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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:08:48 UTC

Update Date

2022-03-07 02:57:01 UTC

HMDB ID

HMDB0041459

Secondary Accession Numbers

HMDB41459

Metabolite Identification

Common Name

Chamaemeloside

Description

Chamaemeloside belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Chamaemeloside has been detected, but not quantified in, herbs and spices and roman camomiles (Chamaemelum nobile). This could make chamaemeloside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chamaemeloside.

Structure

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


  Mrv0541 05061312412D          

 41 44  0  0  0  0            999 V2000
   -3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9849   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  2  0  0  0  0
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 16  8  1  0  0  0  0
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 19 11  1  0  0  0  0
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 39 26  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
 41 26  1  0  0  0  0
M  END

HMDB0041459
     RDKit          3D
Chamaemeloside
 69 72  0  0  0  0  0  0  0  0999 V2000
   -7.6018   -1.6337   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -1.0580    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204    0.3123    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9976   -1.5412    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5775   -1.0010    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6129   -0.2144    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -1.3440    3.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906   -1.5999    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -1.1183   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111   -0.3699   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -1.5099   -0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -1.1952   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    0.1241   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    0.3894   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.4267   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8433    1.7115    2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.3877    3.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.1070    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.1525    2.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1680   -2.8068   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6121    2.2758   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    1.8051   -3.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    2.4450   -2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926    3.6083   -1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    1.2733   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    1.6491   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -2.4266   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7635    1.9874   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 41 69  1  0
M  END


  Mrv0541 05061312412D          

 41 44  0  0  0  0            999 V2000
   -3.1599   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  8  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27  1  1  0  0  0  0
 27  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 13  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  2  0  0  0  0
 31 20  2  0  0  0  0
 32 20  1  0  0  0  0
 33 21  2  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 27  1  0  0  0  0
 38 11  1  0  0  0  0
 38 21  1  0  0  0  0
 39 14  1  0  0  0  0
 39 26  1  0  0  0  0
 40 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
 41 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041459

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)

> <INCHI_KEY>
WWGLAVUKYJELNJ-UHFFFAOYSA-N

> <FORMULA>
C27H28O14

> <MOLECULAR_WEIGHT>
576.5028

> <EXACT_MASS>
576.147905604

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.18239142565767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.35485092399999973

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.305530614205042

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753150975574804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083920901482806

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999992

> <JCHEM_REFRACTIVITY>
135.70379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041459
     RDKit          3D
Chamaemeloside
 69 72  0  0  0  0  0  0  0  0999 V2000
   -7.6018   -1.6337   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -1.0580    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204    0.3123    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9976   -1.5412    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5775   -1.0010    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6129   -0.2144    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -1.3440    3.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906   -1.5999    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -1.1183   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111   -0.3699   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -1.5099   -0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -1.1952   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    0.1241   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    0.3894   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.4267   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    0.9062   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.9913   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    1.6615    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    1.7115    2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.3877    3.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.1070    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.1525    2.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    1.7582    3.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    0.5133    2.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -0.1522    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -0.8365    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -0.8726    1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464   -1.5273    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0268   -2.1413   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1680   -2.8068   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219   -2.1074   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794   -1.4611   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -0.1618    0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    0.4277    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.3894   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    2.2758   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    1.8051   -3.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    2.4450   -2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926    3.6083   -1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    1.2733   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    1.6491   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -2.4266   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6718   -0.7906   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6347   -2.0703   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6408    0.6770   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0365   -2.6510    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0379   -1.1963    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2029   -1.5822    3.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952   -2.7108    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -1.2960    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.9630   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -1.3446   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.0729   -2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    2.0750   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    2.1616    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    2.8524    3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    0.5438    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -0.4162    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8078   -1.5534    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700   -3.8098   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998   -2.5975   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.4202   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -0.1368   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    3.3220   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    2.5520   -3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    2.5519   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    4.3704   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340    1.1359   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    1.9874   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 13  1  0
 35 17  1  0
 34 21  1  0
 32 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 18 55  1  0
 20 56  1  0
 24 57  1  0
 27 58  1  0
 28 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -5.898  -6.724   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.438  -4.056   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2    4   12                                                       
CONECT    3    5   12                                                       
CONECT    4    2   13                                                       
CONECT    5    3   13                                                       
CONECT    6   14   15                                                       
CONECT    7   14   18                                                       
CONECT    8   16   17                                                       
CONECT    9   20   27                                                       
CONECT   10   21   27                                                       
CONECT   11   19   38                                                       
CONECT   12    2    3   17                                                  
CONECT   13    4    5   28                                                  
CONECT   14    6    7   39                                                  
CONECT   15    6   22   29                                                  
CONECT   16    8   22   30                                                  
CONECT   17    8   12   40                                                  
CONECT   18    7   22   40                                                  
CONECT   19   11   23   41                                                  
CONECT   20    9   31   32                                                  
CONECT   21   10   33   38                                                  
CONECT   22   15   16   18                                                  
CONECT   23   19   24   34                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   39   41                                                  
CONECT   27    1    9   10   37                                             
CONECT   28   13                                                            
CONECT   29   15                                                            
CONECT   30   16                                                            
CONECT   31   20                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   27                                                            
CONECT   38   11   21                                                       
CONECT   39   14   26                                                       
CONECT   40   17   18                                                       
CONECT   41   19   26                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0041459
HETATM    1  C1  UNL     1      -7.602  -1.634  -1.087  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.091  -1.058   0.228  1.00  0.00           C  
HETATM    3  O1  UNL     1      -7.120   0.312   0.147  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.998  -1.541   1.330  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.577  -1.001   2.641  1.00  0.00           C  
HETATM    6  O2  UNL     1      -6.613  -0.214   2.705  1.00  0.00           O  
HETATM    7  O3  UNL     1      -8.229  -1.344   3.823  1.00  0.00           O  
HETATM    8  C5  UNL     1      -5.691  -1.600   0.399  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.880  -1.118  -0.782  1.00  0.00           C  
HETATM   10  O4  UNL     1      -5.411  -0.370  -1.627  1.00  0.00           O  
HETATM   11  O5  UNL     1      -3.580  -1.510  -0.905  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.645  -1.195  -1.850  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.988   0.124  -1.891  1.00  0.00           C  
HETATM   14  O6  UNL     1      -1.239   0.389  -0.730  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.325   1.427  -0.965  1.00  0.00           C  
HETATM   16  O7  UNL     1       0.963   0.906  -0.973  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.964   0.991  -0.048  1.00  0.00           C  
HETATM   18  C11 UNL     1       1.792   1.661   1.138  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.843   1.712   2.034  1.00  0.00           C  
HETATM   20  O8  UNL     1       2.684   2.388   3.240  1.00  0.00           O  
HETATM   21  C13 UNL     1       4.051   1.107   1.764  1.00  0.00           C  
HETATM   22  C14 UNL     1       5.106   1.153   2.658  1.00  0.00           C  
HETATM   23  O9  UNL     1       4.943   1.758   3.726  1.00  0.00           O  
HETATM   24  C15 UNL     1       6.279   0.513   2.296  1.00  0.00           C  
HETATM   25  C16 UNL     1       6.433  -0.152   1.105  1.00  0.00           C  
HETATM   26  C17 UNL     1       7.675  -0.836   0.704  1.00  0.00           C  
HETATM   27  C18 UNL     1       8.772  -0.873   1.527  1.00  0.00           C  
HETATM   28  C19 UNL     1       9.946  -1.527   1.116  1.00  0.00           C  
HETATM   29  C20 UNL     1      10.027  -2.141  -0.104  1.00  0.00           C  
HETATM   30  O10 UNL     1      11.168  -2.807  -0.563  1.00  0.00           O  
HETATM   31  C21 UNL     1       8.922  -2.107  -0.936  1.00  0.00           C  
HETATM   32  C22 UNL     1       7.779  -1.461  -0.518  1.00  0.00           C  
HETATM   33  O11 UNL     1       5.392  -0.162   0.291  1.00  0.00           O  
HETATM   34  C23 UNL     1       4.253   0.428   0.583  1.00  0.00           C  
HETATM   35  C24 UNL     1       3.199   0.389  -0.293  1.00  0.00           C  
HETATM   36  C25 UNL     1      -0.612   2.276  -2.148  1.00  0.00           C  
HETATM   37  O12 UNL     1       0.172   1.805  -3.214  1.00  0.00           O  
HETATM   38  C26 UNL     1      -2.036   2.445  -2.499  1.00  0.00           C  
HETATM   39  O13 UNL     1      -2.593   3.608  -1.942  1.00  0.00           O  
HETATM   40  C27 UNL     1      -2.928   1.273  -2.102  1.00  0.00           C  
HETATM   41  O14 UNL     1      -3.475   1.649  -0.870  1.00  0.00           O  
HETATM   42  H1  UNL     1      -6.926  -2.427  -1.414  1.00  0.00           H  
HETATM   43  H2  UNL     1      -7.672  -0.791  -1.803  1.00  0.00           H  
HETATM   44  H3  UNL     1      -8.635  -2.070  -0.921  1.00  0.00           H  
HETATM   45  H4  UNL     1      -7.641   0.677  -0.612  1.00  0.00           H  
HETATM   46  H5  UNL     1      -8.036  -2.651   1.346  1.00  0.00           H  
HETATM   47  H6  UNL     1      -9.038  -1.196   1.066  1.00  0.00           H  
HETATM   48  H7  UNL     1      -9.203  -1.582   3.870  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.695  -2.711   0.311  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.176  -1.296   1.304  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.785  -1.963  -1.830  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.129  -1.345  -2.889  1.00  0.00           H  
HETATM   53  H12 UNL     1      -1.233   0.073  -2.734  1.00  0.00           H  
HETATM   54  H13 UNL     1      -0.424   2.075  -0.045  1.00  0.00           H  
HETATM   55  H14 UNL     1       0.852   2.162   1.411  1.00  0.00           H  
HETATM   56  H15 UNL     1       1.851   2.852   3.520  1.00  0.00           H  
HETATM   57  H16 UNL     1       7.114   0.544   2.992  1.00  0.00           H  
HETATM   58  H17 UNL     1       8.782  -0.416   2.490  1.00  0.00           H  
HETATM   59  H18 UNL     1      10.808  -1.553   1.768  1.00  0.00           H  
HETATM   60  H19 UNL     1      11.270  -3.810  -0.359  1.00  0.00           H  
HETATM   61  H20 UNL     1       9.000  -2.598  -1.900  1.00  0.00           H  
HETATM   62  H21 UNL     1       6.902  -1.420  -1.153  1.00  0.00           H  
HETATM   63  H22 UNL     1       3.327  -0.137  -1.228  1.00  0.00           H  
HETATM   64  H23 UNL     1      -0.248   3.322  -1.873  1.00  0.00           H  
HETATM   65  H24 UNL     1       0.658   2.552  -3.637  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.082   2.552  -3.625  1.00  0.00           H  
HETATM   67  H26 UNL     1      -1.976   4.370  -1.945  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.634   1.136  -2.908  1.00  0.00           H  
HETATM   69  H28 UNL     1      -2.764   1.987  -0.308  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4    8
CONECT    3   45
CONECT    4    5   46   47
CONECT    5    6    6    7
CONECT    7   48
CONECT    8    9   49   50
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   51   52
CONECT   13   14   40   53
CONECT   14   15
CONECT   15   16   36   54
CONECT   16   17
CONECT   17   18   18   35
CONECT   18   19   55
CONECT   19   20   21   21
CONECT   20   56
CONECT   21   22   34
CONECT   22   23   23   24
CONECT   24   25   25   57
CONECT   25   26   33
CONECT   26   27   27   32
CONECT   27   28   58
CONECT   28   29   29   59
CONECT   29   30   31
CONECT   30   60
CONECT   31   32   32   61
CONECT   32   62
CONECT   33   34
CONECT   34   35   35
CONECT   35   63
CONECT   36   37   38   64
CONECT   37   65
CONECT   38   39   40   66
CONECT   39   67
CONECT   40   41   68
CONECT   41   69
END

HMDB0041459
     RDKit          3D
Chamaemeloside
 69 72  0  0  0  0  0  0  0  0999 V2000
   -7.6018   -1.6337   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0913   -1.0580    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1204    0.3123    0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9976   -1.5412    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5775   -1.0010    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6129   -0.2144    2.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -1.3440    3.8229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906   -1.5999    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8798   -1.1183   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4111   -0.3699   -1.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -1.5099   -0.9049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -1.1952   -1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880    0.1241   -1.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    0.3894   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.4267   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    0.9062   -0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.9913   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923    1.6615    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    1.7115    2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.3877    3.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.1070    1.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061    1.1525    2.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    1.7582    3.7264 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2789    0.5133    2.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -0.1522    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747   -0.8365    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -0.8726    1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9464   -1.5273    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0268   -2.1413   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1680   -2.8068   -0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219   -2.1074   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7794   -1.4611   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -0.1618    0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    0.4277    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    0.3894   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121    2.2758   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    1.8051   -3.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356    2.4450   -2.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5926    3.6083   -1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276    1.2733   -2.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746    1.6491   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263   -2.4266   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6718   -0.7906   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6347   -2.0703   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6408    0.6770   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0365   -2.6510    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0379   -1.1963    1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2029   -1.5822    3.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952   -2.7108    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -1.2960    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.9630   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -1.3446   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.0729   -2.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    2.0750   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    2.1616    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    2.8524    3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141    0.5438    2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -0.4162    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8078   -1.5534    1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700   -3.8098   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998   -2.5975   -1.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.4202   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -0.1368   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481    3.3220   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585    2.5520   -3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    2.5519   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764    4.3704   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340    1.1359   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    1.9874   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 15 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 13  1  0
 35 17  1  0
 34 21  1  0
 32 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 15 54  1  0
 18 55  1  0
 20 56  1  0
 24 57  1  0
 27 58  1  0
 28 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 35 63  1  0
 36 64  1  0
 37 65  1  0
 38 66  1  0
 39 67  1  0
 40 68  1  0
 41 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6''-O-(3-Hydroxy-3-methylglutaroyl)cosmosiin	HMDB
7-[[6-O-(4-Carboxy-3-hydroxy-3-methyl-1-oxobutyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one	HMDB
Apigenin 7-[6''-(3-hydroxy-3-methylglutaryl)glucoside]	HMDB
3-Hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoate	Generator
Chamaemeloside	MeSH

Chemical Formula

C₂₇H₂₈O₁₄

Average Molecular Weight

576.5028

Monoisotopic Molecular Weight

576.147905604

IUPAC Name

3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

Traditional Name

3-hydroxy-3-methyl-5-oxo-5-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]pentanoic acid

CAS Registry Number

173356-77-9

SMILES

CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)

InChI Key

WWGLAVUKYJELNJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Benzoic acid
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041459)
Cytoplasm (HMDB: HMDB0041459)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041459)

Source

Exogenous

Food

Food (HMDB: HMDB0041459)

Herb and spice

Herb

Roman camomile (FooDB: FOOD00046)

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041459)

Not Available

Nutrient (HMDB: HMDB0041459)

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	469.1 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	0.4 g/L	ALOGPS
logP	1.04	ALOGPS
logP	0.35	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	135.7 m³·mol⁻¹	ChemAxon
Polarizability	55.18 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
DeepCCS	[M+H]+	216.234	30932474
DeepCCS	[M-H]-	213.839	30932474
DeepCCS	[M-2H]-	246.989	30932474
DeepCCS	[M+Na]+	222.138	30932474
AllCCS	[M+H]+	225.8	32859911
AllCCS	[M+H-H2O]+	224.5	32859911
AllCCS	[M+NH4]+	227.0	32859911
AllCCS	[M+Na]+	227.3	32859911
AllCCS	[M-H]-	223.5	32859911
AllCCS	[M+Na-2H]-	225.5	32859911
AllCCS	[M+HCOO]-	227.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chamaemeloside	CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	6422.5	Standard polar	33892256
Chamaemeloside	CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	4374.4	Standard non polar	33892256
Chamaemeloside	CC(O)(CC(O)=O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O	5405.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chamaemeloside,1TMS,isomer #1	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O)O[Si](C)(C)C	5212.6	Semi standard non polar	33892256
Chamaemeloside,1TMS,isomer #2	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	5067.7	Semi standard non polar	33892256
Chamaemeloside,1TMS,isomer #3	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5143.0	Semi standard non polar	33892256
Chamaemeloside,1TMS,isomer #4	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5190.6	Semi standard non polar	33892256
Chamaemeloside,1TMS,isomer #5	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5196.2	Semi standard non polar	33892256
Chamaemeloside,1TMS,isomer #6	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5194.9	Semi standard non polar	33892256
Chamaemeloside,1TMS,isomer #7	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5187.2	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #1	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	5029.3	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #10	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4962.5	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #11	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4969.1	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #12	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5044.2	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #13	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5047.9	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #14	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5017.0	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #15	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5029.2	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #16	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	5085.2	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #17	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	5061.7	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #18	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	5066.4	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #19	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	5105.8	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #2	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O)O[Si](C)(C)C	5065.9	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #20	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5120.7	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #21	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5106.7	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #3	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O)O[Si](C)(C)C	5100.5	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #4	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	5127.2	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #5	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	5100.2	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #6	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	5113.2	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #7	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4939.5	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #8	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4983.5	Semi standard non polar	33892256
Chamaemeloside,2TMS,isomer #9	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4978.3	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #1	CC(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4844.2	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #10	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	5000.2	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #11	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4946.2	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #12	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4972.2	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #13	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	5023.0	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #14	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	5043.2	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #15	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	5016.9	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #16	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C	4864.1	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #17	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4841.3	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #18	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4808.7	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #19	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4829.2	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #2	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4890.7	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #20	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4894.3	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #21	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4874.0	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #22	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4877.1	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #23	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4902.9	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #24	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4930.2	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #25	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4894.9	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #26	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O	4941.8	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #27	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O	4913.8	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #28	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C	4927.1	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #29	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4942.9	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #3	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4931.3	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #30	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4968.1	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #31	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4931.5	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #32	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4992.4	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #33	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	5004.1	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #34	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4982.5	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #35	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5045.0	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #4	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4893.2	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #5	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4918.8	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #6	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O)O[Si](C)(C)C	4914.4	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #7	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4943.1	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #8	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4892.0	Semi standard non polar	33892256
Chamaemeloside,3TMS,isomer #9	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4922.6	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #1	CC(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4770.0	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #10	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4847.1	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #11	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C	4827.5	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #12	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4797.9	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #13	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4810.8	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #14	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4840.3	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #15	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4858.2	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #16	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4840.3	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #17	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C	4891.2	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #18	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C	4909.2	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #19	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4889.3	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #2	CC(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4757.8	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #20	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C	4964.3	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #21	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C	4776.6	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #22	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4774.7	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #23	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4777.3	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #24	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4766.9	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #25	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4778.4	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #26	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4761.7	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #27	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC(=O)O[Si](C)(C)C	4828.0	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #28	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4840.5	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #29	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4818.3	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #3	CC(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4735.0	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #30	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4866.9	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #31	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4862.4	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #32	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4870.6	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #33	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4853.8	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #34	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4899.3	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #35	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4949.0	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #4	CC(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4759.0	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #5	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4813.9	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #6	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4778.7	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #7	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4794.8	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #8	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4849.1	Semi standard non polar	33892256
Chamaemeloside,4TMS,isomer #9	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	4871.9	Semi standard non polar	33892256
Chamaemeloside,1TBDMS,isomer #1	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	5462.1	Semi standard non polar	33892256
Chamaemeloside,1TBDMS,isomer #2	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5348.8	Semi standard non polar	33892256
Chamaemeloside,1TBDMS,isomer #3	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O	5365.7	Semi standard non polar	33892256
Chamaemeloside,1TBDMS,isomer #4	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5404.0	Semi standard non polar	33892256
Chamaemeloside,1TBDMS,isomer #5	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5449.2	Semi standard non polar	33892256
Chamaemeloside,1TBDMS,isomer #6	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5452.5	Semi standard non polar	33892256
Chamaemeloside,1TBDMS,isomer #7	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5438.8	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #1	CC(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5501.1	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #10	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5456.4	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #11	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	5436.5	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #12	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O	5515.8	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #13	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5495.0	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #14	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5498.0	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #15	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5488.4	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #16	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5518.8	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #17	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5528.5	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #18	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5504.6	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #19	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5535.2	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #2	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	5516.5	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #20	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5553.5	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #21	CC(O)(CC(=O)O)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5538.9	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #3	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C	5543.4	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #4	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C	5543.3	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #5	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C	5546.4	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #6	CC(CC(=O)O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5531.4	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #7	CC(O)(CC(=O)OCC1OC(OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5443.7	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #8	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4)OC3=C2)C(O)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5477.0	Semi standard non polar	33892256
Chamaemeloside,2TBDMS,isomer #9	CC(O)(CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC(=O)O[Si](C)(C)C(C)(C)C	5446.0	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 - Chamaemeloside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9142370000-dd0ceeac4e26a6539121	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (1 TMS) - 70eV, Positive	splash10-0540-9122126000-45d5d080cc0fb6eadca1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS ("Chamaemeloside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chamaemeloside GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - Chamaemeloside 10V, Positive-QTOF	splash10-05fu-1250290000-9290889fbccbb03108d3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chamaemeloside 20V, Positive-QTOF	splash10-00di-0190020000-8a00904d21bdde0aa7ac	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chamaemeloside 40V, Positive-QTOF	splash10-0fk9-1290000000-656f45ce4328a94f1417	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chamaemeloside 10V, Negative-QTOF	splash10-02vl-2950180000-4e9bd919f5584633a8ec	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chamaemeloside 20V, Negative-QTOF	splash10-014i-2980110000-a7530d9344b7dbf38d73	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chamaemeloside 40V, Negative-QTOF	splash10-014i-2790000000-b1f2f3f9fd93c4928b97	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chamaemeloside 10V, Negative-QTOF	splash10-004i-0000090000-31f25659b558c1347d5b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chamaemeloside 20V, Negative-QTOF	splash10-004i-0000090000-c85768b05a6c31050f97	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chamaemeloside 40V, Negative-QTOF	splash10-0a4i-0900530000-678372cedb0c785e8b55	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chamaemeloside 10V, Positive-QTOF	splash10-004i-0000090000-bc35e2d4c00896495088	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chamaemeloside 20V, Positive-QTOF	splash10-004i-0000090000-bc35e2d4c00896495088	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chamaemeloside 40V, Positive-QTOF	splash10-0a6r-0600960000-b303657693ad85af9bb9	2021-09-23	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

FDB021416

KNApSAcK ID

C00013617

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

59492121

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1892661

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 Chamaemeloside (HMDB0041459)

MOL for HMDB0041459 (Chamaemeloside)

3D MOL for HMDB0041459 (Chamaemeloside)

3D SDF for HMDB0041459 (Chamaemeloside)

3D-SDF for HMDB0041459 (Chamaemeloside)

PDB for HMDB0041459 (Chamaemeloside)

3D PDB for HMDB0041459 (Chamaemeloside)

SMILES for HMDB0041459 (Chamaemeloside)

INCHI for HMDB0041459 (Chamaemeloside)

Structure for HMDB0041459 (Chamaemeloside)

3D Structure for HMDB0041459 (Chamaemeloside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra