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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:07 UTC

Update Date

2022-03-07 02:53:29 UTC

HMDB ID

HMDB0032834

Secondary Accession Numbers

HMDB32834

Metabolite Identification

Common Name

7-Acetoxy-6-hydroxylimonin

Description

7-Acetoxy-6-hydroxylimonin belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. 7-Acetoxy-6-hydroxylimonin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061306442D          

 38 44  0  0  0  0            999 V2000
    3.7330   -5.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6253   -3.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6754   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 13  1  1  0  0  0  0
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 38 22  1  0  0  0  0
 38 28  1  0  0  0  0
M  END

HMDB0032834
     RDKit          3D
7-Acetoxy-6-hydroxylimonin
 72 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061306442D          

 38 44  0  0  0  0            999 V2000
    3.7330   -5.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24  3  1  0  0  0  0
 24 19  1  0  0  0  0
 25  4  1  0  0  0  0
 25  8  1  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
 27 12  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
 27 19  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 13  2  0  0  0  0
 30 17  2  0  0  0  0
 31 18  1  0  0  0  0
 32 23  2  0  0  0  0
 33  9  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 34 17  1  0  0  0  0
 35 13  1  0  0  0  0
 35 21  1  0  0  0  0
 36 20  1  0  0  0  0
 36 23  1  0  0  0  0
 37 16  1  0  0  0  0
 37 24  1  0  0  0  0
 38 22  1  0  0  0  0
 38 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032834

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3

> <INCHI_KEY>
LFAMVZIOUNWBKU-UHFFFAOYSA-N

> <FORMULA>
C28H34O10

> <MOLECULAR_WEIGHT>
530.5636

> <EXACT_MASS>
530.215197308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.7240245954279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetate

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
1.3014419656666651

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.791900194254119

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1216697032518295

> <JCHEM_POLAR_SURFACE_AREA>
134.03

> <JCHEM_REFRACTIVITY>
125.95569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032834
     RDKit          3D
7-Acetoxy-6-hydroxylimonin
 72 78  0  0  0  0  0  0  0  0999 V2000
    0.6354    5.1949   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    3.9730   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    3.9310   -2.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    2.8907   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    1.7212   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    1.4299    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    2.5977    0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    0.3126    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -0.5490    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -0.6822    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.1006    2.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -1.8266    1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -1.9207   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -3.1641   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -2.9312   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -3.8402   -2.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -1.6771   -2.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.5870   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -0.6777   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.7621   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -1.5930    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -1.8527   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.5989    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.5116   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -0.9111    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -1.0053    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -2.1353    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -1.7371    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5795   -0.4372    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    0.0240    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.0602    2.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    1.2596    2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538    2.2311    2.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    1.5220    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    1.8712    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.5501    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    0.5162   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.8639   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    5.2740    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    6.1037   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    5.1009   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.9241   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    1.2639    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    2.6655   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.6854   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -0.1529    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -1.7372    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -0.1559    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312   -0.7485    3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    0.9297    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -0.3193    2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -1.6110   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -3.9850   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -3.6681   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.3439   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.7866   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -1.2860   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -2.5582    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -0.9240    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -2.0768   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -2.7400    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    0.5037   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -1.2926   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.7300   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -1.9360    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -3.1523    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -2.3488    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    1.0697    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    2.0947    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.0142   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    1.7884   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    1.1195   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37  5  1  0
 19  8  1  0
 37 20  1  0
 19 13  1  0
 36 23  1  0
 30 26  2  0
 36 34  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 27 66  1  0
 28 67  1  0
 30 68  1  0
 34 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  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       6.968 -10.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.367  -7.428   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.994  -6.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.345  -2.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.796  -6.936   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.377  -2.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.350  -1.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.861  -2.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.300   0.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.421  -2.023   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.693  -0.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.948  -3.699   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.961  -9.474   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.829  -1.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.900  -4.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.632  -3.548   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.995  -1.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.946  -7.119   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.939  -5.942   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.352  -3.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.430  -6.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.399  -6.306   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.883  -6.035   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.478  -5.892   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.868  -3.680   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.907  -5.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.416  -4.493   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.391  -5.128   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.477  -9.745   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.784   0.083   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.470  -8.567   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.890  -7.212   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.748   0.530   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.779  -2.387   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.438  -8.025   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.359  -4.586   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.906  -4.412   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.915  -6.577   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    8   15                                                       
CONECT    7    9   14                                                       
CONECT    8    6   25                                                       
CONECT    9    7   33                                                       
CONECT   10   16   17                                                       
CONECT   11   14   33                                                       
CONECT   12   27   34                                                       
CONECT   13    1   29   35                                                  
CONECT   14    7   11   20                                                  
CONECT   15    6   26   27                                                  
CONECT   16   10   27   37                                                  
CONECT   17   10   30   34                                                  
CONECT   18   19   21   31                                                  
CONECT   19   18   24   27                                                  
CONECT   20   14   25   36                                                  
CONECT   21   18   26   35                                                  
CONECT   22   23   28   38                                                  
CONECT   23   22   32   36                                                  
CONECT   24    2    3   19   37                                             
CONECT   25    4    8   20   28                                             
CONECT   26    5   15   21   28                                             
CONECT   27   12   15   16   19                                             
CONECT   28   22   25   26   38                                             
CONECT   29   13                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33    9   11                                                       
CONECT   34   12   17                                                       
CONECT   35   13   21                                                       
CONECT   36   20   23                                                       
CONECT   37   16   24                                                       
CONECT   38   22   28                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

COMPND    HMDB0032834
HETATM    1  C1  UNL     1       0.635   5.195  -0.763  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.190   3.973  -1.065  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.948   3.931  -2.072  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.124   2.891  -0.244  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.843   1.721  -0.435  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.900   1.430   0.586  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.705   2.598   0.634  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.783   0.313   0.173  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.245  -0.549   1.326  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.756  -0.682   1.362  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.782  -0.101   2.666  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.672  -1.827   1.099  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.887  -1.921  -0.250  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.694  -3.164  -0.958  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.096  -2.931  -2.324  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.525  -3.840  -2.965  1.00  0.00           O  
HETATM   17  O6  UNL     1      -2.166  -1.677  -2.916  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.723  -0.587  -2.194  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.160  -0.678  -0.789  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.696  -0.762  -0.735  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.101  -1.593   0.373  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.332  -1.853  -0.117  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.186  -0.599   0.140  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.116  -0.512  -1.057  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.982  -0.911   1.349  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.455  -1.005   1.154  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.224  -2.135   0.908  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.517  -1.737   0.804  1.00  0.00           C  
HETATM   29  O7  UNL     1       6.580  -0.437   0.971  1.00  0.00           O  
HETATM   30  C23 UNL     1       5.364   0.024   1.181  1.00  0.00           C  
HETATM   31  O8  UNL     1       2.805  -0.060   2.459  1.00  0.00           O  
HETATM   32  C24 UNL     1       2.531   1.260   2.218  1.00  0.00           C  
HETATM   33  O9  UNL     1       3.154   2.231   2.775  1.00  0.00           O  
HETATM   34  C25 UNL     1       1.440   1.522   1.247  1.00  0.00           C  
HETATM   35  O10 UNL     1       1.898   1.871   0.003  1.00  0.00           O  
HETATM   36  C26 UNL     1       1.240   0.550   0.234  1.00  0.00           C  
HETATM   37  C27 UNL     1       0.067   0.516  -0.697  1.00  0.00           C  
HETATM   38  C28 UNL     1       0.609   0.864  -2.101  1.00  0.00           C  
HETATM   39  H1  UNL     1       0.836   5.274   0.323  1.00  0.00           H  
HETATM   40  H2  UNL     1       0.094   6.104  -1.068  1.00  0.00           H  
HETATM   41  H3  UNL     1       1.592   5.101  -1.299  1.00  0.00           H  
HETATM   42  H4  UNL     1      -1.435   1.924  -1.381  1.00  0.00           H  
HETATM   43  H5  UNL     1      -1.570   1.264   1.603  1.00  0.00           H  
HETATM   44  H6  UNL     1      -3.166   2.666  -0.239  1.00  0.00           H  
HETATM   45  H7  UNL     1      -3.704   0.685  -0.335  1.00  0.00           H  
HETATM   46  H8  UNL     1      -5.211  -0.153   2.220  1.00  0.00           H  
HETATM   47  H9  UNL     1      -5.084  -1.737   1.380  1.00  0.00           H  
HETATM   48  H10 UNL     1      -5.159  -0.156   0.448  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.331  -0.748   3.414  1.00  0.00           H  
HETATM   50  H12 UNL     1      -3.075   0.930   2.929  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.704  -0.319   2.875  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.978  -1.611  -0.373  1.00  0.00           H  
HETATM   53  H15 UNL     1      -2.124  -3.985  -0.477  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.682  -3.668  -1.206  1.00  0.00           H  
HETATM   55  H17 UNL     1      -2.599   0.344  -2.711  1.00  0.00           H  
HETATM   56  H18 UNL     1      -3.833  -0.787  -2.154  1.00  0.00           H  
HETATM   57  H19 UNL     1      -0.386  -1.286  -1.694  1.00  0.00           H  
HETATM   58  H20 UNL     1      -0.528  -2.558   0.557  1.00  0.00           H  
HETATM   59  H21 UNL     1      -0.020  -0.924   1.265  1.00  0.00           H  
HETATM   60  H22 UNL     1       1.277  -2.077  -1.205  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.743  -2.740   0.369  1.00  0.00           H  
HETATM   62  H24 UNL     1       3.126   0.504  -1.510  1.00  0.00           H  
HETATM   63  H25 UNL     1       2.886  -1.293  -1.842  1.00  0.00           H  
HETATM   64  H26 UNL     1       4.176  -0.730  -0.816  1.00  0.00           H  
HETATM   65  H27 UNL     1       2.721  -1.936   1.786  1.00  0.00           H  
HETATM   66  H28 UNL     1       4.870  -3.152   0.815  1.00  0.00           H  
HETATM   67  H29 UNL     1       7.390  -2.349   0.616  1.00  0.00           H  
HETATM   68  H30 UNL     1       5.170   1.070   1.345  1.00  0.00           H  
HETATM   69  H31 UNL     1       0.648   2.095   1.770  1.00  0.00           H  
HETATM   70  H32 UNL     1       1.046   0.014  -2.606  1.00  0.00           H  
HETATM   71  H33 UNL     1       1.188   1.788  -2.070  1.00  0.00           H  
HETATM   72  H34 UNL     1      -0.313   1.119  -2.709  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   37   42
CONECT    6    7    8   43
CONECT    7   44
CONECT    8    9   19   45
CONECT    9   10   11   12
CONECT   10   46   47   48
CONECT   11   49   50   51
CONECT   12   13
CONECT   13   14   19   52
CONECT   14   15   53   54
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   55   56
CONECT   19   20
CONECT   20   21   37   57
CONECT   21   22   58   59
CONECT   22   23   60   61
CONECT   23   24   25   36
CONECT   24   62   63   64
CONECT   25   26   31   65
CONECT   26   27   30   30
CONECT   27   28   28   66
CONECT   28   29   67
CONECT   29   30
CONECT   30   68
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   36   69
CONECT   35   36
CONECT   36   37
CONECT   37   38
CONECT   38   70   71   72
END

HMDB0032834
     RDKit          3D
7-Acetoxy-6-hydroxylimonin
 72 78  0  0  0  0  0  0  0  0999 V2000
    0.6354    5.1949   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903    3.9730   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9476    3.9310   -2.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1244    2.8907   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430    1.7212   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999    1.4299    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049    2.5977    0.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835    0.3126    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -0.5490    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -0.6822    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.1006    2.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -1.8266    1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -1.9207   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936   -3.1641   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -2.9312   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -3.8402   -2.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -1.6771   -2.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.5870   -2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -0.6777   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -0.7621   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -1.5930    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3318   -1.8527   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860   -0.5989    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -0.5116   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -0.9111    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -1.0053    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -2.1353    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174   -1.7371    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5795   -0.4372    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3636    0.0240    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.0602    2.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    1.2596    2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538    2.2311    2.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398    1.5220    1.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    1.8712    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    0.5501    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    0.5162   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.8639   -2.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    5.2740    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    6.1037   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    5.1009   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.9241   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5695    1.2639    1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661    2.6655   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7036    0.6854   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108   -0.1529    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   -1.7372    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -0.1559    0.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3312   -0.7485    3.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    0.9297    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -0.3193    2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777   -1.6110   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -3.9850   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815   -3.6681   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988    0.3439   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328   -0.7866   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -1.2860   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -2.5582    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203   -0.9240    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -2.0768   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -2.7400    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264    0.5037   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -1.2926   -1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.7300   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -1.9360    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -3.1523    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901   -2.3488    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1699    1.0697    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484    2.0947    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    0.0142   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877    1.7884   -2.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    1.1195   -2.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  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
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37  5  1  0
 19  8  1  0
 37 20  1  0
 19 13  1  0
 36 23  1  0
 30 26  2  0
 36 34  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 27 66  1  0
 28 67  1  0
 30 68  1  0
 34 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
19-(Furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₄O₁₀

Average Molecular Weight

530.5636

Monoisotopic Molecular Weight

530.215197308

IUPAC Name

19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetate

Traditional Name

19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosan-12-yl acetate

CAS Registry Number

208333-73-7

SMILES

CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1

InChI Identifier

InChI=1S/C28H34O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,18-22,31H,6,8,10,12H2,1-5H3

InChI Key

LFAMVZIOUNWBKU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032834)
Cell membrane (HMDB: HMDB0032834)

Biofluid or Excreta

Urine (HMDB: HMDB0032834)

Tissue substructure

Hepatic tissue (HMDB: HMDB0032834)

Cellular substructure

Extracellular (HMDB: HMDB0032834)
Membrane (HMDB: HMDB0032834)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032834)

Source

Endogenous

Endogenous (HMDB: HMDB0032834)

Plant

Plant (HMDB: HMDB0032834)

Animal

Animal (HMDB: HMDB0032834)

Exogenous

Food

Food (HMDB: HMDB0032834)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032834)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032834)

Cellular process

Cell signaling (HMDB: HMDB0032834)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032834)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032834)

Nutrient

Nutrient (HMDB: HMDB0032834)

Molecular messenger

Signaling molecule (HMDB: HMDB0032834)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032834)

Emulsifier (HMDB: HMDB0032834)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	278 - 280 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.09	ALOGPS
logP	1.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	125.96 m³·mol⁻¹	ChemAxon
Polarizability	52.72 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	214.976	31661259
DarkChem	[M-H]-	211.377	31661259
DeepCCS	[M-2H]-	242.772	30932474
DeepCCS	[M+Na]+	218.388	30932474
AllCCS	[M+H]+	218.4	32859911
AllCCS	[M+H-H2O]+	216.9	32859911
AllCCS	[M+NH4]+	219.9	32859911
AllCCS	[M+Na]+	220.3	32859911
AllCCS	[M-H]-	222.0	32859911
AllCCS	[M+Na-2H]-	223.6	32859911
AllCCS	[M+HCOO]-	225.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Acetoxy-6-hydroxylimonin	CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1	4461.9	Standard polar	33892256
7-Acetoxy-6-hydroxylimonin	CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1	3234.6	Standard non polar	33892256
7-Acetoxy-6-hydroxylimonin	CC(=O)OC1C(O)C2C(C)(C)OC3CC(=O)OCC23C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1	4238.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Acetoxy-6-hydroxylimonin,1TMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C)C2C(C)(C)OC3CC(=O)OCC32C2CCC3(C)C(C4=COC=C4)OC(=O)C4OC43C12C	3806.0	Semi standard non polar	33892256
7-Acetoxy-6-hydroxylimonin,1TBDMS,isomer #1	CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)OC3CC(=O)OCC32C2CCC3(C)C(C4=COC=C4)OC(=O)C4OC43C12C	4051.2	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 - 7-Acetoxy-6-hydroxylimonin GC-MS (Non-derivatized) - 70eV, Positive	splash10-059f-6034910000-9c48e17daab6e45d6406	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Acetoxy-6-hydroxylimonin GC-MS (1 TMS) - 70eV, Positive	splash10-000l-6012390000-e64f53322d787bc19b2a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Acetoxy-6-hydroxylimonin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Acetoxy-6-hydroxylimonin GC-MS ("7-Acetoxy-6-hydroxylimonin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 10V, Positive-QTOF	splash10-01x0-0000980000-da19c57a977f4dde49c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 20V, Positive-QTOF	splash10-0230-0001930000-f70ab07707f222817363	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 40V, Positive-QTOF	splash10-0znm-9311710000-b3f0dc5c37e0946e0b7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 10V, Negative-QTOF	splash10-002r-2000930000-ac4868b15d50eeb01c91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 20V, Negative-QTOF	splash10-052u-3000930000-805bcc8ab9ce036eb3ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 40V, Negative-QTOF	splash10-0a4l-9000600000-671b8cc1660c2acc82f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 10V, Negative-QTOF	splash10-004i-0000390000-bf11d723c2b2a9b752c9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 20V, Negative-QTOF	splash10-0a6r-9000460000-7cdaae4a4948080c98fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 40V, Negative-QTOF	splash10-0a6r-9300860000-0414b9b86cb64faafb63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 10V, Positive-QTOF	splash10-001i-0000190000-759ea4679f1890ff540c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 20V, Positive-QTOF	splash10-008i-0000940000-097fb980b23b0abce4c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetoxy-6-hydroxylimonin 40V, Positive-QTOF	splash10-0006-7392220000-5c6655a344f0badf7f78	2021-09-22	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

FDB010811

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751327

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 7-Acetoxy-6-hydroxylimonin (HMDB0032834)

MOL for HMDB0032834 (7-Acetoxy-6-hydroxylimonin)

3D MOL for HMDB0032834 (7-Acetoxy-6-hydroxylimonin)

3D SDF for HMDB0032834 (7-Acetoxy-6-hydroxylimonin)

3D-SDF for HMDB0032834 (7-Acetoxy-6-hydroxylimonin)

PDB for HMDB0032834 (7-Acetoxy-6-hydroxylimonin)

3D PDB for HMDB0032834 (7-Acetoxy-6-hydroxylimonin)

SMILES for HMDB0032834 (7-Acetoxy-6-hydroxylimonin)

INCHI for HMDB0032834 (7-Acetoxy-6-hydroxylimonin)

Structure for HMDB0032834 (7-Acetoxy-6-hydroxylimonin)

3D Structure for HMDB0032834 (7-Acetoxy-6-hydroxylimonin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra