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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:14:35 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040671

Secondary Accession Numbers

HMDB40671

Metabolite Identification

Common Name

Physapruin B

Description

Physapruin B belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Based on a literature review a small amount of articles have been published on Physapruin B.

Structure

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


  Mrv0541 02241210062D          

 43 47  0  0  0  0            999 V2000
    0.7666    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    4.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    2.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    2.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5909   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -0.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -0.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472   -2.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    2.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019   -4.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7308   -3.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 37  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 41  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END

HMDB0040671
     RDKit          3D
Physapruin B
 93 97  0  0  0  0  0  0  0  0999 V2000
   -7.3746   -2.3756   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595   -3.1099   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971   -2.1788   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -0.9594   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -0.0608   -1.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045    0.6797   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751    1.4278    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6214    1.9881   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    2.3358   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968    2.1790   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    2.3186   -2.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    1.8281   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    3.0853    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.4053   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    2.3505   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    1.7723   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.5434   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    0.9640   -2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -0.4602   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -1.3779   -1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -1.2455    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -1.4521    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -0.0787   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.6603    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.1899   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -1.2054   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    1.0731   -1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.6535   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -0.7060   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0102    0.2620    3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    0.2476    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1351   -1.1258    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228   -2.0295    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0091    1.0833    5.4553 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
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M  END


  Mrv0541 02241210062D          

 43 47  0  0  0  0            999 V2000
    0.7666    0.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    4.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622    2.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8758    3.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5909    2.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0040671

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O9/c1-8-9-17-41-33-13-10-11-25(36)30(33,6)23-12-14-29(5)32(39,24(23)19-27(33)42-22(4)35)15-16-34(29,40)31(7,38)26-18-20(2)21(3)28(37)43-26/h10-11,23-24,26-27,38-40H,8-9,12-19H2,1-7H3

> <INCHI_KEY>
BUTLOLBCWDNVGA-UHFFFAOYSA-N

> <FORMULA>
C34H50O9

> <MOLECULAR_WEIGHT>
602.7554

> <EXACT_MASS>
602.345483198

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
65.50971386100834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-butoxy-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-8-yl acetate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.940058129333331

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.764271554777551

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.710649735107928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.201025004575123

> <JCHEM_POLAR_SURFACE_AREA>
139.59000000000003

> <JCHEM_REFRACTIVITY>
159.69819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-butoxy-14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040671
     RDKit          3D
Physapruin B
 93 97  0  0  0  0  0  0  0  0999 V2000
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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       1.431   0.069   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.214   1.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.431   2.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.036   8.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.036   6.920   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.701   6.150   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.701   4.610   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.036   3.840   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.703   6.920   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.368   6.150   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.368   4.610   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.703   3.840   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.035   3.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.035   2.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.367   2.854   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.701   2.084   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.701   0.544   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.033  -0.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.033   1.314   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.368   2.084   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.368   0.544   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.703  -0.226   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.703  -1.766   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.368  -2.536   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.033  -1.766   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.033  -3.306   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.127  -0.988   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.035   0.544   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.367  -0.226   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.367  -1.766   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.701  -2.536   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.701  -4.076   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.431   4.107   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.355   5.195   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.096   4.107   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.984   2.567   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.122  -4.394   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.724  -5.883   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.815  -6.971   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.417  -8.460   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.367  -4.846   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.364  -6.386   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.035  -4.073   0.000  0.00  0.00           C+0
CONECT    1    2   28                                                       
CONECT    2    1    3                                                       
CONECT    3    2   14   33   36                                             
CONECT    4    5                                                            
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7   11                                                       
CONECT    9   10                                                            
CONECT   10    5    9   11                                                  
CONECT   11    8   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    3   13   15   28                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19   21   25                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   18   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   18   24   26   31                                             
CONECT   26   25   37                                                       
CONECT   27   28                                                            
CONECT   28    1   14   27   29                                             
CONECT   29   17   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   25   30   32                                                  
CONECT   32   31   41                                                       
CONECT   33    3    7   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    3                                                            
CONECT   37   26   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   32   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0040671
HETATM    1  C1  UNL     1      -7.375  -2.376  -0.652  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.060  -3.110  -0.777  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.897  -2.179  -0.330  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.887  -0.959  -1.218  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.955  -0.061  -1.053  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.604   0.680  -0.022  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.875   1.428   0.448  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.621   1.988  -0.701  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.942   2.336  -1.791  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.497   2.179  -1.878  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.861   2.319  -2.931  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.730   1.828  -0.620  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.835   3.085   0.208  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.339   1.405  -0.925  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.289   2.350  -0.414  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.023   1.772  -0.099  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.428   0.543  -0.902  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.584   0.964  -2.310  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.341  -0.460  -0.657  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.381  -1.378  -1.734  1.00  0.00           O  
HETATM   21  C18 UNL     1       0.793  -1.246   0.557  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.255  -1.452   0.217  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.626  -0.079  -0.281  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.959   0.660   0.885  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.879  -0.190  -1.061  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.929  -1.205  -2.140  1.00  0.00           C  
HETATM   27  O5  UNL     1       4.401   1.073  -1.434  1.00  0.00           O  
HETATM   28  C23 UNL     1       4.964  -0.654  -0.059  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.294  -0.706  -0.763  1.00  0.00           C  
HETATM   30  C25 UNL     1       7.362  -1.003   0.204  1.00  0.00           C  
HETATM   31  C26 UNL     1       8.606  -1.693  -0.278  1.00  0.00           C  
HETATM   32  C27 UNL     1       7.311  -0.703   1.491  1.00  0.00           C  
HETATM   33  C28 UNL     1       8.433  -1.041   2.386  1.00  0.00           C  
HETATM   34  C29 UNL     1       6.088  -0.036   1.939  1.00  0.00           C  
HETATM   35  O6  UNL     1       6.010   0.262   3.156  1.00  0.00           O  
HETATM   36  O7  UNL     1       5.063   0.248   1.031  1.00  0.00           O  
HETATM   37  C30 UNL     1      -1.009   0.038  -0.394  1.00  0.00           C  
HETATM   38  C31 UNL     1      -1.436  -0.017   1.077  1.00  0.00           C  
HETATM   39  C32 UNL     1      -2.947   0.126   1.176  1.00  0.00           C  
HETATM   40  O8  UNL     1      -3.247   1.009   2.274  1.00  0.00           O  
HETATM   41  C33 UNL     1      -3.975   0.594   3.376  1.00  0.00           C  
HETATM   42  C34 UNL     1      -4.252   1.553   4.477  1.00  0.00           C  
HETATM   43  O9  UNL     1      -4.397  -0.590   3.440  1.00  0.00           O  
HETATM   44  H1  UNL     1      -7.639  -1.926  -1.644  1.00  0.00           H  
HETATM   45  H2  UNL     1      -7.274  -1.541   0.056  1.00  0.00           H  
HETATM   46  H3  UNL     1      -8.193  -3.027  -0.289  1.00  0.00           H  
HETATM   47  H4  UNL     1      -5.882  -3.421  -1.810  1.00  0.00           H  
HETATM   48  H5  UNL     1      -6.040  -3.953  -0.060  1.00  0.00           H  
HETATM   49  H6  UNL     1      -5.182  -1.959   0.724  1.00  0.00           H  
HETATM   50  H7  UNL     1      -3.976  -2.740  -0.443  1.00  0.00           H  
HETATM   51  H8  UNL     1      -4.739  -1.414  -2.266  1.00  0.00           H  
HETATM   52  H9  UNL     1      -5.945  -0.564  -1.332  1.00  0.00           H  
HETATM   53  H10 UNL     1      -4.679   2.112   1.267  1.00  0.00           H  
HETATM   54  H11 UNL     1      -5.575   0.652   0.888  1.00  0.00           H  
HETATM   55  H12 UNL     1      -6.681   2.132  -0.710  1.00  0.00           H  
HETATM   56  H13 UNL     1      -5.436   2.751  -2.661  1.00  0.00           H  
HETATM   57  H14 UNL     1      -3.866   3.522   0.082  1.00  0.00           H  
HETATM   58  H15 UNL     1      -2.611   2.982   1.260  1.00  0.00           H  
HETATM   59  H16 UNL     1      -2.196   3.839  -0.316  1.00  0.00           H  
HETATM   60  H17 UNL     1      -1.260   1.338  -2.031  1.00  0.00           H  
HETATM   61  H18 UNL     1      -0.219   3.192  -1.137  1.00  0.00           H  
HETATM   62  H19 UNL     1      -0.667   2.825   0.543  1.00  0.00           H  
HETATM   63  H20 UNL     1       1.815   2.544  -0.334  1.00  0.00           H  
HETATM   64  H21 UNL     1       1.192   1.548   0.993  1.00  0.00           H  
HETATM   65  H22 UNL     1       0.839   0.527  -3.008  1.00  0.00           H  
HETATM   66  H23 UNL     1       1.425   2.059  -2.395  1.00  0.00           H  
HETATM   67  H24 UNL     1       2.557   0.770  -2.794  1.00  0.00           H  
HETATM   68  H25 UNL     1      -0.462  -1.263  -2.238  1.00  0.00           H  
HETATM   69  H26 UNL     1       0.325  -2.220   0.657  1.00  0.00           H  
HETATM   70  H27 UNL     1       0.794  -0.626   1.478  1.00  0.00           H  
HETATM   71  H28 UNL     1       2.859  -1.685   1.110  1.00  0.00           H  
HETATM   72  H29 UNL     1       2.330  -2.243  -0.514  1.00  0.00           H  
HETATM   73  H30 UNL     1       2.624   0.248   1.695  1.00  0.00           H  
HETATM   74  H31 UNL     1       4.452  -2.162  -1.840  1.00  0.00           H  
HETATM   75  H32 UNL     1       4.551  -0.803  -2.986  1.00  0.00           H  
HETATM   76  H33 UNL     1       2.979  -1.553  -2.564  1.00  0.00           H  
HETATM   77  H34 UNL     1       4.891   0.956  -2.286  1.00  0.00           H  
HETATM   78  H35 UNL     1       4.697  -1.667   0.264  1.00  0.00           H  
HETATM   79  H36 UNL     1       6.476   0.319  -1.178  1.00  0.00           H  
HETATM   80  H37 UNL     1       6.337  -1.475  -1.547  1.00  0.00           H  
HETATM   81  H38 UNL     1       9.508  -1.085   0.014  1.00  0.00           H  
HETATM   82  H39 UNL     1       8.608  -1.727  -1.386  1.00  0.00           H  
HETATM   83  H40 UNL     1       8.677  -2.729   0.087  1.00  0.00           H  
HETATM   84  H41 UNL     1       9.268  -0.313   2.241  1.00  0.00           H  
HETATM   85  H42 UNL     1       8.135  -1.126   3.444  1.00  0.00           H  
HETATM   86  H43 UNL     1       8.823  -2.029   2.071  1.00  0.00           H  
HETATM   87  H44 UNL     1      -1.722  -0.674  -0.911  1.00  0.00           H  
HETATM   88  H45 UNL     1      -0.985   0.788   1.657  1.00  0.00           H  
HETATM   89  H46 UNL     1      -1.199  -1.036   1.445  1.00  0.00           H  
HETATM   90  H47 UNL     1      -3.418  -0.825   1.474  1.00  0.00           H  
HETATM   91  H48 UNL     1      -5.338   1.813   4.538  1.00  0.00           H  
HETATM   92  H49 UNL     1      -3.669   2.483   4.318  1.00  0.00           H  
HETATM   93  H50 UNL     1      -4.009   1.083   5.455  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6
CONECT    6    7   12   39
CONECT    7    8   53   54
CONECT    8    9    9   55
CONECT    9   10   56
CONECT   10   11   11   12
CONECT   12   13   14
CONECT   13   57   58   59
CONECT   14   15   37   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   19   23
CONECT   18   65   66   67
CONECT   19   20   21   37
CONECT   20   68
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   25
CONECT   24   73
CONECT   25   26   27   28
CONECT   26   74   75   76
CONECT   27   77
CONECT   28   29   36   78
CONECT   29   30   79   80
CONECT   30   31   32   32
CONECT   31   81   82   83
CONECT   32   33   34
CONECT   33   84   85   86
CONECT   34   35   35   36
CONECT   37   38   87
CONECT   38   39   88   89
CONECT   39   40   90
CONECT   40   41
CONECT   41   42   43   43
CONECT   42   91   92   93
END

HMDB0040671
     RDKit          3D
Physapruin B
 93 97  0  0  0  0  0  0  0  0999 V2000
   -7.3746   -2.3756   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0595   -3.1099   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971   -2.1788   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -0.9594   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -0.0608   -1.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045    0.6797   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751    1.4278    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6214    1.9881   -0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    2.3358   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968    2.1790   -1.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    2.3186   -2.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    1.8281   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352    3.0853    0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.4053   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    2.3505   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228    1.7723   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    0.5434   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    0.9640   -2.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -0.4602   -0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -1.3779   -1.7344 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -1.2455    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547   -1.4521    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -0.0787   -0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    0.6603    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.1899   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -1.2054   -2.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4012    1.0731   -1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -0.6535   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936   -0.7060   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3616   -1.0028    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6058   -1.6926   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -0.7033    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4334   -1.0406    2.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -0.0358    1.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    0.2620    3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    0.2476    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094    0.0376   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365   -0.0174    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466    0.1256    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    1.0086    2.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9746    0.5943    3.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519    1.5531    4.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -0.5896    3.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6388   -1.9256   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2741   -1.5410    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934   -3.0267   -0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -3.4213   -1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0395   -3.9533   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -1.9591    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -2.7401   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -1.4141   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446   -0.5643   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    2.1124    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749    0.6523    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6811    2.1321   -0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    2.7513   -2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662    3.5217    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    2.9819    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    3.8391   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600    1.3381   -2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    3.1919   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    2.8248    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    2.5438   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    1.5479    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    0.5271   -3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    2.0593   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    0.7695   -2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -1.2627   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -2.2196    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.6264    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -1.6846    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -2.2434   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    0.2482    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525   -2.1622   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -0.8030   -2.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -1.5533   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914    0.9556   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -1.6670    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.3192   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3374   -1.4747   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082   -1.0852    0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6084   -1.7272   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773   -2.7287    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2677   -0.3127    2.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -1.1258    3.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8228   -2.0295    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -0.6745   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849    0.7876    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -1.0358    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -0.8251    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    1.8127    4.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    2.4827    4.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    1.0833    5.4553 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
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 37 14  1  0
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 23 17  1  0
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  1 44  1  0
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 42 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5a,6-Dihydro-3,8-dihydroxy-1,10-dimethoxy-5,5-dimethyl-5H,7H-benzofuro[3,4-BC]xanthen-7-one	HMDB
7-Butoxy-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-8-yl acetic acid	HMDB

Chemical Formula

C₃₄H₅₀O₉

Average Molecular Weight

602.7554

Monoisotopic Molecular Weight

602.345483198

IUPAC Name

7-butoxy-14-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-8-yl acetate

Traditional Name

7-butoxy-14-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-11,14-dihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-8-yl acetate

CAS Registry Number

Not Available

SMILES

CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O

InChI Identifier

InChI=1S/C34H50O9/c1-8-9-17-41-33-13-10-11-25(36)30(33,6)23-12-14-29(5)32(39,24(23)19-27(33)42-22(4)35)15-16-34(29,40)31(7,38)26-18-20(2)21(3)28(37)43-26/h10-11,23-24,26-27,38-40H,8-9,12-19H2,1-7H3

InChI Key

BUTLOLBCWDNVGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
20-hydroxysteroid
Steroid ester
14-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
17-hydroxysteroid
Dihydropyranone
Cyclohexenone
Dicarboxylic acid or derivatives
Pyran
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Carboxylic acid ester
Ketone
Lactone
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040671)
Cell membrane (HMDB: HMDB0040671)

Biofluid or Excreta

Urine (HMDB: HMDB0040671)

Tissue substructure

Hepatic tissue (HMDB: HMDB0040671)

Cellular substructure

Extracellular (HMDB: HMDB0040671)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040671)

Source

Endogenous

Endogenous (HMDB: HMDB0040671)

Plant

Plant (HMDB: HMDB0040671)

Animal

Animal (HMDB: HMDB0040671)

Exogenous

Food

Food (HMDB: HMDB0040671)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040671)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040671)

Cellular process

Cell signaling (HMDB: HMDB0040671)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040671)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040671)

Nutrient

Nutrient (HMDB: HMDB0040671)

Molecular messenger

Signaling molecule (HMDB: HMDB0040671)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040671)

Emulsifier (HMDB: HMDB0040671)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.016 g/L	ALOGPS
logP	2.97	ALOGPS
logP	3.94	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.7 m³·mol⁻¹	ChemAxon
Polarizability	65.51 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.734	31661259
DarkChem	[M-H]-	229.328	31661259
DeepCCS	[M-2H]-	265.732	30932474
DeepCCS	[M+Na]+	240.56	30932474
AllCCS	[M+H]+	234.4	32859911
AllCCS	[M+H-H2O]+	233.3	32859911
AllCCS	[M+NH4]+	235.3	32859911
AllCCS	[M+Na]+	235.6	32859911
AllCCS	[M-H]-	230.7	32859911
AllCCS	[M+Na-2H]-	234.4	32859911
AllCCS	[M+HCOO]-	238.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Physapruin B	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4551.4	Standard polar	33892256
Physapruin B	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4002.2	Standard non polar	33892256
Physapruin B	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4384.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Physapruin B,1TMS,isomer #1	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O[Si](C)(C)C)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4512.3	Semi standard non polar	33892256
Physapruin B,1TMS,isomer #2	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O[Si](C)(C)C)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4535.4	Semi standard non polar	33892256
Physapruin B,1TMS,isomer #3	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O[Si](C)(C)C)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4526.8	Semi standard non polar	33892256
Physapruin B,2TMS,isomer #1	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O[Si](C)(C)C)(CCC3(O[Si](C)(C)C)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4448.2	Semi standard non polar	33892256
Physapruin B,2TMS,isomer #2	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O[Si](C)(C)C)(CCC3(O)C(C)(O[Si](C)(C)C)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4437.6	Semi standard non polar	33892256
Physapruin B,2TMS,isomer #3	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4468.0	Semi standard non polar	33892256
Physapruin B,3TMS,isomer #1	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O[Si](C)(C)C)(CCC3(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4386.6	Semi standard non polar	33892256
Physapruin B,1TBDMS,isomer #1	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O[Si](C)(C)C(C)(C)C)(CCC3(O)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4747.7	Semi standard non polar	33892256
Physapruin B,1TBDMS,isomer #2	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O[Si](C)(C)C(C)(C)C)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4761.6	Semi standard non polar	33892256
Physapruin B,1TBDMS,isomer #3	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O)C(C)(O[Si](C)(C)C(C)(C)C)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4759.3	Semi standard non polar	33892256
Physapruin B,2TBDMS,isomer #1	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O[Si](C)(C)C(C)(C)C)(CCC3(O[Si](C)(C)C(C)(C)C)C(C)(O)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4910.2	Semi standard non polar	33892256
Physapruin B,2TBDMS,isomer #2	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O[Si](C)(C)C(C)(C)C)(CCC3(O)C(C)(O[Si](C)(C)C(C)(C)C)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4914.3	Semi standard non polar	33892256
Physapruin B,2TBDMS,isomer #3	CCCCOC12CC=CC(=O)C1(C)C1CCC3(C)C(O)(CCC3(O[Si](C)(C)C(C)(C)C)C(C)(O[Si](C)(C)C(C)(C)C)C3CC(C)=C(C)C(=O)O3)C1CC2OC(C)=O	4941.0	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 - Physapruin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fai-5464970000-b16e08a952e8d769b6b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (1 TMS) - 70eV, Positive	splash10-0pdi-8406398000-d3b9c44ccaa3001a0821	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Physapruin B GC-MS ("Physapruin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Physapruin B 10V, Positive-QTOF	splash10-0f79-1000192000-2285b8961306b7c92f4b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physapruin B 20V, Positive-QTOF	splash10-0ar3-7101290000-5388183c54f31674b1c4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physapruin B 40V, Positive-QTOF	splash10-0a4i-9001110000-891422cce6048117621e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physapruin B 10V, Negative-QTOF	splash10-0pb9-2000294000-4d71b7184c238de7cd05	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physapruin B 20V, Negative-QTOF	splash10-014i-3902350000-48a4edf8aac616b85b74	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physapruin B 40V, Negative-QTOF	splash10-07vi-9500230000-142f7bac9d671171fdec	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physapruin B 10V, Positive-QTOF	splash10-0udr-0000495000-1ec917488206c22fc49c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physapruin B 20V, Positive-QTOF	splash10-00wa-5200972000-57e72900d970fbff5a8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physapruin B 40V, Positive-QTOF	splash10-00or-3645921000-9d10f50e457963964c51	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physapruin B 10V, Negative-QTOF	splash10-0udi-1000129000-d54b9cec388b8bb64f15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physapruin B 20V, Negative-QTOF	splash10-0pvi-4001913000-5d863561c84c82818cf0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Physapruin B 40V, Negative-QTOF	splash10-05mo-9000210000-b78d8e29894eb55e9e7c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020468

KNApSAcK ID

C00013479

Chemspider ID

24844321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258662

PDB ID

Not Available

ChEBI ID

169045

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 Physapruin B (HMDB0040671)

MOL for HMDB0040671 (Physapruin B)

3D MOL for HMDB0040671 (Physapruin B)

3D SDF for HMDB0040671 (Physapruin B)

3D-SDF for HMDB0040671 (Physapruin B)

PDB for HMDB0040671 (Physapruin B)

3D PDB for HMDB0040671 (Physapruin B)

SMILES for HMDB0040671 (Physapruin B)

INCHI for HMDB0040671 (Physapruin B)

Structure for HMDB0040671 (Physapruin B)

3D Structure for HMDB0040671 (Physapruin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra