  0
 33 29  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 16 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 27 66  1  0
 32 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Physalin b	MeSH

Chemical Formula

C₂₈H₃₀O₉

Average Molecular Weight

510.5324

Monoisotopic Molecular Weight

510.188982558

IUPAC Name

5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacosa-11,14-diene-4,10,22,29-tetrone

Traditional Name

physalin B

CAS Registry Number

23133-56-4

SMILES

CC12OC(=O)C3(O)CCC4C(CC=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5

InChI Identifier

InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3

InChI Key

HVTFEHJSUSPQBK-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
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030128)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0030128)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030128)

Source

Endogenous

Endogenous (HMDB: HMDB0030128)

Plant

Plant (HMDB: HMDB0030128)

Animal

Animal (HMDB: HMDB0030128)

Exogenous

Food

Food (HMDB: HMDB0030128)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030128)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030128)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030128)

Lipid metabolism pathway (HMDB: HMDB0030128)

Cellular process

Cell signaling (HMDB: HMDB0030128)

Biochemical process

Lipid transport (HMDB: HMDB0030128)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030128)

Molecular messenger

Signaling molecule (HMDB: HMDB0030128)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030128)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	271 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.52 g/L	ALOGPS
logP	2.19	ALOGPS
logP	2.58	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.67	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	125.7 m³·mol⁻¹	ChemAxon
Polarizability	51.56 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]+	213.573	31661259
DarkChem	[M-H]-	208.492	31661259
DeepCCS	[M-2H]-	246.354	30932474
DeepCCS	[M+Na]+	221.815	30932474
AllCCS	[M+H]+	213.9	32859911
AllCCS	[M+H-H2O]+	212.2	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	215.9	32859911
AllCCS	[M-H]-	218.0	32859911
AllCCS	[M+Na-2H]-	219.0	32859911
AllCCS	[M+HCOO]-	220.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physalin B	CC12OC(=O)C3(O)CCC4C(CC=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4432.8	Standard polar	33892256
Physalin B	CC12OC(=O)C3(O)CCC4C(CC=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	3548.2	Standard non polar	33892256
Physalin B	CC12OC(=O)C3(O)CCC4C(CC=C5CC=CC(=O)C45C)C45OC13C(C4=O)C1(C)CC2OC(=O)C1CO5	4333.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physalin B,1TMS,isomer #1	CC12C(=O)C=CCC1=CCC1C2CCC2(O[Si](C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4140.5	Semi standard non polar	33892256
Physalin B,1TMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O)(CCC1C4CC=C2CC=CC(=O)C21C)C(=O)OC35C	3983.6	Semi standard non polar	33892256
Physalin B,2TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC=C2CC=CC(=O)C21C)C(=O)OC35C	3988.0	Semi standard non polar	33892256
Physalin B,2TMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)(CCC1C4CC=C2CC=CC(=O)C21C)C(=O)OC35C	3851.2	Standard non polar	33892256
Physalin B,1TBDMS,isomer #1	CC12C(=O)C=CCC1=CCC1C2CCC2(O[Si](C)(C)C(C)(C)C)C(=O)OC3(C)C4CC5(C)C(COC16OC23C5C6=O)C(=O)O4	4384.8	Semi standard non polar	33892256
Physalin B,1TBDMS,isomer #2	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O)(CCC1C4CC=C2CC=CC(=O)C21C)C(=O)OC35C	4220.4	Semi standard non polar	33892256
Physalin B,2TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC=C2CC=CC(=O)C21C)C(=O)OC35C	4447.8	Semi standard non polar	33892256
Physalin B,2TBDMS,isomer #1	CC12CC3OC(=O)C1COC14OC5(C2=C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)(CCC1C4CC=C2CC=CC(=O)C21C)C(=O)OC35C	4266.5	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0900100000-bfb22d3cf5da4499f5ff	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physalin B GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2900020000-3b40f98f9d95e0cfd6af	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 B 10V, Positive-QTOF	splash10-03di-0000690000-f71d65eaa4f1f4d1bfaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin B 20V, Positive-QTOF	splash10-01ox-0101920000-ef67507e7370e160a6f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin B 40V, Positive-QTOF	splash10-0a4l-6900400000-ae3049f456e9ade9447f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin B 10V, Negative-QTOF	splash10-0a4i-0000490000-581f98f87923cdf78c87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin B 20V, Negative-QTOF	splash10-0aor-0000940000-418419db66104f9086cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin B 40V, Negative-QTOF	splash10-00ds-0900600000-b4da6968650a71a64f91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin B 10V, Positive-QTOF	splash10-03di-0000090000-1aa2dce78661b19c596b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin B 20V, Positive-QTOF	splash10-08fu-0501950000-9bf111273ba378099e6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin B 40V, Positive-QTOF	splash10-052o-1901600000-f46f5bbe1d2b8bd87d32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin B 10V, Negative-QTOF	splash10-0a4i-0000090000-fba8e660fda6f9e81f56	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin B 20V, Negative-QTOF	splash10-0a4i-0000390000-8dcb2aa9b687f217bf50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physalin B 40V, Negative-QTOF	splash10-0563-0202910000-d4ef665c1709db912be6	2021-09-22	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

FDB001932

KNApSAcK ID

C00039999

Chemspider ID

381172

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

431000

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 B (HMDB0030128)

MOL for HMDB0030128 (Physalin B)

3D MOL for HMDB0030128 (Physalin B)

3D SDF for HMDB0030128 (Physalin B)

3D-SDF for HMDB0030128 (Physalin B)

PDB for HMDB0030128 (Physalin B)

3D PDB for HMDB0030128 (Physalin B)

SMILES for HMDB0030128 (Physalin B)

INCHI for HMDB0030128 (Physalin B)

Structure for HMDB0030128 (Physalin B)

3D Structure for HMDB0030128 (Physalin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra