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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:05:59 UTC

Update Date

2022-03-07 02:54:45 UTC

HMDB ID

HMDB0036033

Secondary Accession Numbers

HMDB36033

Metabolite Identification

Common Name

7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene

Description

7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene has been detected, but not quantified in, citrus. This could make 7alpha-1(10->19)-abeo-7-acetoxyobacun-9(11)-ene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene.

Structure

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


  Mrv0541 05061308512D          

 36 41  0  0  0  0            999 V2000
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M  END

HMDB0036033
     RDKit          3D
7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene
 68 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308512D          

 36 41  0  0  0  0            999 V2000
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 33 20  1  0  0  0  0
 34 22  1  0  0  0  0
 34 24  1  0  0  0  0
 35 21  1  0  0  0  0
 35 25  1  0  0  0  0
 36 23  1  0  0  0  0
 36 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036033

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC2C(C\C=C/C(=O)OC2(C)C)C2=CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O8/c1-15(29)33-20-13-19-17(7-6-8-21(30)35-25(19,2)3)18-9-11-26(4)22(16-10-12-32-14-16)34-24(31)23-28(26,36-23)27(18,20)5/h6,8-10,12,14,17,19-20,22-23H,7,11,13H2,1-5H3/b8-6-

> <INCHI_KEY>
VIZDPIMTQWFZEF-VURMDHGXSA-N

> <FORMULA>
C28H32O8

> <MOLECULAR_WEIGHT>
496.5489

> <EXACT_MASS>
496.209718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.04172767954459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-18-(furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicosa-1(21),4-dien-11-yl acetate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.498858923666665

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08768238504236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1601078325065735

> <JCHEM_POLAR_SURFACE_AREA>
104.57000000000001

> <JCHEM_REFRACTIVITY>
127.13609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-18-(furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicosa-1(21),4-dien-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036033
     RDKit          3D
7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene
 68 73  0  0  0  0  0  0  0  0999 V2000
   -0.3832    5.1389   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    3.7138   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    3.4019   -2.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    2.7599   -0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    1.3620   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    1.0587   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -0.2097    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -1.2670    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -1.4844   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -2.7894   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -3.1124   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -2.4134   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783   -2.9435   -0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -1.2505    0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -0.5423    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    0.7971    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -1.2508    2.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -0.7934    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -1.5305    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -0.9230    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -0.0816   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255    0.9726    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -1.0558   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.5394   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -1.3990    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951   -2.0533    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351   -2.5769   -0.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -2.2969   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -0.5667   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    0.7048   -2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.5188   -3.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    1.0689   -1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    2.0654   -0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    0.6460   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.6258    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    1.3389    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    5.7917   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    5.4819   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    5.1865   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    1.2764   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.0078   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    1.9088    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    0.1068    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -2.1986    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.4950   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -0.7134   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -3.5670   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -4.1199   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    1.3817    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6482    0.5415    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    1.3397    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -1.3196    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -0.6941    3.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.2799    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -2.5783    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.3970    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -1.8229    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    1.0770    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.8344   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    1.9992    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -1.9974   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -0.8892    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -2.1789    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -2.6016   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1481   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    2.2111    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    0.7025    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    1.7642    1.6160 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  5  1  0
 15  7  1  0
 35 18  1  0
 34 21  1  0
 28 24  2  0
 34 32  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 32 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  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       5.757   5.820   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.690   3.916   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.559   4.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897  -1.837   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.958   0.202   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.054  -1.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.588  -0.765   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.424  -0.531   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.908  -1.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.071  -2.643   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.403  -1.512   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.066  -4.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.320   3.212   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.301  -3.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.252   5.494   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.392  -2.163   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.884   0.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.379   0.280   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.355   2.071   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.815   2.887   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.894   0.935   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.863  -0.696   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.805   2.236   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.299   1.911   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.724   2.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.368  -0.371   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.344   1.421   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.839   1.095   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.217   6.635   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.429   1.061   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.735   3.052   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.401  -4.654   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.781   4.028   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.172   0.445   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.191   2.305   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.310   2.562   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7    8                                                       
CONECT    7    6   17                                                       
CONECT    8    6   21                                                       
CONECT    9   11   18                                                       
CONECT   10   12   16                                                       
CONECT   11    9   26                                                       
CONECT   12   10   32                                                       
CONECT   13   19   20                                                       
CONECT   14   16   32                                                       
CONECT   15    1   29   33                                                  
CONECT   16   10   14   22                                                  
CONECT   17    7   18   19                                                  
CONECT   18    9   17   27                                                  
CONECT   19   13   17   25                                                  
CONECT   20   13   27   33                                                  
CONECT   21    8   30   35                                                  
CONECT   22   16   26   34                                                  
CONECT   23   24   28   36                                                  
CONECT   24   23   31   34                                                  
CONECT   25    2    3   19   35                                             
CONECT   26    4   11   22   28                                             
CONECT   27    5   18   20   28                                             
CONECT   28   23   26   27   36                                             
CONECT   29   15                                                            
CONECT   30   21                                                            
CONECT   31   24                                                            
CONECT   32   12   14                                                       
CONECT   33   15   20                                                       
CONECT   34   22   24                                                       
CONECT   35   21   25                                                       
CONECT   36   23   28                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

COMPND    HMDB0036033
HETATM    1  C1  UNL     1      -0.383   5.139  -0.842  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.639   3.714  -1.249  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.742   3.402  -2.445  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.756   2.760  -0.283  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.994   1.362  -0.535  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.396   1.059  -0.100  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.530  -0.210   0.726  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.632  -1.267   0.217  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.661  -1.484  -1.285  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.367  -2.789  -1.488  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.631  -3.112  -1.166  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.757  -2.413  -0.543  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.878  -2.943  -0.731  1.00  0.00           O  
HETATM   14  O4  UNL     1      -4.724  -1.250   0.220  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.921  -0.542   1.073  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.636   0.797   1.344  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.952  -1.251   2.441  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.233  -0.793   0.492  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.729  -1.531   0.976  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.067  -0.923   1.195  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.513  -0.082  -0.011  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.525   0.973   0.394  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.161  -1.056  -0.940  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.498  -1.539  -0.519  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.198  -1.399   0.648  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.395  -2.053   0.482  1.00  0.00           C  
HETATM   27  O5  UNL     1       6.435  -2.577  -0.735  1.00  0.00           O  
HETATM   28  C23 UNL     1       5.346  -2.297  -1.346  1.00  0.00           C  
HETATM   29  O6  UNL     1       3.290  -0.567  -2.258  1.00  0.00           O  
HETATM   30  C24 UNL     1       2.843   0.705  -2.529  1.00  0.00           C  
HETATM   31  O7  UNL     1       3.514   1.519  -3.220  1.00  0.00           O  
HETATM   32  C25 UNL     1       1.521   1.069  -1.962  1.00  0.00           C  
HETATM   33  O8  UNL     1       1.610   2.065  -0.999  1.00  0.00           O  
HETATM   34  C26 UNL     1       1.353   0.646  -0.641  1.00  0.00           C  
HETATM   35  C27 UNL     1       0.084   0.626   0.183  1.00  0.00           C  
HETATM   36  C28 UNL     1       0.283   1.339   1.511  1.00  0.00           C  
HETATM   37  H1  UNL     1      -0.378   5.792  -1.724  1.00  0.00           H  
HETATM   38  H2  UNL     1      -1.134   5.482  -0.101  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.613   5.187  -0.377  1.00  0.00           H  
HETATM   40  H4  UNL     1      -0.997   1.276  -1.633  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.100   1.008  -0.943  1.00  0.00           H  
HETATM   42  H6  UNL     1      -2.764   1.909   0.531  1.00  0.00           H  
HETATM   43  H7  UNL     1      -2.086   0.107   1.728  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.771  -2.199   0.779  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.667  -1.495  -1.756  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.332  -0.713  -1.717  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.804  -3.567  -1.946  1.00  0.00           H  
HETATM   48  H12 UNL     1      -3.881  -4.120  -1.425  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.122   1.382   2.109  1.00  0.00           H  
HETATM   50  H14 UNL     1      -5.648   0.542   1.721  1.00  0.00           H  
HETATM   51  H15 UNL     1      -4.794   1.340   0.384  1.00  0.00           H  
HETATM   52  H16 UNL     1      -5.038  -1.320   2.704  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.377  -0.694   3.193  1.00  0.00           H  
HETATM   54  H18 UNL     1      -3.573  -2.280   2.283  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.500  -2.578   1.203  1.00  0.00           H  
HETATM   56  H20 UNL     1       2.192  -0.397   2.140  1.00  0.00           H  
HETATM   57  H21 UNL     1       2.754  -1.823   1.298  1.00  0.00           H  
HETATM   58  H22 UNL     1       3.592   1.077   1.502  1.00  0.00           H  
HETATM   59  H23 UNL     1       4.523   0.834  -0.071  1.00  0.00           H  
HETATM   60  H24 UNL     1       3.232   1.999   0.003  1.00  0.00           H  
HETATM   61  H25 UNL     1       2.541  -1.997  -1.048  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.905  -0.889   1.531  1.00  0.00           H  
HETATM   63  H27 UNL     1       7.228  -2.179   1.163  1.00  0.00           H  
HETATM   64  H28 UNL     1       5.105  -2.602  -2.366  1.00  0.00           H  
HETATM   65  H29 UNL     1       0.754   1.148  -2.750  1.00  0.00           H  
HETATM   66  H30 UNL     1      -0.410   2.211   1.637  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.108   0.702   2.393  1.00  0.00           H  
HETATM   68  H32 UNL     1       1.298   1.764   1.616  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   35   40
CONECT    6    7   41   42
CONECT    7    8   15   43
CONECT    8    9   18   44
CONECT    9   10   45   46
CONECT   10   11   11   47
CONECT   11   12   48
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   17
CONECT   16   49   50   51
CONECT   17   52   53   54
CONECT   18   19   19   35
CONECT   19   20   55
CONECT   20   21   56   57
CONECT   21   22   23   34
CONECT   22   58   59   60
CONECT   23   24   29   61
CONECT   24   25   28   28
CONECT   25   26   26   62
CONECT   26   27   63
CONECT   27   28
CONECT   28   64
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   34   65
CONECT   33   34
CONECT   34   35
CONECT   35   36
CONECT   36   66   67   68
END

HMDB0036033
     RDKit          3D
7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene
 68 73  0  0  0  0  0  0  0  0999 V2000
   -0.3832    5.1389   -0.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    3.7138   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    3.4019   -2.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561    2.7599   -0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    1.3620   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    1.0587   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303   -0.2097    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -1.2670    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -1.4844   -1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -2.7894   -1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313   -3.1124   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -2.4134   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8783   -2.9435   -0.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -1.2505    0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212   -0.5423    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365    0.7971    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -1.2508    2.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -0.7934    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -1.5305    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -0.9230    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -0.0816   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255    0.9726    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612   -1.0558   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -1.5394   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -1.3990    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3951   -2.0533    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4351   -2.5769   -0.7346 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460   -2.2969   -1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -0.5667   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    0.7048   -2.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.5188   -3.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    1.0689   -1.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    2.0654   -0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    0.6460   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    0.6258    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    1.3389    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    5.7917   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    5.4819   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    5.1865   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    1.2764   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.0078   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    1.9088    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    0.1068    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -2.1986    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -1.4950   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -0.7134   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -3.5670   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -4.1199   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223    1.3817    2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6482    0.5415    1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    1.3397    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -1.3196    2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3772   -0.6941    3.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729   -2.2799    2.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003   -2.5783    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.3970    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -1.8229    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    1.0770    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.8344   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    1.9992    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5410   -1.9974   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -0.8892    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -2.1789    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053   -2.6016   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538    1.1481   -2.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    2.2111    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1085    0.7025    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    1.7642    1.6160 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35  5  1  0
 15  7  1  0
 35 18  1  0
 34 21  1  0
 28 24  2  0
 34 32  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 16 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 32 65  1  0
 36 66  1  0
 36 67  1  0
 36 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7a-1(10->19)-abeo-7-acetoxyobacun-9(11)-ene	Generator
7Α-1(10->19)-abeo-7-acetoxyobacun-9(11)-ene	Generator
(4Z)-18-(Furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicosa-1(21),4-dien-11-yl acetic acid	HMDB

Chemical Formula

C₂₈H₃₂O₈

Average Molecular Weight

496.5489

Monoisotopic Molecular Weight

496.209718

IUPAC Name

(4Z)-18-(furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicosa-1(21),4-dien-11-yl acetate

Traditional Name

(4Z)-18-(furan-3-yl)-8,8,12,19-tetramethyl-6,16-dioxo-7,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicosa-1(21),4-dien-11-yl acetate

CAS Registry Number

85643-97-6

SMILES

CC(=O)OC1CC2C(C\C=C/C(=O)OC2(C)C)C2=CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1

InChI Identifier

InChI=1S/C28H32O8/c1-15(29)33-20-13-19-17(7-6-8-21(30)35-25(19,2)3)18-9-11-26(4)22(16-10-12-32-14-16)34-24(31)23-28(26,36-23)27(18,20)5/h6,8-10,12,14,17,19-20,22-23H,7,11,13H2,1-5H3/b8-6-

InChI Key

VIZDPIMTQWFZEF-VURMDHGXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
1,4-dioxepane
Delta valerolactone
Dioxepane
Delta_valerolactone
Oxane
Pyran
Furan
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036033)

Source

Endogenous

Endogenous (HMDB: HMDB0036033)

Plant

Plant (HMDB: HMDB0036033)

Exogenous

Food

Food (HMDB: HMDB0036033)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0036033)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036033)

Role

Biological role

Energy source (HMDB: HMDB0036033)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036033)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	4.16	ALOGPS
logP	3.5	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	104.57 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.14 m³·mol⁻¹	ChemAxon
Polarizability	51.04 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	214.047	31661259
DarkChem	[M-H]-	203.174	31661259
DeepCCS	[M-2H]-	240.746	30932474
DeepCCS	[M+Na]+	216.171	30932474
AllCCS	[M+H]+	216.2	32859911
AllCCS	[M+H-H2O]+	214.3	32859911
AllCCS	[M+NH4]+	218.0	32859911
AllCCS	[M+Na]+	218.5	32859911
AllCCS	[M-H]-	220.4	32859911
AllCCS	[M+Na-2H]-	221.8	32859911
AllCCS	[M+HCOO]-	223.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.74 minutes	32390414
Predicted by Siyang on May 30, 2022	19.67 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3324.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	351.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	235.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	131.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	888.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1016.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1594.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	593.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2114.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	646.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	511.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	285.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	405.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene	CC(=O)OC1CC2C(C\C=C/C(=O)OC2(C)C)C2=CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1	4837.7	Standard polar	33892256
7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene	CC(=O)OC1CC2C(C\C=C/C(=O)OC2(C)C)C2=CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1	3284.3	Standard non polar	33892256
7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene	CC(=O)OC1CC2C(C\C=C/C(=O)OC2(C)C)C2=CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1	3921.6	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 - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w3c-3022900000-80825eae52c841b8d31d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 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 - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 10V, Positive-QTOF	splash10-002k-0000900000-2d06e5728c5b1ef09515	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 20V, Positive-QTOF	splash10-0570-0021900000-7eb66ccc2cf673de4d83	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 40V, Positive-QTOF	splash10-001d-9127200000-cbce69d9b40773bef734	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 10V, Negative-QTOF	splash10-0udj-0000900000-9b6b574592048176d0cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 20V, Negative-QTOF	splash10-0zfr-2000900000-7d269d7578e413a6c8ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 40V, Negative-QTOF	splash10-0a4i-9002600000-13686c7e43b4a858f282	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 10V, Positive-QTOF	splash10-0002-0000900000-1a381b4ae37add237a32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 20V, Positive-QTOF	splash10-0udr-0210900000-c62a46c38b53d8f9d304	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 40V, Positive-QTOF	splash10-0a6r-0790400000-6ba854eba09e92fbde36	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 10V, Negative-QTOF	splash10-0002-0000900000-b13e75a9e37a1aad48b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 20V, Negative-QTOF	splash10-0a4i-9000000000-323328ab38901ec47a98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene 40V, Negative-QTOF	splash10-0a4l-8000900000-e92a79e43bdfc495bad7	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

FDB014852

KNApSAcK ID

Not Available

Chemspider ID

35014070

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751902

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1853251

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene (HMDB0036033)

MOL for HMDB0036033 (7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene)

3D MOL for HMDB0036033 (7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene)

3D SDF for HMDB0036033 (7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene)

3D-SDF for HMDB0036033 (7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene)

PDB for HMDB0036033 (7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene)

3D PDB for HMDB0036033 (7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene)

SMILES for HMDB0036033 (7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene)

INCHI for HMDB0036033 (7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene)

Structure for HMDB0036033 (7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene)

3D Structure for HMDB0036033 (7alpha-1(10->19)-Abeo-7-acetoxyobacun-9(11)-ene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra