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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:21:11 UTC

Update Date

2022-03-07 02:54:29 UTC

HMDB ID

HMDB0035374

Secondary Accession Numbers

HMDB35374

Metabolite Identification

Common Name

Oxepahyperforin

Description

Oxepahyperforin belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Based on a literature review very few articles have been published on Oxepahyperforin.

Structure

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


  Mrv0541 02241216192D          

 40 42  0  0  0  0            999 V2000
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M  END

HMDB0035374
     RDKit          3D
Oxepahyperforin
 92 94  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241216192D          

 40 42  0  0  0  0            999 V2000
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    2.4996    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    0.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -0.9201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -3.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2139   -4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -3.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  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
 23 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035374

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)C12C(=O)C3(CC=C(C)C)OC1(O)C(CC=C(C)C)(CC(CC=C(C)C)C2(C)CCC=C(C)C)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3

> <INCHI_KEY>
IFUPNXPBDBNEAO-UHFFFAOYSA-N

> <FORMULA>
C35H52O5

> <MOLECULAR_WEIGHT>
552.7844

> <EXACT_MASS>
552.381474774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
64.48641520453278

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.0³,⁸]decane-2,10-dione

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
9.63650857

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.9643759160283

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.759004273296263

> <JCHEM_PKA_STRONGEST_BASIC>
-4.503798864284426

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
164.63300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.0³,⁸]decane-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035374
     RDKit          3D
Oxepahyperforin
 92 94  0  0  0  0  0  0  0  0999 V2000
    6.2798   -1.7219    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.9717    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    0.3702    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -1.5353    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -0.8251    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -0.7030   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -0.0238   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -0.0780   -2.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    1.4016   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    2.2627   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    3.6791   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    4.6824   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    6.0865   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    4.3400   -2.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    2.0275   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    1.3349    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    2.1662    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    1.4848    2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.1789    3.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.4646    4.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    1.5411    4.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    1.2374   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.0581   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -0.2504   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -0.7303   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -2.1751   -1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -2.6923   -2.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -4.1923   -3.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -1.8952   -4.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.7159    0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2068   -0.7183   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449   -2.1823   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2823   -3.2235    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -4.5965   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -3.3721    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -0.4053   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5944    1.1513    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    0.6740    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    0.3542    3.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -2.5275    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    0.1905    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -1.2938    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -0.0653   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -1.6672   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.0679   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.7177   -2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -1.0660   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    1.4652    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    2.2767   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    1.9501   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    3.9332    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    6.6381   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    6.0808   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    6.5729   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    5.2805   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    3.7136   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    3.8894   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    3.0892   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    2.1365   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    3.0678    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    2.5926    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.2014    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -0.4020    4.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573    1.1654    4.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    0.1095    3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    2.4500    4.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    1.7904    5.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.6737    4.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -0.5101   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.2161   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530   -2.8272   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -4.6847   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -4.5201   -4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -4.5645   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -2.5270   -5.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -1.0189   -4.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -1.4715   -4.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.5031    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -3.2414    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -4.4626   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -4.8398   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3468   -3.4267    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -2.7394    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
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 33 34  1  0
 34 35  2  0
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 36 37  1  0
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 33  7  1  0
 31 16  1  0
 39 24  1  0
  1 41  1  0
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 32 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  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      -0.665   2.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.668  -0.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.999   2.134   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.668   2.902   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.665   0.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.665  -2.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.668  -2.902   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.999  -2.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.999   0.592   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.668   1.363   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.335   2.902   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.999   2.902   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.668   4.441   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.999   5.212   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.999   6.751   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.335   7.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.668   7.522   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.335  -0.178   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.666   0.592   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.999  -0.178   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.999  -0.178   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.332   0.592   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.666  -0.178   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.999   0.592   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.666  -1.718   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.666   2.134   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.335  -1.718   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.668  -1.718   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.999  -3.673   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.335  -2.902   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.335  -4.441   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.666  -5.209   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.666  -6.751   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.999  -7.522   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.335  -7.522   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.668  -4.441   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.665  -5.209   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.665  -6.751   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.999  -7.522   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.668  -7.522   0.000  0.00  0.00           C+0
CONECT    1    4    5   12                                                  
CONECT    2    5    9   10   28                                             
CONECT    3    4    9   11                                                  
CONECT    4    1    3   10   13                                             
CONECT    5    1    2    6   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9   29   30                                             
CONECT    9    2    3    8   18                                             
CONECT   10    2    4                                                       
CONECT   11    3                                                            
CONECT   12    1                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    9   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19                                                            
CONECT   21    5   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19                                                            
CONECT   27   18                                                            
CONECT   28    2                                                            
CONECT   29    8                                                            
CONECT   30    8   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    7   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0035374
HETATM    1  C1  UNL     1       6.280  -1.722   1.927  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.002  -0.972   1.843  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.929   0.370   2.432  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.966  -1.535   1.239  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.623  -0.825   1.115  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.348  -0.703  -0.317  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.092  -0.024  -0.785  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.284  -0.078  -2.338  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.114   1.402  -0.398  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.054   2.263  -1.193  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.004   3.679  -0.728  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.662   4.682  -1.544  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.613   6.086  -1.082  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.329   4.340  -2.951  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.234   2.027  -0.471  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.295   1.335   0.328  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.702   2.166   1.523  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.739   1.485   2.289  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.721   1.179   3.557  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.914   0.465   4.147  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.563   1.541   4.406  1.00  0.00           C  
HETATM   22  C22 UNL     1      -2.573   1.237  -0.481  1.00  0.00           C  
HETATM   23  O1  UNL     1      -3.369   2.058  -0.789  1.00  0.00           O  
HETATM   24  C23 UNL     1      -2.526  -0.250  -0.782  1.00  0.00           C  
HETATM   25  C24 UNL     1      -3.745  -0.730  -1.421  1.00  0.00           C  
HETATM   26  C25 UNL     1      -3.700  -2.175  -1.701  1.00  0.00           C  
HETATM   27  C26 UNL     1      -3.824  -2.692  -2.905  1.00  0.00           C  
HETATM   28  C27 UNL     1      -3.757  -4.192  -3.045  1.00  0.00           C  
HETATM   29  C28 UNL     1      -4.030  -1.895  -4.121  1.00  0.00           C  
HETATM   30  O2  UNL     1      -2.212  -0.716   0.474  1.00  0.00           O  
HETATM   31  C29 UNL     1      -0.952  -0.094   0.662  1.00  0.00           C  
HETATM   32  O3  UNL     1      -0.467  -0.182   1.885  1.00  0.00           O  
HETATM   33  C30 UNL     1      -0.207  -0.718  -0.500  1.00  0.00           C  
HETATM   34  C31 UNL     1      -0.145  -2.182  -0.459  1.00  0.00           C  
HETATM   35  O4  UNL     1      -0.614  -2.673  -1.528  1.00  0.00           O  
HETATM   36  C32 UNL     1       0.282  -3.224   0.402  1.00  0.00           C  
HETATM   37  C33 UNL     1       0.023  -4.596  -0.274  1.00  0.00           C  
HETATM   38  C34 UNL     1      -0.247  -3.372   1.778  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.250  -0.405  -1.529  1.00  0.00           C  
HETATM   40  O5  UNL     1      -1.210  -0.278  -2.726  1.00  0.00           O  
HETATM   41  H1  UNL     1       6.470  -2.333   1.015  1.00  0.00           H  
HETATM   42  H2  UNL     1       6.274  -2.448   2.773  1.00  0.00           H  
HETATM   43  H3  UNL     1       7.154  -1.054   2.086  1.00  0.00           H  
HETATM   44  H4  UNL     1       4.594   1.151   1.722  1.00  0.00           H  
HETATM   45  H5  UNL     1       5.934   0.674   2.769  1.00  0.00           H  
HETATM   46  H6  UNL     1       4.262   0.354   3.320  1.00  0.00           H  
HETATM   47  H7  UNL     1       4.028  -2.527   0.807  1.00  0.00           H  
HETATM   48  H8  UNL     1       2.804   0.191   1.586  1.00  0.00           H  
HETATM   49  H9  UNL     1       1.900  -1.294   1.769  1.00  0.00           H  
HETATM   50  H10 UNL     1       3.179  -0.065  -0.761  1.00  0.00           H  
HETATM   51  H11 UNL     1       2.522  -1.667  -0.888  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.360  -0.068  -2.596  1.00  0.00           H  
HETATM   53  H13 UNL     1       0.767   0.718  -2.843  1.00  0.00           H  
HETATM   54  H14 UNL     1       0.907  -1.066  -2.628  1.00  0.00           H  
HETATM   55  H15 UNL     1       1.519   1.465   0.661  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.913   2.277  -2.268  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.129   1.950  -1.025  1.00  0.00           H  
HETATM   58  H18 UNL     1       2.253   3.933   0.313  1.00  0.00           H  
HETATM   59  H19 UNL     1       0.919   6.638  -1.773  1.00  0.00           H  
HETATM   60  H20 UNL     1       1.119   6.081  -0.080  1.00  0.00           H  
HETATM   61  H21 UNL     1       2.600   6.573  -1.064  1.00  0.00           H  
HETATM   62  H22 UNL     1       1.124   5.280  -3.515  1.00  0.00           H  
HETATM   63  H23 UNL     1       0.422   3.714  -3.050  1.00  0.00           H  
HETATM   64  H24 UNL     1       2.218   3.889  -3.474  1.00  0.00           H  
HETATM   65  H25 UNL     1      -0.156   3.089  -0.091  1.00  0.00           H  
HETATM   66  H26 UNL     1      -0.545   2.136  -1.529  1.00  0.00           H  
HETATM   67  H27 UNL     1      -2.215   3.068   1.059  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.862   2.593   2.064  1.00  0.00           H  
HETATM   69  H29 UNL     1      -3.639   1.201   1.709  1.00  0.00           H  
HETATM   70  H30 UNL     1      -3.522  -0.402   4.742  1.00  0.00           H  
HETATM   71  H31 UNL     1      -4.457   1.165   4.787  1.00  0.00           H  
HETATM   72  H32 UNL     1      -4.576   0.110   3.331  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.068   2.450   4.037  1.00  0.00           H  
HETATM   74  H34 UNL     1      -1.894   1.790   5.446  1.00  0.00           H  
HETATM   75  H35 UNL     1      -0.866   0.674   4.448  1.00  0.00           H  
HETATM   76  H36 UNL     1      -4.662  -0.510  -0.836  1.00  0.00           H  
HETATM   77  H37 UNL     1      -3.827  -0.216  -2.426  1.00  0.00           H  
HETATM   78  H38 UNL     1      -3.553  -2.827  -0.839  1.00  0.00           H  
HETATM   79  H39 UNL     1      -4.348  -4.685  -2.254  1.00  0.00           H  
HETATM   80  H40 UNL     1      -4.175  -4.520  -4.023  1.00  0.00           H  
HETATM   81  H41 UNL     1      -2.730  -4.564  -2.980  1.00  0.00           H  
HETATM   82  H42 UNL     1      -3.856  -2.527  -5.006  1.00  0.00           H  
HETATM   83  H43 UNL     1      -3.371  -1.019  -4.234  1.00  0.00           H  
HETATM   84  H44 UNL     1      -5.074  -1.471  -4.120  1.00  0.00           H  
HETATM   85  H45 UNL     1       0.081   0.503   2.271  1.00  0.00           H  
HETATM   86  H46 UNL     1       1.385  -3.241   0.496  1.00  0.00           H  
HETATM   87  H47 UNL     1       0.386  -4.463  -1.314  1.00  0.00           H  
HETATM   88  H48 UNL     1      -1.051  -4.840  -0.253  1.00  0.00           H  
HETATM   89  H49 UNL     1       0.658  -5.359   0.215  1.00  0.00           H  
HETATM   90  H50 UNL     1       0.074  -4.415   2.099  1.00  0.00           H  
HETATM   91  H51 UNL     1      -1.347  -3.427   1.860  1.00  0.00           H  
HETATM   92  H52 UNL     1       0.228  -2.739   2.547  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4    4
CONECT    3   44   45   46
CONECT    4    5   47
CONECT    5    6   48   49
CONECT    6    7   50   51
CONECT    7    8    9   33
CONECT    8   52   53   54
CONECT    9   10   15   55
CONECT   10   11   56   57
CONECT   11   12   12   58
CONECT   12   13   14
CONECT   13   59   60   61
CONECT   14   62   63   64
CONECT   15   16   65   66
CONECT   16   17   22   31
CONECT   17   18   67   68
CONECT   18   19   19   69
CONECT   19   20   21
CONECT   20   70   71   72
CONECT   21   73   74   75
CONECT   22   23   23   24
CONECT   24   25   30   39
CONECT   25   26   76   77
CONECT   26   27   27   78
CONECT   27   28   29
CONECT   28   79   80   81
CONECT   29   82   83   84
CONECT   30   31
CONECT   31   32   33
CONECT   32   85
CONECT   33   34   39
CONECT   34   35   35   36
CONECT   36   37   38   86
CONECT   37   87   88   89
CONECT   38   90   91   92
CONECT   39   40   40
END

HMDB0035374
     RDKit          3D
Oxepahyperforin
 92 94  0  0  0  0  0  0  0  0999 V2000
    6.2798   -1.7219    1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017   -0.9717    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    0.3702    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663   -1.5353    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -0.8251    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -0.7030   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -0.0238   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -0.0780   -2.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    1.4016   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    2.2627   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    3.6791   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621    4.6824   -1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    6.0865   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    4.3400   -2.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    2.0275   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    1.3349    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    2.1662    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    1.4848    2.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.1789    3.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.4646    4.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    1.5411    4.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735    1.2374   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3686    2.0581   -0.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263   -0.2504   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453   -0.7303   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997   -2.1751   -1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -2.6923   -2.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -4.1923   -3.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -1.8952   -4.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123   -0.7159    0.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -0.0936    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -0.1823    1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -0.7183   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449   -2.1823   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -2.6732   -1.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -3.2235    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -4.5965   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -3.3721    1.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -0.4053   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -0.2781   -2.7263 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -2.3330    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744   -2.4477    2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1538   -1.0535    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    1.1513    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335    0.6740    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    0.3542    3.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -2.5275    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    0.1905    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -1.2938    1.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -0.0653   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -1.6672   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -0.0679   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.7177   -2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069   -1.0660   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    1.4652    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    2.2767   -2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1286    1.9501   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    3.9332    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    6.6381   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    6.0808   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    6.5729   -1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    5.2805   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    3.7136   -3.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    3.8894   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1562    3.0892   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    2.1365   -1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152    3.0678    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    2.5926    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.2014    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -0.4020    4.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573    1.1654    4.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    0.1095    3.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0682    2.4500    4.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    1.7904    5.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    0.6737    4.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6621   -0.5101   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -0.2161   -2.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530   -2.8272   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -4.6847   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752   -4.5201   -4.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296   -4.5645   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -2.5270   -5.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -1.0189   -4.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -1.4715   -4.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    0.5031    2.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -3.2414    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -4.4626   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -4.8398   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -5.3593    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743   -4.4150    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -3.4267    1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -2.7394    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
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  9 15  1  0
 15 16  1  0
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 18 19  2  3
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 16 22  1  0
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  1 41  1  0
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  1 43  1  0
  3 44  1  0
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  3 46  1  0
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  5 48  1  0
  5 49  1  0
  6 50  1  0
  6 51  1  0
  8 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
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 11 58  1  0
 13 59  1  0
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 32 85  1  0
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 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₅

Average Molecular Weight

552.7844

Monoisotopic Molecular Weight

552.381474774

IUPAC Name

8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.0³,⁸]decane-2,10-dione

Traditional Name

8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-en-1-yl)-4-(4-methylpent-3-en-1-yl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.0³,⁸]decane-2,10-dione

CAS Registry Number

59014-02-7

SMILES

CC(C)C(=O)C12C(=O)C3(CC=C(C)C)OC1(O)C(CC=C(C)C)(CC(CC=C(C)C)C2(C)CCC=C(C)C)C3=O

InChI Identifier

InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3

InChI Key

IFUPNXPBDBNEAO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Cyclohexenone
Oxepane
Vinylogous ester
Tertiary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035374)
Cell membrane (HMDB: HMDB0035374)

Cellular substructure

Extracellular (HMDB: HMDB0035374)
Membrane (HMDB: HMDB0035374)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035374)

Source

Endogenous

Endogenous (HMDB: HMDB0035374)

Plant

Plant (HMDB: HMDB0035374)

Animal

Animal (HMDB: HMDB0035374)

Exogenous

Food

Food (HMDB: HMDB0035374)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035374)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035374)

Cellular process

Cell signaling (HMDB: HMDB0035374)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035374)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035374)

Nutrient

Nutrient (HMDB: HMDB0035374)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035374)

Emulsifier (HMDB: HMDB0035374)

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	0.0012 g/L	ALOGPS
logP	5.21	ALOGPS
logP	9.64	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	10.76	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	164.63 m³·mol⁻¹	ChemAxon
Polarizability	64.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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]+	232.848	31661259
DarkChem	[M-H]-	227.231	31661259
DeepCCS	[M-2H]-	274.442	30932474
DeepCCS	[M+Na]+	249.865	30932474
AllCCS	[M+H]+	232.7	32859911
AllCCS	[M+H-H2O]+	231.4	32859911
AllCCS	[M+NH4]+	233.9	32859911
AllCCS	[M+Na]+	234.2	32859911
AllCCS	[M-H]-	246.8	32859911
AllCCS	[M+Na-2H]-	249.6	32859911
AllCCS	[M+HCOO]-	252.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxepahyperforin	CC(C)C(=O)C12C(=O)C3(CC=C(C)C)OC1(O)C(CC=C(C)C)(CC(CC=C(C)C)C2(C)CCC=C(C)C)C3=O	3739.6	Standard polar	33892256
Oxepahyperforin	CC(C)C(=O)C12C(=O)C3(CC=C(C)C)OC1(O)C(CC=C(C)C)(CC(CC=C(C)C)C2(C)CCC=C(C)C)C3=O	3160.1	Standard non polar	33892256
Oxepahyperforin	CC(C)C(=O)C12C(=O)C3(CC=C(C)C)OC1(O)C(CC=C(C)C)(CC(CC=C(C)C)C2(C)CCC=C(C)C)C3=O	3133.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxepahyperforin,1TMS,isomer #1	CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C3(CC=C(C)C)OC2(O[Si](C)(C)C)C1(C(=O)C(C)C)C3=O	3653.5	Semi standard non polar	33892256
Oxepahyperforin,1TMS,isomer #2	CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C3(CC=C(C)C)OC2(O)C1(C(O[Si](C)(C)C)=C(C)C)C3=O	3596.3	Semi standard non polar	33892256
Oxepahyperforin,2TMS,isomer #1	CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C3(CC=C(C)C)OC2(O[Si](C)(C)C)C1(C(O[Si](C)(C)C)=C(C)C)C3=O	3612.6	Semi standard non polar	33892256
Oxepahyperforin,2TMS,isomer #1	CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C3(CC=C(C)C)OC2(O[Si](C)(C)C)C1(C(O[Si](C)(C)C)=C(C)C)C3=O	3521.9	Standard non polar	33892256
Oxepahyperforin,1TBDMS,isomer #1	CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C3(CC=C(C)C)OC2(O[Si](C)(C)C(C)(C)C)C1(C(=O)C(C)C)C3=O	3887.6	Semi standard non polar	33892256
Oxepahyperforin,1TBDMS,isomer #2	CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C3(CC=C(C)C)OC2(O)C1(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C3=O	3856.8	Semi standard non polar	33892256
Oxepahyperforin,2TBDMS,isomer #1	CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C3(CC=C(C)C)OC2(O[Si](C)(C)C(C)(C)C)C1(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C3=O	4098.1	Semi standard non polar	33892256
Oxepahyperforin,2TBDMS,isomer #1	CC(C)=CCCC1(C)C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C3(CC=C(C)C)OC2(O[Si](C)(C)C(C)(C)C)C1(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C3=O	3899.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxepahyperforin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05v0-9000560000-52cba034c7d1824158ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxepahyperforin GC-MS (1 TMS) - 70eV, Positive	splash10-05gi-9000082000-b3417576f163d61c565f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxepahyperforin GC-MS ("Oxepahyperforin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxepahyperforin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxepahyperforin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxepahyperforin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	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 - Oxepahyperforin 10V, Positive-QTOF	splash10-114i-1000290000-064af36b48a25e5a6730	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxepahyperforin 20V, Positive-QTOF	splash10-074s-4100970000-8849c7533b2750b00b08	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxepahyperforin 40V, Positive-QTOF	splash10-00g0-5000920000-fba51404c27bf909a71c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxepahyperforin 10V, Negative-QTOF	splash10-0udi-0000290000-dfdf859b54814576ea52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxepahyperforin 20V, Negative-QTOF	splash10-001i-2000940000-e1c2ff3e1d12087c8406	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxepahyperforin 40V, Negative-QTOF	splash10-00vl-3000910000-ec667e10045335f42164	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxepahyperforin 10V, Positive-QTOF	splash10-0udi-0000790000-f5b52939d57153c393cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxepahyperforin 20V, Positive-QTOF	splash10-0n4u-7100980000-0712c9b49990d3a7d5c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxepahyperforin 40V, Positive-QTOF	splash10-0006-9400010000-e49ae779c1460b30675d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxepahyperforin 10V, Negative-QTOF	splash10-0udi-0000090000-cb8ddf459d7fd608aa36	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxepahyperforin 20V, Negative-QTOF	splash10-0udi-0000090000-2d40dda26b4fc5b82b75	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxepahyperforin 40V, Negative-QTOF	splash10-0pb9-9000050000-cb82fd583fc4acd9633e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

Not Available

KNApSAcK ID

C00046843

Chemspider ID

8825718

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10650360

PDB ID

Not Available

ChEBI ID

176026

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 Oxepahyperforin (HMDB0035374)

MOL for HMDB0035374 (Oxepahyperforin)

3D MOL for HMDB0035374 (Oxepahyperforin)

3D SDF for HMDB0035374 (Oxepahyperforin)

3D-SDF for HMDB0035374 (Oxepahyperforin)

PDB for HMDB0035374 (Oxepahyperforin)

3D PDB for HMDB0035374 (Oxepahyperforin)

SMILES for HMDB0035374 (Oxepahyperforin)

INCHI for HMDB0035374 (Oxepahyperforin)

Structure for HMDB0035374 (Oxepahyperforin)

3D Structure for HMDB0035374 (Oxepahyperforin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra