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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:44:20 UTC

Update Date

2022-03-07 02:55:21 UTC

HMDB ID

HMDB0037487

Secondary Accession Numbers

HMDB37487

Metabolite Identification

Common Name

Poncirin

Description

Poncirin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Poncirin is found, on average, in the highest concentration within grapefruits (Citrus X paradisi) and grapefruit/pummelo hybrids (Citrus paradisi X Citrus maxima). Poncirin has also been detected, but not quantified in, a few different foods, such as citrus, lemons (Citrus limon), and sweet oranges (Citrus sinensis). This could make poncirin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Poncirin.

Structure

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

  Mrv0541 05061309482D          

 42 46  0  0  0  0            999 V2000
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    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 28  1  0  0  0  0
 42 26  1  0  0  0  0
 42 27  1  0  0  0  0
M  END

HMDB0037487
     RDKit          3D
Poncirin
 76 80  0  0  0  0  0  0  0  0999 V2000
    8.2857    5.3920    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    4.0308    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4310   -0.1569   -2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8442   -1.0932   -3.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 75  1  0
 42 76  1  0
M  END

  Mrv0541 05061309482D          

 42 46  0  0  0  0            999 V2000
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   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 11  1  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  2  0  0  0  0
 19 10  1  0  0  0  0
 20 15  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 10  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  2  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37  2  1  0  0  0  0
 37 13  1  0  0  0  0
 38 11  1  0  0  0  0
 38 27  1  0  0  0  0
 39 14  1  0  0  0  0
 39 28  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
 41 28  1  0  0  0  0
 42 26  1  0  0  0  0
 42 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037487

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3

> <INCHI_KEY>
NLAWPKPYBMEWIR-UHFFFAOYSA-N

> <FORMULA>
C28H34O14

> <MOLECULAR_WEIGHT>
594.5612

> <EXACT_MASS>
594.194855796

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.975871802918995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
-0.010991665999998818

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.101452343027857

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83665522088614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092569339441

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999995

> <JCHEM_REFRACTIVITY>
138.78609999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
poncirin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037487
     RDKit          3D
Poncirin
 76 80  0  0  0  0  0  0  0  0999 V2000
    8.2857    5.3920    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    4.0308    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    3.0651   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334    3.3233   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130    2.3476   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    1.0241   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4310   -0.1569   -2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -0.7817   -2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.0932   -3.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4717   -0.8415    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3991   -0.6300   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.0378   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2777    2.5648   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405   -1.0227   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -0.6717   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    0.8898   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -2.6320   -3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -2.4999   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -2.6851    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -4.6353    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -5.4264    3.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -6.1179    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788   -6.3522    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -3.6359    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -4.1801    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -2.3879    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -1.8291    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -0.7657    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.7421    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761    2.9628    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860    4.1664    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5017    2.5733   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068    2.9067    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    3.1071   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    4.2743   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    1.1177   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    2.6016   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    0.0623   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    2.6410    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.5598    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -0.2587   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432    1.4741   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 26 17  1  0
 36 28  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
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  7 48  1  0
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 13 51  1  0
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 17 53  1  0
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 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 41 75  1  0
 42 76  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      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   37                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   13                                                       
CONECT    6    4   13                                                       
CONECT    7   14   15                                                       
CONECT    8   14   18                                                       
CONECT    9   16   17                                                       
CONECT   10   19   29                                                       
CONECT   11    1   21   38                                                  
CONECT   12    3    4   17                                                  
CONECT   13    5    6   37                                                  
CONECT   14    7    8   39                                                  
CONECT   15    7   20   30                                                  
CONECT   16    9   20   31                                                  
CONECT   17    9   12   40                                                  
CONECT   18    8   20   40                                                  
CONECT   19   10   22   41                                                  
CONECT   20   15   16   18                                                  
CONECT   21   11   23   32                                                  
CONECT   22   19   24   33                                                  
CONECT   23   21   25   34                                                  
CONECT   24   22   26   35                                                  
CONECT   25   23   27   36                                                  
CONECT   26   24   28   42                                                  
CONECT   27   25   38   42                                                  
CONECT   28   26   39   41                                                  
CONECT   29   10                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37    2   13                                                       
CONECT   38   11   27                                                       
CONECT   39   14   28                                                       
CONECT   40   17   18                                                       
CONECT   41   19   28                                                       
CONECT   42   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0037487
HETATM    1  C1  UNL     1       8.286   5.392   0.226  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.539   4.031   0.040  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.582   3.065  -0.221  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.233   3.323  -0.334  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.313   2.348  -0.593  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.710   1.024  -0.756  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.734  -0.059  -1.038  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.431  -0.157  -2.499  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.123  -0.782  -2.780  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.844  -1.093  -3.951  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.133  -1.057  -1.748  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.971  -1.724  -2.051  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.708  -2.151  -3.335  1.00  0.00           O  
HETATM   14  C11 UNL     1       0.058  -1.968  -1.057  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.266  -1.567   0.233  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.605  -1.784   1.246  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.829  -2.399   1.167  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.799  -3.552   1.969  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.841  -4.404   1.595  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.725  -5.646   2.430  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.732  -6.564   2.128  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.124  -3.684   1.890  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.849  -4.406   2.859  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.954  -2.299   2.411  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.211  -1.652   2.320  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.961  -1.484   1.649  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.472  -0.841   0.540  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.277   0.537   0.595  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.536   1.134   0.606  1.00  0.00           O  
HETATM   30  C20 UNL     1      -4.445   2.510   0.408  1.00  0.00           C  
HETATM   31  C21 UNL     1      -5.826   3.089   0.600  1.00  0.00           C  
HETATM   32  C22 UNL     1      -3.955   2.862  -0.962  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.160   4.023  -0.945  1.00  0.00           O  
HETATM   34  C23 UNL     1      -3.162   1.761  -1.600  1.00  0.00           C  
HETATM   35  O12 UNL     1      -2.225   2.361  -2.462  1.00  0.00           O  
HETATM   36  C24 UNL     1      -2.446   0.950  -0.571  1.00  0.00           C  
HETATM   37  O13 UNL     1      -1.316   1.694  -0.158  1.00  0.00           O  
HETATM   38  C25 UNL     1       1.475  -0.883   0.507  1.00  0.00           C  
HETATM   39  C26 UNL     1       2.399  -0.630  -0.475  1.00  0.00           C  
HETATM   40  O14 UNL     1       3.588   0.038  -0.233  1.00  0.00           O  
HETATM   41  C27 UNL     1       7.069   0.778  -0.640  1.00  0.00           C  
HETATM   42  C28 UNL     1       7.998   1.755  -0.380  1.00  0.00           C  
HETATM   43  H1  UNL     1       8.139   5.961  -0.704  1.00  0.00           H  
HETATM   44  H2  UNL     1       9.064   5.872   0.838  1.00  0.00           H  
HETATM   45  H3  UNL     1       7.328   5.495   0.812  1.00  0.00           H  
HETATM   46  H4  UNL     1       5.926   4.361  -0.206  1.00  0.00           H  
HETATM   47  H5  UNL     1       4.278   2.565  -0.677  1.00  0.00           H  
HETATM   48  H6  UNL     1       5.240  -1.023  -0.741  1.00  0.00           H  
HETATM   49  H7  UNL     1       5.199  -0.672  -3.093  1.00  0.00           H  
HETATM   50  H8  UNL     1       4.352   0.890  -2.912  1.00  0.00           H  
HETATM   51  H9  UNL     1      -0.137  -2.632  -3.535  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.851  -2.500  -1.336  1.00  0.00           H  
HETATM   53  H11 UNL     1      -2.086  -2.685   0.136  1.00  0.00           H  
HETATM   54  H12 UNL     1      -2.832  -4.635   0.513  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.783  -5.426   3.495  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.713  -6.118   2.259  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.179  -6.352   1.277  1.00  0.00           H  
HETATM   58  H16 UNL     1      -4.813  -3.636   1.000  1.00  0.00           H  
HETATM   59  H17 UNL     1      -4.447  -4.180   3.751  1.00  0.00           H  
HETATM   60  H18 UNL     1      -3.680  -2.388   3.494  1.00  0.00           H  
HETATM   61  H19 UNL     1      -5.566  -1.829   1.409  1.00  0.00           H  
HETATM   62  H20 UNL     1      -2.510  -0.766   2.378  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.734   0.742   1.557  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.776   2.963   1.175  1.00  0.00           H  
HETATM   65  H23 UNL     1      -5.786   4.166   0.339  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.502   2.573  -0.114  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.207   2.907   1.630  1.00  0.00           H  
HETATM   68  H26 UNL     1      -4.806   3.107  -1.662  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.055   4.274  -1.909  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.866   1.118  -2.156  1.00  0.00           H  
HETATM   71  H29 UNL     1      -2.751   2.602  -3.273  1.00  0.00           H  
HETATM   72  H30 UNL     1      -2.008   0.062  -1.120  1.00  0.00           H  
HETATM   73  H31 UNL     1      -1.540   2.641   0.014  1.00  0.00           H  
HETATM   74  H32 UNL     1       1.666  -0.560   1.499  1.00  0.00           H  
HETATM   75  H33 UNL     1       7.379  -0.259  -0.768  1.00  0.00           H  
HETATM   76  H34 UNL     1       9.043   1.474  -0.305  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   41
CONECT    7    8   40   48
CONECT    8    9   49   50
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   51
CONECT   14   15   15   52
CONECT   15   16   38
CONECT   16   17
CONECT   17   18   26   53
CONECT   18   19
CONECT   19   20   22   54
CONECT   20   21   55   56
CONECT   21   57
CONECT   22   23   24   58
CONECT   23   59
CONECT   24   25   26   60
CONECT   25   61
CONECT   26   27   62
CONECT   27   28
CONECT   28   29   36   63
CONECT   29   30
CONECT   30   31   32   64
CONECT   31   65   66   67
CONECT   32   33   34   68
CONECT   33   69
CONECT   34   35   36   70
CONECT   35   71
CONECT   36   37   72
CONECT   37   73
CONECT   38   39   39   74
CONECT   39   40
CONECT   41   42   42   75
CONECT   42   76
END

HMDB0037487
     RDKit          3D
Poncirin
 76 80  0  0  0  0  0  0  0  0999 V2000
    8.2857    5.3920    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392    4.0308    0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    3.0651   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334    3.3233   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130    2.3476   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    1.0241   -0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7339   -0.0587   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.1569   -2.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233   -0.7817   -2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.0932   -3.9515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327   -1.0569   -1.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -1.7238   -2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -2.1513   -3.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -1.9679   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.5673    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -1.7837    1.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -2.3988    1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -3.5521    1.9686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -4.4040    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -5.6462    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -6.5643    2.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -3.6839    1.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495   -4.4060    2.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -2.2992    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -1.6522    2.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -1.4838    1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -0.8415    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765    0.5370    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356    1.1343    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450    2.5104    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261    3.0887    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    2.8615   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597    4.0229   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.7606   -1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252    2.3609   -2.4617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462    0.9505   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    1.6935   -0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.8828    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -0.6300   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    0.0378   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0692    0.7778   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9981    1.7551   -0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    5.9611   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636    5.8719    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    5.4948    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9262    4.3608   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2777    2.5648   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405   -1.0227   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988   -0.6717   -3.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519    0.8898   -2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -2.6320   -3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -2.4999   -1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859   -2.6851    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -4.6353    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -5.4264    3.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127   -6.1179    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1788   -6.3522    1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128   -3.6359    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -4.1801    3.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6803   -2.3879    3.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -1.8291    1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100   -0.7657    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.7421    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761    2.9628    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860    4.1664    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5017    2.5733   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2068    2.9067    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057    3.1071   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    4.2743   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665    1.1177   -2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    2.6016   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    0.0623   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5399    2.6410    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.5598    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -0.2587   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432    1.4741   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 26 17  1  0
 36 28  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 28 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 41 75  1  0
 42 76  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Citrifolioside	HMDB
Isosakuranetin 7-O-neohesperidoside	HMDB
Isosakuranetin-7-neohesperidoside	HMDB
Isosakuranetin-7-O-beta-D-neohesperidoside	HMDB
Poncirin	MeSH

Chemical Formula

C₂₈H₃₄O₁₄

Average Molecular Weight

594.5612

Monoisotopic Molecular Weight

594.194855796

IUPAC Name

7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

poncirin

CAS Registry Number

14941-08-3

SMILES

COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3

InChI Key

NLAWPKPYBMEWIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037487)
Cytoplasm (HMDB: HMDB0037487)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037487)

Source

Exogenous

Exogenous (HMDB: HMDB0037487)

Food

Food (HMDB: HMDB0037487)

Fruit

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0037487)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037487)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 - 211 °C	Not Available
Boiling Point	900.10 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	611.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.390 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.32 g/L	ALOGPS
logP	-0.13	ALOGPS
logP	-0.011	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	138.79 m³·mol⁻¹	ChemAxon
Polarizability	59.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.959	31661259
DarkChem	[M-H]-	226.893	31661259
DeepCCS	[M+H]+	228.383	30932474
DeepCCS	[M-H]-	225.988	30932474
DeepCCS	[M-2H]-	258.872	30932474
DeepCCS	[M+Na]+	234.296	30932474
AllCCS	[M+H]+	233.7	32859911
AllCCS	[M+H-H2O]+	232.5	32859911
AllCCS	[M+NH4]+	234.8	32859911
AllCCS	[M+Na]+	235.1	32859911
AllCCS	[M-H]-	225.5	32859911
AllCCS	[M+Na-2H]-	228.0	32859911
AllCCS	[M+HCOO]-	230.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Poncirin	COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	5237.7	Standard polar	33892256
Poncirin	COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	4823.1	Standard non polar	33892256
Poncirin	COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1	5275.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Poncirin,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5132.2	Semi standard non polar	33892256
Poncirin,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5147.3	Semi standard non polar	33892256
Poncirin,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5107.5	Semi standard non polar	33892256
Poncirin,1TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5131.6	Semi standard non polar	33892256
Poncirin,1TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5118.0	Semi standard non polar	33892256
Poncirin,1TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5073.2	Semi standard non polar	33892256
Poncirin,1TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5080.1	Semi standard non polar	33892256
Poncirin,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5067.9	Semi standard non polar	33892256
Poncirin,2TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4986.3	Semi standard non polar	33892256
Poncirin,2TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5012.8	Semi standard non polar	33892256
Poncirin,2TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5038.5	Semi standard non polar	33892256
Poncirin,2TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5010.4	Semi standard non polar	33892256
Poncirin,2TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4952.4	Semi standard non polar	33892256
Poncirin,2TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4980.9	Semi standard non polar	33892256
Poncirin,2TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5027.4	Semi standard non polar	33892256
Poncirin,2TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4969.7	Semi standard non polar	33892256
Poncirin,2TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4989.8	Semi standard non polar	33892256
Poncirin,2TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5000.3	Semi standard non polar	33892256
Poncirin,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5042.3	Semi standard non polar	33892256
Poncirin,2TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4993.6	Semi standard non polar	33892256
Poncirin,2TMS,isomer #21	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4984.1	Semi standard non polar	33892256
Poncirin,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5057.5	Semi standard non polar	33892256
Poncirin,2TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5048.7	Semi standard non polar	33892256
Poncirin,2TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4982.9	Semi standard non polar	33892256
Poncirin,2TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	5013.9	Semi standard non polar	33892256
Poncirin,2TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5065.1	Semi standard non polar	33892256
Poncirin,2TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5063.7	Semi standard non polar	33892256
Poncirin,2TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5043.0	Semi standard non polar	33892256
Poncirin,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4960.2	Semi standard non polar	33892256
Poncirin,3TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4923.4	Semi standard non polar	33892256
Poncirin,3TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4846.3	Semi standard non polar	33892256
Poncirin,3TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4876.2	Semi standard non polar	33892256
Poncirin,3TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4881.0	Semi standard non polar	33892256
Poncirin,3TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4898.3	Semi standard non polar	33892256
Poncirin,3TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4868.4	Semi standard non polar	33892256
Poncirin,3TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	4969.7	Semi standard non polar	33892256
Poncirin,3TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4947.5	Semi standard non polar	33892256
Poncirin,3TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4877.4	Semi standard non polar	33892256
Poncirin,3TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4923.9	Semi standard non polar	33892256
Poncirin,3TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4933.0	Semi standard non polar	33892256
Poncirin,3TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4921.1	Semi standard non polar	33892256
Poncirin,3TMS,isomer #21	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4848.5	Semi standard non polar	33892256
Poncirin,3TMS,isomer #22	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4883.9	Semi standard non polar	33892256
Poncirin,3TMS,isomer #23	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4886.9	Semi standard non polar	33892256
Poncirin,3TMS,isomer #24	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4895.3	Semi standard non polar	33892256
Poncirin,3TMS,isomer #25	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4874.1	Semi standard non polar	33892256
Poncirin,3TMS,isomer #26	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4907.9	Semi standard non polar	33892256
Poncirin,3TMS,isomer #27	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4852.4	Semi standard non polar	33892256
Poncirin,3TMS,isomer #28	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4881.5	Semi standard non polar	33892256
Poncirin,3TMS,isomer #29	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4859.7	Semi standard non polar	33892256
Poncirin,3TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4939.8	Semi standard non polar	33892256
Poncirin,3TMS,isomer #30	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4869.5	Semi standard non polar	33892256
Poncirin,3TMS,isomer #31	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4853.9	Semi standard non polar	33892256
Poncirin,3TMS,isomer #32	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4863.4	Semi standard non polar	33892256
Poncirin,3TMS,isomer #33	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4873.6	Semi standard non polar	33892256
Poncirin,3TMS,isomer #34	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4857.4	Semi standard non polar	33892256
Poncirin,3TMS,isomer #35	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4891.6	Semi standard non polar	33892256
Poncirin,3TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4857.8	Semi standard non polar	33892256
Poncirin,3TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4899.5	Semi standard non polar	33892256
Poncirin,3TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4915.6	Semi standard non polar	33892256
Poncirin,3TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4920.0	Semi standard non polar	33892256
Poncirin,3TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4845.8	Semi standard non polar	33892256
Poncirin,3TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4878.9	Semi standard non polar	33892256
Poncirin,4TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4822.5	Semi standard non polar	33892256
Poncirin,4TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4733.2	Semi standard non polar	33892256
Poncirin,4TMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4776.8	Semi standard non polar	33892256
Poncirin,4TMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4704.8	Semi standard non polar	33892256
Poncirin,4TMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4730.9	Semi standard non polar	33892256
Poncirin,4TMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4739.2	Semi standard non polar	33892256
Poncirin,4TMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4743.9	Semi standard non polar	33892256
Poncirin,4TMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4716.5	Semi standard non polar	33892256
Poncirin,4TMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4729.7	Semi standard non polar	33892256
Poncirin,4TMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4736.1	Semi standard non polar	33892256
Poncirin,4TMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4708.8	Semi standard non polar	33892256
Poncirin,4TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4816.5	Semi standard non polar	33892256
Poncirin,4TMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4759.5	Semi standard non polar	33892256
Poncirin,4TMS,isomer #21	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4823.8	Semi standard non polar	33892256
Poncirin,4TMS,isomer #22	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4743.4	Semi standard non polar	33892256
Poncirin,4TMS,isomer #23	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4786.9	Semi standard non polar	33892256
Poncirin,4TMS,isomer #24	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4757.9	Semi standard non polar	33892256
Poncirin,4TMS,isomer #25	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4761.7	Semi standard non polar	33892256
Poncirin,4TMS,isomer #26	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4742.2	Semi standard non polar	33892256
Poncirin,4TMS,isomer #27	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4740.5	Semi standard non polar	33892256
Poncirin,4TMS,isomer #28	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4744.9	Semi standard non polar	33892256
Poncirin,4TMS,isomer #29	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4717.8	Semi standard non polar	33892256
Poncirin,4TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4742.0	Semi standard non polar	33892256
Poncirin,4TMS,isomer #30	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4769.4	Semi standard non polar	33892256
Poncirin,4TMS,isomer #31	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4719.3	Semi standard non polar	33892256
Poncirin,4TMS,isomer #32	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4730.7	Semi standard non polar	33892256
Poncirin,4TMS,isomer #33	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4703.4	Semi standard non polar	33892256
Poncirin,4TMS,isomer #34	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4741.8	Semi standard non polar	33892256
Poncirin,4TMS,isomer #35	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	4735.2	Semi standard non polar	33892256
Poncirin,4TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4770.9	Semi standard non polar	33892256
Poncirin,4TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4800.8	Semi standard non polar	33892256
Poncirin,4TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4726.5	Semi standard non polar	33892256
Poncirin,4TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4753.1	Semi standard non polar	33892256
Poncirin,4TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4758.6	Semi standard non polar	33892256
Poncirin,4TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	4758.8	Semi standard non polar	33892256
Poncirin,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5372.9	Semi standard non polar	33892256
Poncirin,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5372.6	Semi standard non polar	33892256
Poncirin,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5367.8	Semi standard non polar	33892256
Poncirin,1TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5388.7	Semi standard non polar	33892256
Poncirin,1TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5374.5	Semi standard non polar	33892256
Poncirin,1TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5338.6	Semi standard non polar	33892256
Poncirin,1TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5336.7	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5487.3	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5441.0	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #11	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5436.3	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #12	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5481.7	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #13	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5472.4	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #14	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5427.6	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #15	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5424.5	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #16	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5489.4	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #17	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5446.3	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #18	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5439.6	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #19	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	5454.3	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5487.2	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #20	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5439.6	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #21	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	5425.5	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5500.0	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5489.0	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5446.7	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5440.5	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5491.2	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4OC4OC(C)C(O)C(O)C4O)C=C3O2)C=C1	5500.9	Semi standard non polar	33892256
Poncirin,2TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4OC4OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5483.1	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 - Poncirin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05e9-8310290000-4a92e770044580f5b99b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (1 TMS) - 70eV, Positive	splash10-0kft-9411028000-cfd8a1a444755591080a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS ("Poncirin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Poncirin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Negative-QTOF	splash10-000l-0090070000-cd70cbd83be3657df99b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-000i-0090000000-635c5c612e24ff4fb8fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-000i-0090000000-8a594ae44fc349a7149e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-000i-0192310000-b69c4121876f08ebb92a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-01p9-0980000000-ec9bdff42a6a44d921b9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-0006-0000090000-755b62dd618bced31090	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-01p9-0890000000-b10f435ce4a144661ea3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-0006-0000090000-5d78b1bcf00e3f070c4f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-000l-0090070000-f5e6aad28ee60dd0d2c6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-000i-0090000000-fd30deddbc4141dc1c77	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-000l-0090080000-5800e362c4c6945f21fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-000l-0090070000-1f5020516fd5c2d03123	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-000i-0192310000-b4eff152b4197ed7b7b2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-0006-0000090000-61dd91fcea26b967391e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Poncirin 6V, Positive-QTOF	splash10-0gw0-0890000000-0e908253c5e5ba23e007	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poncirin 10V, Positive-QTOF	splash10-000j-0390740000-ebdf2b541938ee7fc54f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poncirin 20V, Positive-QTOF	splash10-000i-0390200000-00780575c43d68af93fb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poncirin 40V, Positive-QTOF	splash10-000i-1981000000-7046babfc8df802420c3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poncirin 10V, Negative-QTOF	splash10-01rg-3682790000-af3847bffd5868753c94	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poncirin 20V, Negative-QTOF	splash10-01pa-2791410000-1363f744156e353ef70a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poncirin 40V, Negative-QTOF	splash10-000i-6590000000-03633ebbf3720e7b52e6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poncirin 10V, Negative-QTOF	splash10-0006-0030090000-d6a5cf4c786068643d09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poncirin 20V, Negative-QTOF	splash10-000l-0190070000-2d35a20054000a9231ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poncirin 40V, Negative-QTOF	splash10-0f80-0970020000-e277effb9cf7acc7b4ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Poncirin 10V, Positive-QTOF	splash10-000b-0080950000-1a2f0a20af4ac007f8a7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Poncirin

METLIN ID

Not Available

PubChem Compound

4463283

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1699231

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kim JB, Han AR, Park EY, Kim JY, Cho W, Lee J, Seo EK, Lee KT: Inhibition of LPS-induced iNOS, COX-2 and cytokines expression by poncirin through the NF-kappaB inactivation in RAW 264.7 macrophage cells. Biol Pharm Bull. 2007 Dec;30(12):2345-51. [PubMed:18057724 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Poncirin (HMDB0037487)

MOL for HMDB0037487 (Poncirin)

3D MOL for HMDB0037487 (Poncirin)

3D SDF for HMDB0037487 (Poncirin)

3D-SDF for HMDB0037487 (Poncirin)

PDB for HMDB0037487 (Poncirin)

3D PDB for HMDB0037487 (Poncirin)

SMILES for HMDB0037487 (Poncirin)

INCHI for HMDB0037487 (Poncirin)

Structure for HMDB0037487 (Poncirin)

3D Structure for HMDB0037487 (Poncirin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra