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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:54 UTC

Update Date

2022-03-07 02:52:11 UTC

HMDB ID

HMDB0029517

Secondary Accession Numbers

HMDB29517

Metabolite Identification

Common Name

Limocitrin 3-glucoside

Description

Limocitrin 3-glucoside belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. Limocitrin 3-glucoside has been detected, but not quantified in, citrus and lemons (Citrus limon). This could make limocitrin 3-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Limocitrin 3-glucoside.

Structure

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

  Mrv0541 05061304482D          

 36 39  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
   -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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  2  0  0  0  0
 21 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32  1  1  0  0  0  0
 32 12  1  0  0  0  0
 33  2  1  0  0  0  0
 33 20  1  0  0  0  0
 34 13  1  0  0  0  0
 34 23  1  0  0  0  0
 35 19  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END

HMDB0029517
     RDKit          3D
Limocitrin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.1562   -0.3650   -4.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -1.5802   -4.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -1.5942   -2.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -0.5359   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.6050   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    0.5975   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    1.7745   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    2.9307   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    4.0878   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    4.0044   -2.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    4.0399   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    5.3113   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    6.4549   -1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    5.4451    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    4.2687    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    4.4418    2.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    3.0423    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.8688    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    1.8425    2.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    0.6409    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -0.5273    1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.1314    1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -2.3759    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -2.7144    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -3.9309    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -3.6942   -1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -2.8646    2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -3.9620    2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -1.6160    3.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.5092    2.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -1.2885    3.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -2.4323    3.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -1.7769   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -2.8765   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -2.7916   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -3.8970   -2.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -0.1420   -4.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    0.4120   -4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -0.4035   -5.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    0.4224   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    5.0283   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    3.8663   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    3.2830   -2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514    6.3426   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    6.4172    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    3.8024    3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -0.4809    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -1.8749    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -4.7885    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -4.2826   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -2.7231   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -2.9555    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326   -4.7579    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -1.7087    4.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372   -0.0567    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -0.4003    3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -3.0576    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.9426    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -3.8232   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -3.8582   -3.8871 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 20  6  2  0
 31 22  1  0
 17  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
M  END

  Mrv0541 05061304482D          

 36 39  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
   -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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  2  0  0  0  0
 21 14  2  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
 24  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  2  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32  1  1  0  0  0  0
 32 12  1  0  0  0  0
 33  2  1  0  0  0  0
 33 20  1  0  0  0  0
 34 13  1  0  0  0  0
 34 23  1  0  0  0  0
 35 19  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 36 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029517

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O13/c1-32-12-5-8(3-4-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3

> <INCHI_KEY>
XZGXHUKLGCOGII-UHFFFAOYSA-N

> <FORMULA>
C23H24O13

> <MOLECULAR_WEIGHT>
508.4289

> <EXACT_MASS>
508.121690854

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
48.251640843228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.156612505666667

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.927209814204318

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.96213110131151

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999993

> <JCHEM_REFRACTIVITY>
120.22099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029517
     RDKit          3D
Limocitrin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.1562   -0.3650   -4.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -1.5802   -4.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -1.5942   -2.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -0.5359   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.6050   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    0.5975   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    1.7745   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    2.9307   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    4.0878   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    4.0044   -2.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    4.0399   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    5.3113   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    6.4549   -1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    5.4451    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    4.2687    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    4.4418    2.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    3.0423    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.8688    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    1.8425    2.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    0.6409    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -0.5273    1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.1314    1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -2.3759    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -2.7144    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -3.9309    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -3.6942   -1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -2.8646    2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -3.9620    2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -1.6160    3.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.5092    2.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -1.2885    3.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -2.4323    3.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -1.7769   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -2.8765   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -2.7916   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -3.8970   -2.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -0.1420   -4.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    0.4120   -4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -0.4035   -5.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    0.4224   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    5.0283   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    3.8663   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    3.2830   -2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514    6.3426   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    6.4172    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    3.8024    3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -0.4809    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -1.8749    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -4.7885    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -4.2826   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -2.7231   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -2.9555    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326   -4.7579    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -1.7087    4.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372   -0.0567    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -0.4003    3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -3.0576    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.9426    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -3.8232   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -3.8582   -3.8871 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 20  6  2  0
 31 22  1  0
 17  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  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   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   33                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    8   12                                                       
CONECT    6   10   11                                                       
CONECT    7   13   24                                                       
CONECT    8    3    5   19                                                  
CONECT    9    4   12   25                                                  
CONECT   10    6   14   26                                                  
CONECT   11    6   20   27                                                  
CONECT   12    5    9   32                                                  
CONECT   13    7   15   34                                                  
CONECT   14   10   16   21                                                  
CONECT   15   13   17   28                                                  
CONECT   16   14   22   29                                                  
CONECT   17   15   18   30                                                  
CONECT   18   17   23   31                                                  
CONECT   19    8   22   35                                                  
CONECT   20   11   21   33                                                  
CONECT   21   14   20   35                                                  
CONECT   22   16   19   36                                                  
CONECT   23   18   34   36                                                  
CONECT   24    7                                                            
CONECT   25    9                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   18                                                            
CONECT   32    1   12                                                       
CONECT   33    2   20                                                       
CONECT   34   13   23                                                       
CONECT   35   19   21                                                       
CONECT   36   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0029517
HETATM    1  C1  UNL     1      -2.156  -0.365  -4.959  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.341  -1.580  -4.247  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.080  -1.594  -2.888  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.638  -0.536  -2.150  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.387  -0.605  -0.767  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.982   0.597  -0.056  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.195   1.775  -0.659  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.888   2.931  -0.139  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.154   4.088  -0.856  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.750   4.004  -2.132  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.145   4.040  -2.197  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.837   5.311  -0.320  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.130   6.455  -1.095  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.257   5.445   0.918  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.014   4.269   1.645  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.589   4.442   2.864  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.305   3.042   1.103  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.059   1.869   1.769  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.459   1.843   2.890  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.409   0.641   1.159  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.120  -0.527   1.872  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.163  -1.131   1.787  1.00  0.00           C  
HETATM   23  O8  UNL     1       1.186  -2.376   1.212  1.00  0.00           O  
HETATM   24  C16 UNL     1       2.506  -2.714   0.943  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.514  -3.931   0.071  1.00  0.00           C  
HETATM   26  O9  UNL     1       1.852  -3.694  -1.144  1.00  0.00           O  
HETATM   27  C18 UNL     1       3.319  -2.865   2.202  1.00  0.00           C  
HETATM   28  O10 UNL     1       2.962  -3.962   2.961  1.00  0.00           O  
HETATM   29  C19 UNL     1       3.209  -1.616   3.011  1.00  0.00           C  
HETATM   30  O11 UNL     1       3.777  -0.509   2.365  1.00  0.00           O  
HETATM   31  C20 UNL     1       1.728  -1.289   3.176  1.00  0.00           C  
HETATM   32  O12 UNL     1       1.168  -2.432   3.789  1.00  0.00           O  
HETATM   33  C21 UNL     1      -1.589  -1.777  -0.102  1.00  0.00           C  
HETATM   34  C22 UNL     1      -2.043  -2.877  -0.843  1.00  0.00           C  
HETATM   35  C23 UNL     1      -2.280  -2.792  -2.190  1.00  0.00           C  
HETATM   36  O13 UNL     1      -2.727  -3.897  -2.887  1.00  0.00           O  
HETATM   37  H1  UNL     1      -1.087  -0.142  -4.964  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.701   0.412  -4.362  1.00  0.00           H  
HETATM   39  H3  UNL     1      -2.548  -0.403  -5.982  1.00  0.00           H  
HETATM   40  H4  UNL     1      -1.467   0.422  -2.661  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.526   5.028  -2.556  1.00  0.00           H  
HETATM   42  H6  UNL     1      -3.600   3.866  -1.201  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.531   3.283  -2.913  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.551   6.343  -2.002  1.00  0.00           H  
HETATM   45  H9  UNL     1      -0.030   6.417   1.295  1.00  0.00           H  
HETATM   46  H10 UNL     1       0.862   3.802   3.534  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.871  -0.481   1.216  1.00  0.00           H  
HETATM   48  H12 UNL     1       2.964  -1.875   0.365  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.975  -4.788   0.534  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.532  -4.283  -0.190  1.00  0.00           H  
HETATM   51  H15 UNL     1       1.858  -2.723  -1.270  1.00  0.00           H  
HETATM   52  H16 UNL     1       4.390  -2.956   1.873  1.00  0.00           H  
HETATM   53  H17 UNL     1       2.733  -4.758   2.467  1.00  0.00           H  
HETATM   54  H18 UNL     1       3.615  -1.709   4.039  1.00  0.00           H  
HETATM   55  H19 UNL     1       4.437  -0.057   2.951  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.594  -0.400   3.823  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.809  -3.058   3.121  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.458  -1.943   0.963  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.202  -3.823  -0.298  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.915  -3.858  -3.887  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   40
CONECT    5    6   33   33
CONECT    6    7   20   20
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   12
CONECT   10   11
CONECT   11   41   42   43
CONECT   12   13   14   14
CONECT   13   44
CONECT   14   15   45
CONECT   15   16   17   17
CONECT   16   46
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22
CONECT   22   23   31   47
CONECT   23   24
CONECT   24   25   27   48
CONECT   25   26   49   50
CONECT   26   51
CONECT   27   28   29   52
CONECT   28   53
CONECT   29   30   31   54
CONECT   30   55
CONECT   31   32   56
CONECT   32   57
CONECT   33   34   58
CONECT   34   35   35   59
CONECT   35   36
CONECT   36   60
END

HMDB0029517
     RDKit          3D
Limocitrin 3-glucoside
 60 63  0  0  0  0  0  0  0  0999 V2000
   -2.1562   -0.3650   -4.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408   -1.5802   -4.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -1.5942   -2.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376   -0.5359   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.6050   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    0.5975   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    1.7745   -0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8877    2.9307   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    4.0878   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    4.0044   -2.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453    4.0399   -2.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367    5.3113   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    6.4549   -1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    5.4451    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142    4.2687    1.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    4.4418    2.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    3.0423    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    1.8688    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    1.8425    2.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    0.6409    1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -0.5273    1.8721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.1314    1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -2.3759    1.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -2.7144    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -3.9309    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520   -3.6942   -1.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -2.8646    2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -3.9620    2.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -1.6160    3.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -0.5092    2.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -1.2885    3.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -2.4323    3.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892   -1.7769   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -2.8765   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -2.7916   -2.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -3.8970   -2.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872   -0.1420   -4.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    0.4120   -4.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476   -0.4035   -5.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671    0.4224   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    5.0283   -2.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    3.8663   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312    3.2830   -2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514    6.3426   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    6.4172    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    3.8024    3.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -0.4809    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639   -1.8749    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -4.7885    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -4.2826   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -2.7231   -1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -2.9555    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326   -4.7579    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -1.7087    4.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372   -0.0567    2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -0.4003    3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -3.0576    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.9426    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -3.8232   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -3.8582   -3.8871 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
  5 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35  3  1  0
 20  6  2  0
 31 22  1  0
 17  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 16 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  1  0
 33 58  1  0
 34 59  1  0
 36 60  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₁₃

Average Molecular Weight

508.4289

Monoisotopic Molecular Weight

508.121690854

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

38836-51-0

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O

InChI Identifier

InChI=1S/C23H24O13/c1-32-12-5-8(3-4-9(12)25)19-22(36-23-18(31)17(30)15(28)13(7-24)34-23)16(29)14-10(26)6-11(27)20(33-2)21(14)35-19/h3-6,13,15,17-18,23-28,30-31H,7H2,1-2H3

InChI Key

XZGXHUKLGCOGII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

4p-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Methoxyphenol
1-benzopyran
Benzopyran
Dimethoxybenzene
M-dimethoxybenzene
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavone (CHEBI:69094 )
methoxyisoflavone (CHEBI:69094 )
Isoflavonoids (C17765 )
Isoflavonoids (LMPK12050069 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029517)
Cytoplasm (HMDB: HMDB0029517)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029517)

Source

Endogenous

Endogenous (HMDB: HMDB0029517)

Plant

Plant (HMDB: HMDB0029517)

Exogenous

Food

Food (HMDB: HMDB0029517)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0029517)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	150 °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	1.24 g/L	ALOGPS
logP	0.7	ALOGPS
logP	-0.16	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.22 m³·mol⁻¹	ChemAxon
Polarizability	48.25 Å³	ChemAxon
Number of Rings	4	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]+	216.103	31661259
DarkChem	[M-H]-	207.638	31661259
DeepCCS	[M+H]+	206.311	30932474
DeepCCS	[M-H]-	203.916	30932474
DeepCCS	[M-2H]-	236.799	30932474
DeepCCS	[M+Na]+	212.229	30932474
AllCCS	[M+H]+	214.6	32859911
AllCCS	[M+H-H2O]+	212.5	32859911
AllCCS	[M+NH4]+	216.5	32859911
AllCCS	[M+Na]+	217.0	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	215.0	32859911
AllCCS	[M+HCOO]-	216.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Limocitrin 3-glucoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O	6032.0	Standard polar	33892256
Limocitrin 3-glucoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O	4426.8	Standard non polar	33892256
Limocitrin 3-glucoside	COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O1)C(OC)=C(O)C=C2O	4574.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Limocitrin 3-glucoside,1TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4474.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4481.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4435.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4426.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4449.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4486.4	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4492.3	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4354.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4293.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4323.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4309.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4291.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4282.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4273.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4280.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4280.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4297.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4312.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4320.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4281.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4314.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4322.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4310.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4278.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4311.4	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4325.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4308.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4320.3	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4197.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4209.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4158.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4217.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4179.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4187.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4191.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4159.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4202.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4146.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4211.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4214.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4164.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4157.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4166.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4182.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4224.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4189.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4159.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4177.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4182.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4139.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4221.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4137.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4182.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4145.3	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4186.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4140.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4155.3	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4173.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4228.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4164.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4167.4	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4156.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4165.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4078.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4135.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4092.3	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4092.3	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4098.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4071.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4073.4	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4074.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4127.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4167.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4135.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4093.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4128.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4075.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4064.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #23	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4080.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #24	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4106.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4145.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #26	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4113.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #27	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4074.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4116.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4074.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4063.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4150.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4064.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4065.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4116.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4061.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4066.3	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4100.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4136.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4089.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4155.4	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4123.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,4TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4135.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #1	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4037.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #10	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4107.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4059.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4078.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4049.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4030.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #15	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4120.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4030.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4050.4	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4023.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #19	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4096.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4025.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4053.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O	4021.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4048.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4033.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4038.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4026.4	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4093.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4122.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,5TMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C	4099.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4722.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4734.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4727.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4717.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4725.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4719.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,1TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4729.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4797.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4747.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4752.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4764.4	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4795.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4750.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4741.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4743.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4794.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4754.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4752.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4802.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4768.3	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4794.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4768.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4771.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4751.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4757.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4757.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4768.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,2TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4752.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #1	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4887.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #10	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4831.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #11	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4832.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #12	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4838.8	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4819.3	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #14	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4818.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #15	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4829.3	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #16	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4826.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #17	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4810.4	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #18	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4809.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #19	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4815.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #2	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4858.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4835.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #21	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4850.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #22	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4824.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #23	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4828.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #24	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4841.3	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #25	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4821.9	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4846.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #27	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4802.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4802.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4830.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #3	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4869.0	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4828.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #31	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)=CC=C1O	4802.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #32	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4839.7	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #33	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4813.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #34	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O	4834.2	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #35	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O	4825.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4837.5	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4866.4	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #6	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4855.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #7	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4868.6	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #8	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4869.1	Semi standard non polar	33892256
Limocitrin 3-glucoside,3TBDMS,isomer #9	COC1=CC(C2=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	4847.3	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 - Limocitrin 3-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-06y6-8300900000-bb42aea405f95ec0526e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Limocitrin 3-glucoside GC-MS (2 TMS) - 70eV, Positive	splash10-000i-5620119000-8b736dc99c09439f20fb	2017-10-06	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 - Limocitrin 3-glucoside 10V, Positive-QTOF	splash10-052b-0109440000-4e0ef8109cea399b87d8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Limocitrin 3-glucoside 20V, Positive-QTOF	splash10-0002-0009000000-9f682a991f6adcbd66da	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Limocitrin 3-glucoside 40V, Positive-QTOF	splash10-0faj-1319000000-b60e57cd665bf7a2b8a8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Limocitrin 3-glucoside 10V, Negative-QTOF	splash10-0a4j-1207390000-07f92ab4e287078da4e2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Limocitrin 3-glucoside 20V, Negative-QTOF	splash10-002b-1009200000-56567746885520742136	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Limocitrin 3-glucoside 40V, Negative-QTOF	splash10-004j-2429000000-ef472e3de2e8f0e8e891	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Limocitrin 3-glucoside 10V, Positive-QTOF	splash10-0002-0009020000-647d3424f19e3e49962b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Limocitrin 3-glucoside 20V, Positive-QTOF	splash10-0a4k-0009090000-7a011420de1b37fcef63	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Limocitrin 3-glucoside 40V, Positive-QTOF	splash10-0002-0009000000-130d9651cdd5656bd65d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Limocitrin 3-glucoside 10V, Negative-QTOF	splash10-0a4i-0000090000-7a957f4d001c40f6d256	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Limocitrin 3-glucoside 20V, Negative-QTOF	splash10-0a4i-0005090000-224706770f410a0ad85b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Limocitrin 3-glucoside 40V, Negative-QTOF	splash10-0006-0009000000-615e0531981e54f99128	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB000653

KNApSAcK ID

C00005715

Chemspider ID

16311223

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14186852

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Limocitrin 3-glucoside (HMDB0029517)

MOL for HMDB0029517 (Limocitrin 3-glucoside)

3D MOL for HMDB0029517 (Limocitrin 3-glucoside)

3D SDF for HMDB0029517 (Limocitrin 3-glucoside)

3D-SDF for HMDB0029517 (Limocitrin 3-glucoside)

PDB for HMDB0029517 (Limocitrin 3-glucoside)

3D PDB for HMDB0029517 (Limocitrin 3-glucoside)

SMILES for HMDB0029517 (Limocitrin 3-glucoside)

INCHI for HMDB0029517 (Limocitrin 3-glucoside)

Structure for HMDB0029517 (Limocitrin 3-glucoside)

3D Structure for HMDB0029517 (Limocitrin 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra