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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:52:11 UTC

Update Date

2022-03-07 02:55:49 UTC

HMDB ID

HMDB0038545

Secondary Accession Numbers

HMDB38545

Metabolite Identification

Common Name

(1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide

Description

(1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a significant number of articles have been published on (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide.

Structure

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

HMDB0038545
     RDKit          3D
(1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germa...
 40 43  0  0  0  0  0  0  0  0999 V2000
   -2.6918    2.8302   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.3400   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.6279   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -0.7951   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -1.4242    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -2.1766    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -2.8436   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -2.8857    1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -1.5762    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.5749   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -0.1477   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.8906    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    1.3148    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    2.1082   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    1.3321    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    0.9472   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    2.0631   -1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -0.8383   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    0.4597    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739    0.8431    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    3.3057   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    3.2516    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    3.1165   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -1.3593   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -2.1206    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -0.5669    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -3.7118   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -3.2946   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.2008   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -0.8593    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -2.0592    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -2.1866   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.0126   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.0767   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    0.4024    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    1.8444    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    2.0136    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    2.0589    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    0.1575   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    1.8031   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 19  2  1  0
 16  3  1  0
  9  6  1  0
 15 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
M  END

  Mrv0541 05061310312D          

 20 23  0  0  0  0            999 V2000
    2.9358    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    3.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    4.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    3.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    5.1287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163    3.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    1.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    1.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038545

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2C(CC3(C)OC3CCC3(C)OC3C2O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-7-10-8(18-13(7)17)6-15(3)9(19-15)4-5-14(2)12(20-14)11(10)16/h8-9,11-12,16H,4-6H2,1-3H3

> <INCHI_KEY>
BWSYOMVQMMVGIN-UHFFFAOYSA-N

> <FORMULA>
C15H20O5

> <MOLECULAR_WEIGHT>
280.3163

> <EXACT_MASS>
280.13107375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.78867476333723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0³,⁵.0⁸,¹⁰]pentadec-1(15)-en-14-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.8432682520000002

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.164081380808767

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.971232607511254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.510994822499155

> <JCHEM_POLAR_SURFACE_AREA>
71.59

> <JCHEM_REFRACTIVITY>
69.5142

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0³,⁵.0⁸,¹⁰]pentadec-1(15)-en-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038545
     RDKit          3D
(1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germa...
 40 43  0  0  0  0  0  0  0  0999 V2000
   -2.6918    2.8302   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.3400   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.6279   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -0.7951   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -1.4242    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -2.1766    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -2.8436   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -2.8857    1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -1.5762    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.5749   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -0.1477   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.8906    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    1.3148    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    2.1082   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    1.3321    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    0.9472   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    2.0631   -1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -0.8383   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    0.4597    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739    0.8431    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    3.3057   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    3.2516    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    3.1165   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -1.3593   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -2.1206    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -0.5669    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -3.7118   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -3.2946   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.2008   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -0.8593    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -2.0592    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -2.1866   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.0126   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.0767   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    0.4024    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    1.8444    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    2.0136    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    2.0589    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    0.1575   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    1.8031   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 19  2  1  0
 16  3  1  0
  9  6  1  0
 15 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.480   7.604   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.412   0.422   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.056   4.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.000   0.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.540   0.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.754   4.759   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.015   7.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.000   5.664   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.754   1.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.540   5.664   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.785   4.759   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.261   3.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.770   8.034   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.785   1.829   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.278   3.294   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.031   5.664   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.770   9.574   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.524   7.128   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.753   2.149   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.292   2.149   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5    9                                                       
CONECT    5    4   14                                                       
CONECT    6    8   15                                                       
CONECT    7    1   10   13                                                  
CONECT    8    6   10   18                                                  
CONECT    9    4   15   19                                                  
CONECT   10    7    8   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   14   20                                                  
CONECT   13    7   17   18                                                  
CONECT   14    2    5   12   20                                             
CONECT   15    3    6    9   19                                             
CONECT   16   11                                                            
CONECT   17   13                                                            
CONECT   18    8   13                                                       
CONECT   19    9   15                                                       
CONECT   20   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0038545
HETATM    1  C1  UNL     1      -2.692   2.830  -0.178  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.597   1.340  -0.183  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.520   0.628  -0.481  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.925  -0.795  -0.339  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.228  -1.424   0.851  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.024  -2.177   0.329  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.237  -2.844  -1.007  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.737  -2.886   1.269  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.169  -1.576   0.791  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.401  -1.575  -0.065  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.789  -0.148  -0.300  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.043   0.891   0.409  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.742   1.315   1.696  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.915   2.108  -0.436  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.789   1.332   0.189  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.133   0.947  -0.898  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.277   2.063  -1.768  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.294  -0.838  -0.004  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.713   0.460   0.119  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.874   0.843   0.440  1.00  0.00           O  
HETATM   21  H1  UNL     1      -2.075   3.306  -0.951  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.523   3.252   0.831  1.00  0.00           H  
HETATM   23  H3  UNL     1      -3.755   3.116  -0.428  1.00  0.00           H  
HETATM   24  H4  UNL     1      -1.767  -1.359  -1.282  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.888  -2.121   1.410  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.907  -0.567   1.511  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.488  -3.712  -1.051  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.242  -3.295  -1.113  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.040  -2.201  -1.870  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.141  -0.859   1.619  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.198  -2.059   0.537  1.00  0.00           H  
HETATM   32  H12 UNL     1       2.320  -2.187  -0.972  1.00  0.00           H  
HETATM   33  H13 UNL     1       2.708  -0.013  -1.422  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.876  -0.077  -0.107  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.101   0.402   2.190  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.055   1.844   2.381  1.00  0.00           H  
HETATM   37  H17 UNL     1       3.579   2.014   1.474  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.317   2.059   0.886  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.246   0.157  -1.576  1.00  0.00           H  
HETATM   40  H20 UNL     1      -0.902   1.803  -2.499  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   19
CONECT    3    4   16
CONECT    4    5   18   24
CONECT    5    6   25   26
CONECT    6    7    8    9
CONECT    7   27   28   29
CONECT    8    9
CONECT    9   10   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   14   15
CONECT   13   35   36   37
CONECT   14   15
CONECT   15   16   38
CONECT   16   17   39
CONECT   17   40
CONECT   18   19
CONECT   19   20   20
END

HMDB0038545
     RDKit          3D
(1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germa...
 40 43  0  0  0  0  0  0  0  0999 V2000
   -2.6918    2.8302   -0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972    1.3400   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.6279   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -0.7951   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -1.4242    0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245   -2.1766    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -2.8436   -1.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -2.8857    1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -1.5762    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.5749   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -0.1477   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    0.8906    0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    1.3148    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    2.1082   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    1.3321    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    0.9472   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766    2.0631   -1.7684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -0.8383   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    0.4597    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739    0.8431    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    3.3057   -0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    3.2516    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552    3.1165   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -1.3593   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -2.1206    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -0.5669    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -3.7118   -1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -3.2946   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.2008   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1409   -0.8593    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -2.0592    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -2.1866   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -0.0126   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.0767   -0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    0.4024    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    1.8444    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789    2.0136    1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    2.0589    0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    0.1575   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    1.8031   -2.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 19  2  1  0
 16  3  1  0
  9  6  1  0
 15 12  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1b,4a,5a,6b,8a,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide	Generator
(1Β,4α,5α,6β,8α,10b)-1,10:4,5-diepoxy-6-hydroxy-7(11)-germacren-12,8-olide	Generator

Chemical Formula

C₁₅H₂₀O₅

Average Molecular Weight

280.3163

Monoisotopic Molecular Weight

280.13107375

IUPAC Name

2-hydroxy-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0³,⁵.0⁸,¹⁰]pentadec-1(15)-en-14-one

Traditional Name

2-hydroxy-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0³,⁵.0⁸,¹⁰]pentadec-1(15)-en-14-one

CAS Registry Number

366494-94-2

SMILES

CC1=C2C(CC3(C)OC3CCC3(C)OC3C2O)OC1=O

InChI Identifier

InChI=1S/C15H20O5/c1-7-10-8(18-13(7)17)6-15(3)9(19-15)4-5-14(2)12(20-14)11(10)16/h8-9,11-12,16H,4-6H2,1-3H3

InChI Key

BWSYOMVQMMVGIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Germacrane sesquiterpenoid
Sesquiterpenoid
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038545)

Source

Endogenous

Endogenous (HMDB: HMDB0038545)

Plant

Plant (HMDB: HMDB0038545)

Animal

Animal (HMDB: HMDB0038545)

Exogenous

Food

Food (HMDB: HMDB0038545)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0038545)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038545)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038545)

Lipid metabolism pathway (HMDB: HMDB0038545)

Cellular process

Cell signaling (HMDB: HMDB0038545)

Biochemical process

Lipid transport (HMDB: HMDB0038545)

Role

Biological role

Energy source (HMDB: HMDB0038545)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038545)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	165 - 168 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.12 g/L	ALOGPS
logP	0.7	ALOGPS
logP	0.84	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.97	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.59 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.51 m³·mol⁻¹	ChemAxon
Polarizability	28.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	163.008	31661259
DarkChem	[M-H]-	158.465	31661259
DeepCCS	[M+H]+	165.545	30932474
DeepCCS	[M-H]-	163.187	30932474
DeepCCS	[M-2H]-	196.073	30932474
DeepCCS	[M+Na]+	171.638	30932474
AllCCS	[M+H]+	166.1	32859911
AllCCS	[M+H-H2O]+	162.7	32859911
AllCCS	[M+NH4]+	169.3	32859911
AllCCS	[M+Na]+	170.2	32859911
AllCCS	[M-H]-	170.9	32859911
AllCCS	[M+Na-2H]-	170.6	32859911
AllCCS	[M+HCOO]-	170.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide	CC1=C2C(CC3(C)OC3CCC3(C)OC3C2O)OC1=O	3271.8	Standard polar	33892256
(1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide	CC1=C2C(CC3(C)OC3CCC3(C)OC3C2O)OC1=O	2053.1	Standard non polar	33892256
(1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide	CC1=C2C(CC3(C)OC3CCC3(C)OC3C2O)OC1=O	2487.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide,1TMS,isomer #1	CC1=C2C(CC3(C)OC3CCC3(C)OC3C2O[Si](C)(C)C)OC1=O	2259.4	Semi standard non polar	33892256
(1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide,1TBDMS,isomer #1	CC1=C2C(CC3(C)OC3CCC3(C)OC3C2O[Si](C)(C)C(C)(C)C)OC1=O	2500.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide GC-MS (Non-derivatized) - 70eV, Positive	splash10-004r-5090000000-cf32d7a383955469b577	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide GC-MS (1 TMS) - 70eV, Positive	splash10-009l-9023000000-48ed0c8c45b07d34182a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 10V, Positive-QTOF	splash10-001i-0090000000-fdd32bfd2e33572eaf15	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 20V, Positive-QTOF	splash10-0bt9-1390000000-6d8f887acea3c9804b09	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 40V, Positive-QTOF	splash10-0006-9530000000-4002f6edc446e2849b5d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 10V, Negative-QTOF	splash10-004i-0090000000-332b93cc9db1c5100599	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 20V, Negative-QTOF	splash10-01ti-0190000000-e042e9af343998d64f53	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 40V, Negative-QTOF	splash10-0a59-9310000000-be89026db2f2aaa5eede	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 10V, Positive-QTOF	splash10-001i-0090000000-780de31726085ef5a625	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 20V, Positive-QTOF	splash10-01q9-0090000000-c2ab66a3ee6de4b4cea9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 40V, Positive-QTOF	splash10-03di-0090000000-2da61e6f548beb8c38d3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 10V, Negative-QTOF	splash10-004i-0090000000-48f5e9ec9dacb4aa8b83	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 20V, Negative-QTOF	splash10-004i-0090000000-0812b728cc3fd963a79b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide 40V, Negative-QTOF	splash10-01t9-0090000000-f060a49ecc380daddac0	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017931

KNApSAcK ID

Not Available

Chemspider ID

35014599

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73880643

PDB ID

Not Available

ChEBI ID

174671

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 (1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide (HMDB0038545)

MOL for HMDB0038545 ((1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide)

3D MOL for HMDB0038545 ((1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide)

3D SDF for HMDB0038545 ((1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide)

3D-SDF for HMDB0038545 ((1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide)

PDB for HMDB0038545 ((1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide)

3D PDB for HMDB0038545 ((1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide)

SMILES for HMDB0038545 ((1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide)

INCHI for HMDB0038545 ((1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide)

Structure for HMDB0038545 ((1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide)

3D Structure for HMDB0038545 ((1beta,4alpha,5alpha,6beta,8alpha,10b)-1,10:4,5-Diepoxy-6-hydroxy-7(11)-germacren-12,8-olide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra