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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:01:23 UTC

Update Date

2022-03-07 02:54:21 UTC

HMDB ID

HMDB0035079

Secondary Accession Numbers

HMDB35079

Metabolite Identification

Common Name

(7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide

Description

(7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 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,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide has been detected, but not quantified in, citrus. This could make (7alpha,10beta)-1(10->19)-abeo-7-acetoxyisoobacun-3,10-olide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide.

Structure

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


  Mrv0541 05061308132D          

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M  END

HMDB0035079
     RDKit          3D
(7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide
 71 77  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308132D          

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 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 18  1  0  0  0  0
 25  4  1  0  0  0  0
 25  8  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27 12  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  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 14  2  0  0  0  0
 30 20  2  0  0  0  0
 31 23  2  0  0  0  0
 32  9  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 33 19  1  0  0  0  0
 34 21  1  0  0  0  0
 34 23  1  0  0  0  0
 35 16  1  0  0  0  0
 35 24  1  0  0  0  0
 36 20  1  0  0  0  0
 36 27  1  0  0  0  0
 37 22  1  0  0  0  0
 37 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035079

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC2C(C)(C)OC3CC(=O)OC2(C3)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3

> <INCHI_KEY>
MZPMDBUZYDUIEJ-UHFFFAOYSA-N

> <FORMULA>
C28H34O9

> <MOLECULAR_WEIGHT>
514.5642

> <EXACT_MASS>
514.220282686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.61235514833423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹.0⁹,¹¹]docosan-13-yl acetate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.335683313333334

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1213311149521448

> <JCHEM_POLAR_SURFACE_AREA>
113.80000000000001

> <JCHEM_REFRACTIVITY>
124.66089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹.0⁹,¹¹]docosan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035079
     RDKit          3D
(7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide
 71 77  0  0  0  0  0  0  0  0999 V2000
   -0.9004    5.2086   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    3.8267    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    3.5551    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    2.7089   -0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    1.4003   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.6940   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -0.6880   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256   -0.9860   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -0.8565   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    0.0330    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -2.2716   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -2.8760    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -2.5546    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -1.5043    2.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.3957    3.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -0.6989    1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -1.1707    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -2.6759    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.7985    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -1.4597    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.3471    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -0.0350   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -0.3435   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    0.4958    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984   -0.3653    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -1.6202   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -1.9023   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -0.8482    0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361    0.0986    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    1.7432   -0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    2.3255   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    2.8705   -2.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    2.2793   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    1.5564   -1.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    0.9821   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    0.6718    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    1.0436    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    5.9446    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    5.5053    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    5.2151   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    1.4516    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    0.7559   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    1.2842   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -1.3660   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386   -1.2350   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -1.3920   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    0.2205   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591   -0.4786    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    0.8516   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    0.4970    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -3.9879    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -2.2860    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -3.4539    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -3.1704    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -3.1575   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -1.0455   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -1.0784    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -2.5321    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.6595    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -2.1682   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    0.4230   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -0.3593   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -1.3062   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.7550    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -2.2893   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543   -2.8327   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    1.0570    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    3.2589   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.9134    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    2.1133    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    0.4565    2.5733 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
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36  5  1  0
 17  7  1  0
 36 19  1  0
 18 12  1  0
 35 22  1  0
 29 25  2  0
 35 33  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 33 68  1  0
 37 69  1  0
 37 70  1  0
 37 71  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      -2.346  10.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.470   9.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.375  10.014   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.386   1.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.374   3.999   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.021   3.368   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.686  -0.596   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.183   2.407   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.996  -1.973   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.399   5.220   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.681   7.955   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.700   5.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.222  -0.223   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.548   9.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.589   0.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.778   6.692   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.210   4.890   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.747   7.376   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.879   6.994   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.449   3.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.820   2.008   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.281   5.053   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.484   4.092   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.783   8.592   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.616   2.969   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.643   5.452   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.124   5.764   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.847   4.492   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.983   9.634   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.008   2.512   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -6.918   4.654   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.474  -1.743   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.314   7.553   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.254   2.570   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.314   8.219   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.857   4.248   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.077   6.014   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    8   17                                                       
CONECT    7    9   15                                                       
CONECT    8    6   25                                                       
CONECT    9    7   32                                                       
CONECT   10   16   20                                                       
CONECT   11   18   19                                                       
CONECT   12   16   27                                                       
CONECT   13   15   32                                                       
CONECT   14    1   29   33                                                  
CONECT   15    7   13   21                                                  
CONECT   16   10   12   35                                                  
CONECT   17    6   26   27                                                  
CONECT   18   11   24   27                                                  
CONECT   19   11   26   33                                                  
CONECT   20   10   30   36                                                  
CONECT   21   15   25   34                                                  
CONECT   22   23   28   37                                                  
CONECT   23   22   31   34                                                  
CONECT   24    2    3   18   35                                             
CONECT   25    4    8   21   28                                             
CONECT   26    5   17   19   28                                             
CONECT   27   12   17   18   36                                             
CONECT   28   22   25   26   37                                             
CONECT   29   14                                                            
CONECT   30   20                                                            
CONECT   31   23                                                            
CONECT   32    9   13                                                       
CONECT   33   14   19                                                       
CONECT   34   21   23                                                       
CONECT   35   16   24                                                       
CONECT   36   20   27                                                       
CONECT   37   22   28                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

COMPND    HMDB0035079
HETATM    1  C1  UNL     1      -0.900   5.209  -0.057  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.287   3.827   0.312  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.101   3.555   1.232  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.777   2.709  -0.333  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.092   1.400  -0.041  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.877   0.694  -1.122  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.264  -0.688  -0.764  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.726  -0.986  -0.727  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.206  -0.856  -2.188  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.540   0.033   0.041  1.00  0.00           C  
HETATM   11  O3  UNL     1      -3.977  -2.272  -0.375  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.241  -2.876   0.576  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.673  -2.555   2.010  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.792  -1.504   2.567  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.706  -1.396   3.808  1.00  0.00           O  
HETATM   16  O5  UNL     1      -2.111  -0.699   1.675  1.00  0.00           O  
HETATM   17  C12 UNL     1      -1.530  -1.171   0.499  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.734  -2.676   0.476  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.123  -0.799   0.269  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.901  -1.460   1.117  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.196  -1.347   0.337  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.448  -0.035  -0.326  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.775  -0.344  -1.802  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.719   0.496   0.257  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.898  -0.365   0.171  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.143  -1.620  -0.272  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.479  -1.902  -0.079  1.00  0.00           C  
HETATM   28  O6  UNL     1       7.002  -0.848   0.459  1.00  0.00           O  
HETATM   29  C23 UNL     1       6.136   0.099   0.638  1.00  0.00           C  
HETATM   30  O7  UNL     1       4.115   1.743  -0.336  1.00  0.00           O  
HETATM   31  C24 UNL     1       3.209   2.326  -1.175  1.00  0.00           C  
HETATM   32  O8  UNL     1       3.573   2.871  -2.252  1.00  0.00           O  
HETATM   33  C25 UNL     1       1.782   2.279  -0.745  1.00  0.00           C  
HETATM   34  O9  UNL     1       1.004   1.556  -1.624  1.00  0.00           O  
HETATM   35  C26 UNL     1       1.397   0.982  -0.284  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.119   0.672   0.423  1.00  0.00           C  
HETATM   37  C28 UNL     1       0.327   1.044   1.898  1.00  0.00           C  
HETATM   38  H1  UNL     1      -1.684   5.945   0.189  1.00  0.00           H  
HETATM   39  H2  UNL     1       0.089   5.505   0.317  1.00  0.00           H  
HETATM   40  H3  UNL     1      -0.832   5.215  -1.183  1.00  0.00           H  
HETATM   41  H4  UNL     1      -1.825   1.452   0.824  1.00  0.00           H  
HETATM   42  H5  UNL     1      -1.269   0.756  -2.046  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.835   1.284  -1.230  1.00  0.00           H  
HETATM   44  H7  UNL     1      -1.842  -1.366  -1.570  1.00  0.00           H  
HETATM   45  H8  UNL     1      -5.239  -1.235  -2.221  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.511  -1.392  -2.868  1.00  0.00           H  
HETATM   47  H10 UNL     1      -4.240   0.221  -2.445  1.00  0.00           H  
HETATM   48  H11 UNL     1      -5.459  -0.479   0.401  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.893   0.852  -0.623  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.021   0.497   0.875  1.00  0.00           H  
HETATM   51  H14 UNL     1      -3.392  -3.988   0.481  1.00  0.00           H  
HETATM   52  H15 UNL     1      -4.746  -2.286   2.061  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.546  -3.454   2.669  1.00  0.00           H  
HETATM   54  H17 UNL     1      -1.308  -3.170   1.379  1.00  0.00           H  
HETATM   55  H18 UNL     1      -1.338  -3.158  -0.415  1.00  0.00           H  
HETATM   56  H19 UNL     1       0.115  -1.046  -0.809  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.981  -1.078   2.146  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.622  -2.532   1.215  1.00  0.00           H  
HETATM   59  H22 UNL     1       2.984  -1.659   1.052  1.00  0.00           H  
HETATM   60  H23 UNL     1       2.115  -2.168  -0.414  1.00  0.00           H  
HETATM   61  H24 UNL     1       2.331   0.423  -2.471  1.00  0.00           H  
HETATM   62  H25 UNL     1       3.848  -0.359  -1.997  1.00  0.00           H  
HETATM   63  H26 UNL     1       2.269  -1.306  -2.095  1.00  0.00           H  
HETATM   64  H27 UNL     1       3.610   0.755   1.348  1.00  0.00           H  
HETATM   65  H28 UNL     1       4.447  -2.289  -0.703  1.00  0.00           H  
HETATM   66  H29 UNL     1       6.954  -2.833  -0.341  1.00  0.00           H  
HETATM   67  H30 UNL     1       6.382   1.057   1.075  1.00  0.00           H  
HETATM   68  H31 UNL     1       1.472   3.259  -0.342  1.00  0.00           H  
HETATM   69  H32 UNL     1       1.381   0.913   2.208  1.00  0.00           H  
HETATM   70  H33 UNL     1       0.104   2.113   1.987  1.00  0.00           H  
HETATM   71  H34 UNL     1      -0.293   0.456   2.573  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   36   41
CONECT    6    7   42   43
CONECT    7    8   17   44
CONECT    8    9   10   11
CONECT    9   45   46   47
CONECT   10   48   49   50
CONECT   11   12
CONECT   12   13   18   51
CONECT   13   14   52   53
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   19
CONECT   18   54   55
CONECT   19   20   36   56
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   24   35
CONECT   23   61   62   63
CONECT   24   25   30   64
CONECT   25   26   29   29
CONECT   26   27   27   65
CONECT   27   28   66
CONECT   28   29
CONECT   29   67
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   35   68
CONECT   34   35
CONECT   35   36
CONECT   36   37
CONECT   37   69   70   71
END

HMDB0035079
     RDKit          3D
(7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide
 71 77  0  0  0  0  0  0  0  0999 V2000
   -0.9004    5.2086   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2871    3.8267    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    3.5551    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    2.7089   -0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    1.4003   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766    0.6940   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -0.6880   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256   -0.9860   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -0.8565   -2.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    0.0330    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -2.2716   -0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -2.8760    0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -2.5546    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -1.5043    2.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.3957    3.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -0.6989    1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -1.1707    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344   -2.6759    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.7985    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013   -1.4597    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -1.3471    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -0.0350   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -0.3435   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    0.4958    0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984   -0.3653    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -1.6202   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -1.9023   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021   -0.8482    0.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361    0.0986    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1146    1.7432   -0.3355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    2.3255   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734    2.8705   -2.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    2.2793   -0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    1.5564   -1.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    0.9821   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1187    0.6718    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    1.0436    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    5.9446    0.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    5.5053    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    5.2151   -1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    1.4516    0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    0.7559   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    1.2842   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415   -1.3660   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386   -1.2350   -2.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114   -1.3920   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    0.2205   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591   -0.4786    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    0.8516   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210    0.4970    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -3.9879    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7459   -2.2860    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460   -3.4539    2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -3.1704    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385   -3.1575   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -1.0455   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -1.0784    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216   -2.5321    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.6595    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -2.1682   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    0.4230   -2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -0.3593   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -1.3062   -2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.7550    1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -2.2893   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9543   -2.8327   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3824    1.0570    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    3.2589   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.9134    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    2.1133    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    0.4565    2.5733 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
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36  5  1  0
 17  7  1  0
 36 19  1  0
 18 12  1  0
 35 22  1  0
 29 25  2  0
 35 33  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 26 65  1  0
 27 66  1  0
 29 67  1  0
 33 68  1  0
 37 69  1  0
 37 70  1  0
 37 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(7a,10b)-1(10->19)-abeo-7-acetoxyisoobacun-3,10-olide	Generator
(7Α,10β)-1(10->19)-abeo-7-acetoxyisoobacun-3,10-olide	Generator
6-(Furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹.0⁹,¹¹]docosan-13-yl acetic acid	HMDB

Chemical Formula

C₂₈H₃₄O₉

Average Molecular Weight

514.5642

Monoisotopic Molecular Weight

514.220282686

IUPAC Name

6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹.0⁹,¹¹]docosan-13-yl acetate

Traditional Name

6-(furan-3-yl)-5,12,16,16-tetramethyl-8,20-dioxo-7,10,17,21-tetraoxahexacyclo[16.3.1.0¹,¹⁵.0²,¹².0⁵,¹¹.0⁹,¹¹]docosan-13-yl acetate

CAS Registry Number

85643-98-7

SMILES

CC(=O)OC1CC2C(C)(C)OC3CC(=O)OC2(C3)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1

InChI Identifier

InChI=1S/C28H34O9/c1-14(29)33-19-11-18-24(2,3)35-16-10-20(30)36-27(18,12-16)17-6-8-25(4)21(15-7-9-32-13-15)34-23(31)22-28(25,37-22)26(17,19)5/h7,9,13,16-19,21-22H,6,8,10-12H2,1-5H3

InChI Key

MZPMDBUZYDUIEJ-UHFFFAOYSA-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
Pyran
Oxane
Heteroaromatic compound
Furan
Carboxylic acid ester
Lactone
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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: HMDB0035079)

Source

Endogenous

Endogenous (HMDB: HMDB0035079)

Plant

Plant (HMDB: HMDB0035079)

Exogenous

Food

Food (HMDB: HMDB0035079)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0035079)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035079)

Role

Biological role

Energy source (HMDB: HMDB0035079)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035079)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	271 - 274 °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	0.056 g/L	ALOGPS
logP	3.75	ALOGPS
logP	2.34	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	113.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	124.66 m³·mol⁻¹	ChemAxon
Polarizability	52.61 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]+	216.153	31661259
DarkChem	[M-H]-	208.552	31661259
DeepCCS	[M-2H]-	242.097	30932474
DeepCCS	[M+Na]+	217.587	30932474
AllCCS	[M+H]+	216.2	32859911
AllCCS	[M+H-H2O]+	214.5	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.2	32859911
AllCCS	[M-H]-	222.7	32859911
AllCCS	[M+Na-2H]-	224.2	32859911
AllCCS	[M+HCOO]-	225.9	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.	7.69 minutes	32390414
Predicted by Siyang on May 30, 2022	16.2771 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3064.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	221.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	117.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	893.4 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	965.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1305.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	483.0 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	1770.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	596.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	396.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	226.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	245.4 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	9.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide	CC(=O)OC1CC2C(C)(C)OC3CC(=O)OC2(C3)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1	4568.9	Standard polar	33892256
(7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide	CC(=O)OC1CC2C(C)(C)OC3CC(=O)OC2(C3)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1	3342.0	Standard non polar	33892256
(7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide	CC(=O)OC1CC2C(C)(C)OC3CC(=O)OC2(C3)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1	4170.7	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,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-5022900000-b7fbc5ec1de4743526a4	2017-09-01	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,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 10V, Positive-QTOF	splash10-014i-0000940000-095fd2cacbe09eb9a2d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 20V, Positive-QTOF	splash10-0avj-0012900000-31a48495c4df20cafaf7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 40V, Positive-QTOF	splash10-052k-9231300000-09b4d5e178e10a65475d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 10V, Negative-QTOF	splash10-02t9-1000920000-b58e7b0d0480721d62ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 20V, Negative-QTOF	splash10-07ov-4000910000-12013784125326396c7c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 40V, Negative-QTOF	splash10-052g-9000500000-dd3ca423c5f59644ecaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 10V, Negative-QTOF	splash10-08fr-5000090000-5b6cfacf4ef1371ce826	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 20V, Negative-QTOF	splash10-03di-2000490000-67f907215507017fdb63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 40V, Negative-QTOF	splash10-03di-2001690000-bffd4e46c6f780fb5625	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 10V, Positive-QTOF	splash10-014i-0000490000-96a9211ee9724d0ff921	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 20V, Positive-QTOF	splash10-0a4i-0010910000-e74298db5d1b03dd1cee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide 40V, Positive-QTOF	splash10-07vi-1110920000-9857514aef64244226f8	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

FDB013703

KNApSAcK ID

Not Available

Chemspider ID

35013839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751661

PDB ID

Not Available

ChEBI ID

188275

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1847551

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,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide (HMDB0035079)

MOL for HMDB0035079 ((7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide)

3D MOL for HMDB0035079 ((7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide)

3D SDF for HMDB0035079 ((7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide)

3D-SDF for HMDB0035079 ((7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide)

PDB for HMDB0035079 ((7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide)

3D PDB for HMDB0035079 ((7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide)

SMILES for HMDB0035079 ((7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide)

INCHI for HMDB0035079 ((7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide)

Structure for HMDB0035079 ((7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide)

3D Structure for HMDB0035079 ((7alpha,10beta)-1(10->19)-Abeo-7-acetoxyisoobacun-3,10-olide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra