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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:56:47 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0035007

Secondary Accession Numbers

HMDB35007

Metabolite Identification

Common Name

Lucuminic acid

Description

Lucuminic acid, also known as lucuminate, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Lucuminic acid has been detected, but not quantified in, fruits. This could make lucuminic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lucuminic acid.

Structure

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


  Mrv0541 05061308112D          

 31 33  0  0  0  0            999 V2000
   -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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.7145   -1.2375    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    2.1434    2.0625    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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   -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
    0.0000    2.4750    0.0000 O   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 17  2  0  0  0  0
 27 17  1  0  0  0  0
 28  6  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 30 10  1  0  0  0  0
 30 19  1  0  0  0  0
 31 16  1  0  0  0  0
 31 19  1  0  0  0  0
M  END

HMDB0035007
     RDKit          3D
Lucuminic acid
 57 59  0  0  0  0  0  0  0  0999 V2000
    1.3464    1.3689   -2.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    2.0639   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    3.1274   -2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    1.7785   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.7155    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    0.9176    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    0.4742    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.8689    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -1.5263    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -1.0117    1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -1.0920   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -1.8792   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872   -2.1742   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227   -0.9575   -2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -1.1025   -2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    0.3247   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800    0.5780   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    0.2804   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    1.1186    0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -1.6499    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -3.0087    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -1.3253    2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -2.1403    3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    0.1459    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    0.6678    3.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    1.7583   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    2.7960    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    2.6460    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481    1.4569    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    0.4028   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    0.5518   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    3.0800   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    2.6980    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    1.9739    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.9985   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -2.6015    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -1.4862    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -1.5901   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -2.9900   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -2.4662   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575   -0.9118   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705   -2.0693   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727    1.1960   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407    0.1094   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.6737   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    0.8991    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -1.6012    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -3.4319    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -1.5047    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -1.6320    4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.2568    3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    0.2407    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    3.7292    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    3.4862    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7295    1.3513    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471   -0.5360   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.3114   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24  6  1  0
 31 26  1  0
 18 11  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
M  END


  Mrv0541 05061308112D          

 31 33  0  0  0  0            999 V2000
   -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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.7145   -1.2375    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    2.1434    2.0625    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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   -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
    0.0000    2.4750    0.0000 O   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 17  2  0  0  0  0
 27 17  1  0  0  0  0
 28  6  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 30 10  1  0  0  0  0
 30 19  1  0  0  0  0
 31 16  1  0  0  0  0
 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035007

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OCC2OC(OC(C(O)=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O12/c20-9-6-28-18(14(24)11(9)21)29-7-10-12(22)13(23)15(25)19(30-10)31-16(17(26)27)8-4-2-1-3-5-8/h1-5,9-16,18-25H,6-7H2,(H,26,27)

> <INCHI_KEY>
DUZCTLMSDUOYAW-UHFFFAOYSA-N

> <FORMULA>
C19H26O12

> <MOLECULAR_WEIGHT>
446.4025

> <EXACT_MASS>
446.142426296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
42.80223393226858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.0155007046666666

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.928114126951286

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3566099039037156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
97.56789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035007
     RDKit          3D
Lucuminic acid
 57 59  0  0  0  0  0  0  0  0999 V2000
    1.3464    1.3689   -2.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    2.0639   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    3.1274   -2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    1.7785   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.7155    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    0.9176    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    0.4742    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.8689    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -1.5263    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -1.0117    1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -1.0920   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -1.8792   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872   -2.1742   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227   -0.9575   -2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -1.1025   -2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    0.3247   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800    0.5780   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    0.2804   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    1.1186    0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -1.6499    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -3.0087    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -1.3253    2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -2.1403    3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    0.1459    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    0.6678    3.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    1.7583   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    2.7960    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    2.6460    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481    1.4569    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    0.4028   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    0.5518   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    3.0800   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    2.6980    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    1.9739    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.9985   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -2.6015    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -1.4862    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -1.5901   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -2.9900   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -2.4662   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575   -0.9118   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705   -2.0693   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727    1.1960   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407    0.1094   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.6737   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    0.8991    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -1.6012    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -3.4319    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -1.5047    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -1.6320    4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.2568    3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    0.2407    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    3.7292    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    3.4862    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7295    1.3513    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471   -0.5360   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.3114   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24  6  1  0
 31 26  1  0
 18 11  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   28                                                       
CONECT    7   10   29                                                       
CONECT    8    4    5   16                                                  
CONECT    9    6   11   20                                                  
CONECT   10    7   12   30                                                  
CONECT   11    9   14   21                                                  
CONECT   12   10   13   22                                                  
CONECT   13   12   15   23                                                  
CONECT   14   11   18   24                                                  
CONECT   15   13   19   25                                                  
CONECT   16    8   17   31                                                  
CONECT   17   16   26   27                                                  
CONECT   18   14   28   29                                                  
CONECT   19   15   30   31                                                  
CONECT   20    9                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   17                                                            
CONECT   27   17                                                            
CONECT   28    6   18                                                       
CONECT   29    7   18                                                       
CONECT   30   10   19                                                       
CONECT   31   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0035007
HETATM    1  O1  UNL     1       1.346   1.369  -2.382  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.132   2.064  -1.686  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.744   3.127  -2.331  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.406   1.778  -0.246  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.743   0.715   0.246  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.834   0.918   1.230  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.434   0.474   0.857  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.505  -0.869   0.560  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.636  -1.526   1.322  1.00  0.00           C  
HETATM   10  O5  UNL     1      -2.876  -1.012   1.059  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.328  -1.092  -0.221  1.00  0.00           C  
HETATM   12  O6  UNL     1      -4.499  -1.879  -0.334  1.00  0.00           O  
HETATM   13  C7  UNL     1      -4.587  -2.174  -1.716  1.00  0.00           C  
HETATM   14  C8  UNL     1      -5.023  -0.958  -2.464  1.00  0.00           C  
HETATM   15  O7  UNL     1      -6.381  -1.103  -2.831  1.00  0.00           O  
HETATM   16  C9  UNL     1      -4.791   0.325  -1.716  1.00  0.00           C  
HETATM   17  O8  UNL     1      -5.980   0.578  -0.991  1.00  0.00           O  
HETATM   18  C10 UNL     1      -3.680   0.280  -0.739  1.00  0.00           C  
HETATM   19  O9  UNL     1      -3.918   1.119   0.345  1.00  0.00           O  
HETATM   20  C11 UNL     1       0.745  -1.650   0.888  1.00  0.00           C  
HETATM   21  O10 UNL     1       0.352  -3.009   0.928  1.00  0.00           O  
HETATM   22  C12 UNL     1       1.327  -1.325   2.226  1.00  0.00           C  
HETATM   23  O11 UNL     1       0.736  -2.140   3.188  1.00  0.00           O  
HETATM   24  C13 UNL     1       1.148   0.146   2.520  1.00  0.00           C  
HETATM   25  O12 UNL     1       2.229   0.668   3.185  1.00  0.00           O  
HETATM   26  C14 UNL     1       3.873   1.758  -0.085  1.00  0.00           C  
HETATM   27  C15 UNL     1       4.642   2.796   0.328  1.00  0.00           C  
HETATM   28  C16 UNL     1       6.015   2.646   0.438  1.00  0.00           C  
HETATM   29  C17 UNL     1       6.648   1.457   0.138  1.00  0.00           C  
HETATM   30  C18 UNL     1       5.869   0.403  -0.281  1.00  0.00           C  
HETATM   31  C19 UNL     1       4.504   0.552  -0.390  1.00  0.00           C  
HETATM   32  H1  UNL     1       3.560   3.080  -2.891  1.00  0.00           H  
HETATM   33  H2  UNL     1       2.045   2.698   0.303  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.723   1.974   1.541  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.703  -0.998  -0.522  1.00  0.00           H  
HETATM   36  H5  UNL     1      -1.657  -2.601   0.983  1.00  0.00           H  
HETATM   37  H6  UNL     1      -1.361  -1.486   2.393  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.593  -1.590  -0.881  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.308  -2.990  -1.895  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.578  -2.466  -2.074  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.457  -0.912  -3.416  1.00  0.00           H  
HETATM   42  H11 UNL     1      -6.570  -2.069  -2.911  1.00  0.00           H  
HETATM   43  H12 UNL     1      -4.673   1.196  -2.403  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.741   0.109  -1.380  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.737   0.674  -1.223  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.825   0.899   0.712  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.512  -1.601   0.092  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.491  -3.432   0.041  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.424  -1.505   2.168  1.00  0.00           H  
HETATM   50  H19 UNL     1       0.727  -1.632   4.030  1.00  0.00           H  
HETATM   51  H20 UNL     1       0.238   0.257   3.151  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.044   0.241   2.818  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.148   3.729   0.564  1.00  0.00           H  
HETATM   54  H23 UNL     1       6.634   3.486   0.772  1.00  0.00           H  
HETATM   55  H24 UNL     1       7.730   1.351   0.229  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.347  -0.536  -0.520  1.00  0.00           H  
HETATM   57  H26 UNL     1       3.927  -0.311  -0.727  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   32
CONECT    4    5   26   33
CONECT    5    6
CONECT    6    7   24   34
CONECT    7    8
CONECT    8    9   20   35
CONECT    9   10   36   37
CONECT   10   11
CONECT   11   12   18   38
CONECT   12   13
CONECT   13   14   39   40
CONECT   14   15   16   41
CONECT   15   42
CONECT   16   17   18   43
CONECT   17   44
CONECT   18   19   45
CONECT   19   46
CONECT   20   21   22   47
CONECT   21   48
CONECT   22   23   24   49
CONECT   23   50
CONECT   24   25   51
CONECT   25   52
CONECT   26   27   27   31
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   29   30   55
CONECT   30   31   31   56
CONECT   31   57
END

HMDB0035007
     RDKit          3D
Lucuminic acid
 57 59  0  0  0  0  0  0  0  0999 V2000
    1.3464    1.3689   -2.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    2.0639   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    3.1274   -2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    1.7785   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.7155    0.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341    0.9176    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    0.4742    0.8569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -0.8689    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364   -1.5263    1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765   -1.0117    1.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3284   -1.0920   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -1.8792   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872   -2.1742   -1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227   -0.9575   -2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -1.1025   -2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    0.3247   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800    0.5780   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    0.2804   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9181    1.1186    0.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -1.6499    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -3.0087    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -1.3253    2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -2.1403    3.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    0.1459    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    0.6678    3.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    1.7583   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    2.7960    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0151    2.6460    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481    1.4569    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    0.4028   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    0.5518   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    3.0800   -2.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    2.6980    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    1.9739    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -0.9985   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570   -2.6015    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -1.4862    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -1.5901   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3080   -2.9900   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784   -2.4662   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575   -0.9118   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5705   -2.0693   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727    1.1960   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7407    0.1094   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.6737   -1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248    0.8991    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -1.6012    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -3.4319    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   -1.5047    2.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272   -1.6320    4.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.2568    3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441    0.2407    2.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    3.7292    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    3.4862    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7295    1.3513    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471   -0.5360   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.3114   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  4 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 24  6  1  0
 31 26  1  0
 18 11  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Lucuminate	Generator
2-Phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetate	HMDB

Chemical Formula

C₁₉H₂₆O₁₂

Average Molecular Weight

446.4025

Monoisotopic Molecular Weight

446.142426296

IUPAC Name

2-phenyl-2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetic acid

Traditional Name

phenyl[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]acetic acid

CAS Registry Number

190323-48-9

SMILES

OC1COC(OCC2OC(OC(C(O)=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C19H26O12/c20-9-6-28-18(14(24)11(9)21)29-7-10-12(22)13(23)15(25)19(30-10)31-16(17(26)27)8-4-2-1-3-5-8/h1-5,9-16,18-25H,6-7H2,(H,26,27)

InChI Key

DUZCTLMSDUOYAW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Monocyclic benzene moiety
Oxane
Benzenoid
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035007)
Cytoplasm (HMDB: HMDB0035007)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035007)

Source

Exogenous

Exogenous (HMDB: HMDB0035007)

Food

Food (HMDB: HMDB0035007)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0035007)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035007)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	310300 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	28.7 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.57 m³·mol⁻¹	ChemAxon
Polarizability	42.8 Å³	ChemAxon
Number of Rings	3	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]+	199.418	31661259
DarkChem	[M-H]-	190.483	31661259
DeepCCS	[M+H]+	191.521	30932474
DeepCCS	[M-H]-	189.157	30932474
DeepCCS	[M-2H]-	223.454	30932474
DeepCCS	[M+Na]+	198.925	30932474
AllCCS	[M+H]+	201.9	32859911
AllCCS	[M+H-H2O]+	199.8	32859911
AllCCS	[M+NH4]+	203.9	32859911
AllCCS	[M+Na]+	204.5	32859911
AllCCS	[M-H]-	195.5	32859911
AllCCS	[M+Na-2H]-	196.0	32859911
AllCCS	[M+HCOO]-	196.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.75 minutes	32390414
Predicted by Siyang on May 30, 2022	10.5374 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.4 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	303.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1180.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	71.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	294.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	341.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	546.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	656.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	117.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	908.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	216.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	429.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	360.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	209.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lucuminic acid	OC1COC(OCC2OC(OC(C(O)=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	4271.4	Standard polar	33892256
Lucuminic acid	OC1COC(OCC2OC(OC(C(O)=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3964.2	Standard non polar	33892256
Lucuminic acid	OC1COC(OCC2OC(OC(C(O)=O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3747.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lucuminic acid,1TMS,isomer #1	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3653.3	Semi standard non polar	33892256
Lucuminic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1=CC=CC=C1	3640.6	Semi standard non polar	33892256
Lucuminic acid,1TMS,isomer #3	C[Si](C)(C)OC1C(OC(C(=O)O)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O	3655.8	Semi standard non polar	33892256
Lucuminic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OC(C(=O)O)C2=CC=CC=C2)C1O	3622.2	Semi standard non polar	33892256
Lucuminic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C(=O)O)C2=CC=CC=C2)C(O)C1O	3656.6	Semi standard non polar	33892256
Lucuminic acid,1TMS,isomer #6	C[Si](C)(C)OC1C(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O	3636.4	Semi standard non polar	33892256
Lucuminic acid,1TMS,isomer #7	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C1O	3587.9	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O)C1=CC=CC=C1	3530.9	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3495.9	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3539.1	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #12	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C1O	3540.0	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #13	C[Si](C)(C)OC1C(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)OCC(O)C1O	3593.0	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #14	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C(=O)O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3569.5	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #15	C[Si](C)(C)OC1C(OC(C(=O)O)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3567.6	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #16	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C(=O)O)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3576.1	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #17	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C1O	3499.2	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #18	C[Si](C)(C)OC1C(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3548.4	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #19	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C1O	3534.8	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #2	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O	3602.3	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #20	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OC(C(=O)O)C2=CC=CC=C2)C(O)C1O	3583.5	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #21	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C	3539.2	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #3	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O	3553.0	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #4	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O	3595.6	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #5	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O	3543.9	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C	3554.2	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O)C1=CC=CC=C1	3470.6	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O)C1=CC=CC=C1	3510.8	Semi standard non polar	33892256
Lucuminic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O)C1=CC=CC=C1	3540.7	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O)C1=CC=CC=C1	3432.6	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #10	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3519.6	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #11	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3495.2	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #12	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3482.6	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #13	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3530.4	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #14	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3508.4	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #15	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3546.4	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O)C1=CC=CC=C1	3424.0	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O)C1=CC=CC=C1	3414.2	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3387.3	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3412.3	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O)C1=CC=CC=C1	3451.4	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1=CC=CC=C1	3453.6	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #21	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3422.2	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #22	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3460.4	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #23	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3444.6	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #24	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3458.4	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #25	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3446.0	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #26	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O	3476.0	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #27	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C1O	3483.0	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #28	C[Si](C)(C)OC1C(OC(C(=O)O)C2=CC=CC=C2)OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3517.3	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #29	C[Si](C)(C)OC1C(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)OCC(O)C1O	3522.1	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O)C1=CC=CC=C1	3464.5	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #30	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C)OC(OC(C(=O)O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3528.1	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #31	C[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C(=O)O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3538.1	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #32	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3480.9	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #33	C[Si](C)(C)OC1C(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3522.9	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #34	C[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C(=O)O)C2=CC=CC=C2)C1O	3480.2	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #35	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C(=O)O)C2=CC=CC=C2)C(O)C1O	3509.7	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3433.1	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3466.9	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O	3520.1	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #7	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O	3524.3	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #8	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O	3536.6	Semi standard non polar	33892256
Lucuminic acid,3TMS,isomer #9	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C	3516.1	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O)C1=CC=CC=C1	3423.9	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3379.1	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #11	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3467.2	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #12	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3483.7	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #13	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3435.1	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #14	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3491.6	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #15	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3440.2	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #16	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3520.4	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #17	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3488.1	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #18	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3430.9	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #19	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3482.7	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O)C1=CC=CC=C1	3366.4	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #20	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3518.6	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1=CC=CC=C1	3370.8	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3338.9	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #23	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3368.1	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #24	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3315.7	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3335.0	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #26	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3314.3	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #27	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3370.3	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #28	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3386.2	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #29	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3372.7	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3332.7	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #30	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3373.7	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #31	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3416.5	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #32	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C1O[Si](C)(C)C	3438.4	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #33	C[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(OC(C(=O)O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3443.7	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #34	C[Si](C)(C)OC1C(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OCC(O)C1O	3477.5	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #35	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3436.6	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3364.4	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1=CC=CC=C1	3417.7	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3382.5	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3416.6	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3375.1	Semi standard non polar	33892256
Lucuminic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3390.4	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1=CC=CC=C1	3360.6	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3301.3	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #11	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3440.8	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #12	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3359.8	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #13	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3436.8	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #14	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3449.9	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #15	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3438.6	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3267.9	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3278.0	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3267.3	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3241.9	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3318.9	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3300.8	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #21	C[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3370.6	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3357.3	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3256.2	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3266.1	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3255.4	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3329.8	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3341.3	Semi standard non polar	33892256
Lucuminic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3325.6	Semi standard non polar	33892256
Lucuminic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1=CC=CC=C1	3262.9	Semi standard non polar	33892256
Lucuminic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1=CC=CC=C1	3261.6	Semi standard non polar	33892256
Lucuminic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3260.2	Semi standard non polar	33892256
Lucuminic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3210.4	Semi standard non polar	33892256
Lucuminic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3257.1	Semi standard non polar	33892256
Lucuminic acid,6TMS,isomer #6	C[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3377.7	Semi standard non polar	33892256
Lucuminic acid,6TMS,isomer #7	C[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1=CC=CC=C1	3220.5	Semi standard non polar	33892256
Lucuminic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O	3903.3	Semi standard non polar	33892256
Lucuminic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1=CC=CC=C1	3853.9	Semi standard non polar	33892256
Lucuminic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC(C(=O)O)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O	3911.2	Semi standard non polar	33892256
Lucuminic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O)C2O)OC(OC(C(=O)O)C2=CC=CC=C2)C1O	3886.7	Semi standard non polar	33892256
Lucuminic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C(=O)O)C2=CC=CC=C2)C(O)C1O	3907.1	Semi standard non polar	33892256
Lucuminic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)OCC(O)C1O	3874.0	Semi standard non polar	33892256
Lucuminic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C1O	3840.8	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O)C1=CC=CC=C1	3965.6	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC=CC=C1	3946.6	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3977.0	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C1O	3963.5	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)OCC(O)C1O	4002.5	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C(=O)O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4006.2	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC(C(=O)O)C2=CC=CC=C2)OC(COC2OCC(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4012.7	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C(=O)O)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4011.4	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3953.9	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	3969.5	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	3957.9	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O	4016.3	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C(=O)O)C2=CC=CC=C2)C(O)C1O	3992.0	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3967.6	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3988.8	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4010.0	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3968.5	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3970.4	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O)C1=CC=CC=C1	3907.2	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1=CC=CC=C1	3932.8	Semi standard non polar	33892256
Lucuminic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC=CC=C1	3969.4	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O)C1=CC=CC=C1	4015.4	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4112.6	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4088.9	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4076.2	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4100.9	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4079.5	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4123.0	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1=CC=CC=C1	4005.2	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC=CC=C1	4002.8	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC=CC=C1	4024.2	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4000.8	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1=CC=CC=C1	4029.7	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC=CC=C1	4028.7	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC=CC=C1	4013.3	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4036.5	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC=CC=C1	4050.0	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4045.0	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4056.9	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	4068.5	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C1O	4063.4	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1C(OC(C(=O)O)C2=CC=CC=C2)OC(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4086.8	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)OCC(O)C1O	4093.0	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1=CC=CC=C1	4053.6	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)OC(OC(C(=O)O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4082.4	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O)C2O)OC(OC(C(=O)O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4128.7	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1C(O)COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	4066.9	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1C(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OCC(O)C1O	4083.9	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1C(O)C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C(=O)O)C2=CC=CC=C2)C1O	4067.0	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(COC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(OC(C(=O)O)C2=CC=CC=C2)C(O)C1O	4075.0	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1=CC=CC=C1	4048.1	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(OC1OC(COC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4060.5	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	4120.6	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	4113.2	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4109.0	Semi standard non polar	33892256
Lucuminic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1COC(OCC2OC(OC(C(=O)O)C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4091.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lucuminic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fba-3573900000-44e12766bfb751dfb1ae	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucuminic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0002-5333289000-895c8a7e4b8822970a5b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lucuminic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 10V, Positive-QTOF	splash10-0ufs-0910600000-8601cd5cc57ba83423ef	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 20V, Positive-QTOF	splash10-0zfr-0910000000-fc7b1cb49eed47ad6c41	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 40V, Positive-QTOF	splash10-0zg0-1900000000-c08db9f83e4e07955d80	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 10V, Negative-QTOF	splash10-0f6t-1921600000-1d972ea710ae9f36fd57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 20V, Negative-QTOF	splash10-0zgi-1900100000-4680758f64494bc44234	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 40V, Negative-QTOF	splash10-0pdl-5910000000-a1fdd8d80139c900f9e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 10V, Negative-QTOF	splash10-052b-0216900000-7313ff776296d12273d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 20V, Negative-QTOF	splash10-0a4i-5219100000-a01dfd36d9ee4c8e56ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 40V, Negative-QTOF	splash10-0a4i-3900000000-1db06587332f2b87d6a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 10V, Positive-QTOF	splash10-00kb-0732900000-53d96b29892cdb8471ac	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 20V, Positive-QTOF	splash10-0006-9600000000-5f7d54e818f0e45a850f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lucuminic acid 40V, Positive-QTOF	splash10-00kg-5900000000-c1d0bf94c1564f8f9f3e	2021-09-23	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

FDB013611

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85260329

PDB ID

Not Available

ChEBI ID

168248

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1846911

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 Lucuminic acid (HMDB0035007)

MOL for HMDB0035007 (Lucuminic acid)

3D MOL for HMDB0035007 (Lucuminic acid)

3D SDF for HMDB0035007 (Lucuminic acid)

3D-SDF for HMDB0035007 (Lucuminic acid)

PDB for HMDB0035007 (Lucuminic acid)

3D PDB for HMDB0035007 (Lucuminic acid)

SMILES for HMDB0035007 (Lucuminic acid)

INCHI for HMDB0035007 (Lucuminic acid)

Structure for HMDB0035007 (Lucuminic acid)

3D Structure for HMDB0035007 (Lucuminic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra