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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:52:24 UTC

Update Date

2022-03-07 02:54:17 UTC

HMDB ID

HMDB0034942

Secondary Accession Numbers

HMDB34942

Metabolite Identification

Common Name

Geniposidic acid

Description

Geniposidic acid, also known as geniposidate, belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Based on a literature review a small amount of articles have been published on Geniposidic acid.

Structure

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

  Mrv0541 05061308082D          

 26 28  0  0  0  0            999 V2000
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
M  END

HMDB0034942
     RDKit          3D
Geniposidic acid
 48 50  0  0  0  0  0  0  0  0999 V2000
   -5.6146    1.8048    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    2.5275    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    3.8436    1.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    2.0135    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    2.7523   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.1143   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    0.7601   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    0.7119    0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.0971   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -1.0413    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -1.3045   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.6937    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -2.7994    1.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -0.3327    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -0.5276    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    1.0486    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.8787   -0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    1.0457   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    2.3576   -0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    0.0863    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.3484   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -2.4052   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -3.6432   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -1.6211    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -0.3460    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    0.6232   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    4.5898    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    3.7805    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    0.3068   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -0.1919   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.2690   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -2.8300    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -3.4923   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -3.2851    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -0.6198    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475    0.3069    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    1.4794    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    2.8428   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.7579   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    2.7307   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.2822    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -2.4879    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -2.2116   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -3.7111   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -2.5597   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -0.3650   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474   -0.1917    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    0.5359   -1.4116 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  2  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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 26  4  1  0
 18  9  1  0
 26 20  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
M  END

  Mrv0541 05061308082D          

 26 28  0  0  0  0            999 V2000
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034942

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)

> <INCHI_KEY>
ZJDOESGVOWAULF-UHFFFAOYSA-N

> <FORMULA>
C16H22O10

> <MOLECULAR_WEIGHT>
374.3399

> <EXACT_MASS>
374.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.581434963574196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-2.593958694666666

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.20651525461768

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.222503321747324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.735421632953014

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
83.73750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034942
     RDKit          3D
Geniposidic acid
 48 50  0  0  0  0  0  0  0  0999 V2000
   -5.6146    1.8048    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    2.5275    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    3.8436    1.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    2.0135    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    2.7523   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.1143   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    0.7601   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    0.7119    0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.0971   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -1.0413    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -1.3045   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.6937    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -2.7994    1.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -0.3327    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -0.5276    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    1.0486    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.8787   -0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    1.0457   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    2.3576   -0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    0.0863    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.3484   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -2.4052   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -3.6432   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -1.6211    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -0.3460    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    0.6232   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    4.5898    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    3.7805    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    0.3068   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -0.1919   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.2690   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -2.8300    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -3.4923   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -3.2851    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -0.6198    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475    0.3069    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    1.4794    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    2.8428   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.7579   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    2.7307   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.2822    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -2.4879    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -2.2116   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -3.7111   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -2.5597   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -0.3650   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474   -0.1917    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    0.5359   -1.4116 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  2  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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 26  4  1  0
 18  9  1  0
 26 20  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  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       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.877  -3.085   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.122  -7.700   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      11.455  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.454   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.454  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    6   17                                                       
CONECT    4    9   18                                                       
CONECT    5    8   24                                                       
CONECT    6    1    3   10                                                  
CONECT    7    2    8   10                                                  
CONECT    8    5    7   14                                                  
CONECT    9    4   11   25                                                  
CONECT   10    6    7   15                                                  
CONECT   11    9   12   19                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   16   21                                                  
CONECT   14    8   22   23                                                  
CONECT   15   10   24   26                                                  
CONECT   16   13   25   26                                                  
CONECT   17    3                                                            
CONECT   18    4                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   14                                                            
CONECT   24    5   15                                                       
CONECT   25    9   16                                                       
CONECT   26   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0034942
HETATM    1  O1  UNL     1      -5.615   1.805   1.022  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.626   2.528   0.841  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.631   3.844   1.282  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.469   2.014   0.175  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.372   2.752  -0.047  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.332   2.114  -0.705  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.972   0.760  -0.530  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.227   0.712   0.209  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.248   0.097  -0.510  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.723  -1.041   0.099  1.00  0.00           O  
HETATM   11  C6  UNL     1       3.060  -1.305  -0.213  1.00  0.00           C  
HETATM   12  C7  UNL     1       3.419  -2.694   0.268  1.00  0.00           C  
HETATM   13  O6  UNL     1       3.244  -2.799   1.660  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.909  -0.333   0.591  1.00  0.00           C  
HETATM   15  O7  UNL     1       5.246  -0.528   0.250  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.424   1.049   0.293  1.00  0.00           C  
HETATM   17  O8  UNL     1       4.464   1.879  -0.105  1.00  0.00           O  
HETATM   18  C10 UNL     1       2.388   1.046  -0.797  1.00  0.00           C  
HETATM   19  O9  UNL     1       1.951   2.358  -0.955  1.00  0.00           O  
HETATM   20  C11 UNL     1      -2.067   0.086   0.218  1.00  0.00           C  
HETATM   21  C12 UNL     1      -2.242  -1.348  -0.000  1.00  0.00           C  
HETATM   22  C13 UNL     1      -1.217  -2.405  -0.280  1.00  0.00           C  
HETATM   23  O10 UNL     1      -1.832  -3.643  -0.420  1.00  0.00           O  
HETATM   24  C14 UNL     1      -3.540  -1.621   0.088  1.00  0.00           C  
HETATM   25  C15 UNL     1      -4.306  -0.346   0.375  1.00  0.00           C  
HETATM   26  C16 UNL     1      -3.379   0.623  -0.327  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.136   4.590   0.823  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.342   3.780   0.283  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.863   0.307  -1.518  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.819  -0.192  -1.493  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.269  -1.269  -1.289  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.504  -2.830   0.083  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.895  -3.492  -0.272  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.967  -3.285   2.092  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.809  -0.620   1.667  1.00  0.00           H  
HETATM   36  H10 UNL     1       5.748   0.307   0.194  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.015   1.479   1.236  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.186   2.843  -0.026  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.889   0.758  -1.743  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.138   2.731  -1.847  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.010   0.282   1.319  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.556  -2.488   0.621  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.655  -2.212  -1.208  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.376  -3.711  -1.239  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.047  -2.560  -0.013  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.307  -0.365  -0.050  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.247  -0.192   1.453  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.400   0.536  -1.412  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5    5   26
CONECT    5    6   28
CONECT    6    7
CONECT    7    8   20   29
CONECT    8    9
CONECT    9   10   18   30
CONECT   10   11
CONECT   11   12   14   31
CONECT   12   13   32   33
CONECT   13   34
CONECT   14   15   16   35
CONECT   15   36
CONECT   16   17   18   37
CONECT   17   38
CONECT   18   19   39
CONECT   19   40
CONECT   20   21   26   41
CONECT   21   22   24   24
CONECT   22   23   42   43
CONECT   23   44
CONECT   24   25   45
CONECT   25   26   46   47
CONECT   26   48
END

HMDB0034942
     RDKit          3D
Geniposidic acid
 48 50  0  0  0  0  0  0  0  0999 V2000
   -5.6146    1.8048    1.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    2.5275    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308    3.8436    1.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    2.0135    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    2.7523   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    2.1143   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    0.7601   -0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2270    0.7119    0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.0971   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -1.0413    0.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -1.3045   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.6937    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -2.7994    1.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   -0.3327    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -0.5276    0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    1.0486    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.8787   -0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    1.0457   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    2.3576   -0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    0.0863    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.3484   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -2.4052   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315   -3.6432   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396   -1.6211    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -0.3460    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785    0.6232   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    4.5898    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    3.7805    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    0.3068   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -0.1919   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.2690   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -2.8300    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -3.4923   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -3.2851    2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -0.6198    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7475    0.3069    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148    1.4794    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1861    2.8428   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8894    0.7579   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    2.7307   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.2822    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -2.4879    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552   -2.2116   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -3.7111   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -2.5597   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074   -0.3650   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474   -0.1917    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4000    0.5359   -1.4116 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  2  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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  1  0
 26  4  1  0
 18  9  1  0
 26 20  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Geniposidate	Generator
7-(Hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate	HMDB

Chemical Formula

C₁₆H₂₂O₁₀

Average Molecular Weight

374.3399

Monoisotopic Molecular Weight

374.121296924

IUPAC Name

7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

CAS Registry Number

27741-01-1

SMILES

OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)

InChI Key

ZJDOESGVOWAULF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Vinylogous ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034942)

Source

Endogenous

Endogenous (HMDB: HMDB0034942)

Plant

Plant (HMDB: HMDB0034942)

Animal

Animal (HMDB: HMDB0034942)

Exogenous

Food

Food (HMDB: HMDB0034942)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Exogenous (HMDB: HMDB0034942)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034942)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034942)

Lipid metabolism pathway (HMDB: HMDB0034942)

Cellular process

Cell signaling (HMDB: HMDB0034942)

Biochemical process

Lipid transport (HMDB: HMDB0034942)

Role

Biological role

Energy source (HMDB: HMDB0034942)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034942)

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	1000000 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	22.5 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.6	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	83.74 m³·mol⁻¹	ChemAxon
Polarizability	35.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.203	31661259
DarkChem	[M-H]-	178.356	31661259
DeepCCS	[M-2H]-	214.181	30932474
DeepCCS	[M+Na]+	189.861	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.9	32859911
AllCCS	[M+NH4]+	187.1	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	182.8	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Geniposidic acid	OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O	4406.5	Standard polar	33892256
Geniposidic acid	OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O	3167.7	Standard non polar	33892256
Geniposidic acid	OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O	3281.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Geniposidic acid,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C(O)C1O	3266.9	Semi standard non polar	33892256
Geniposidic acid,1TMS,isomer #2	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	3251.5	Semi standard non polar	33892256
Geniposidic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CCC12	3223.6	Semi standard non polar	33892256
Geniposidic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3CC=C(CO)C23)OC(CO)C(O)C1O	3261.4	Semi standard non polar	33892256
Geniposidic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C1O	3259.9	Semi standard non polar	33892256
Geniposidic acid,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C1O	3254.6	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3CC=C(CO)C23)C(O)C(O)C1O	3197.8	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C(CO)=CCC12	3180.6	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C(CO)=CCC12	3170.1	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C(CO)=CCC12	3192.4	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C)C1O	3217.1	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3CC=C(CO)C23)OC(CO)C(O)C1O[Si](C)(C)C	3249.4	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C1O[Si](C)(C)C	3239.4	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #2	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C12	3231.4	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C)C(O)C1O	3245.4	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C(O[Si](C)(C)C)C1O	3238.1	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C(O)C1O[Si](C)(C)C	3241.7	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #6	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C12	3188.9	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #7	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C12	3213.1	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #8	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C12	3209.6	Semi standard non polar	33892256
Geniposidic acid,2TMS,isomer #9	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C12	3221.8	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #1	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C12	3101.3	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3214.5	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #11	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C12	3129.1	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #12	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C12	3111.4	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #13	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C12	3112.5	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #14	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C12	3188.8	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #15	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C12	3180.6	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #16	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12	3178.6	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C(CO)=CCC12	3141.2	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C(CO)=CCC12	3130.4	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C(CO)=CCC12	3133.0	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3CC=C(CO)C23)C(O[Si](C)(C)C)C(O)C1O	3126.0	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3232.1	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3CC=C(CO)C23)C(O)C(O[Si](C)(C)C)C1O	3117.3	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3CC=C(CO)C23)C(O)C(O)C1O[Si](C)(C)C	3128.1	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #5	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C12	3183.9	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #6	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C12	3159.4	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #7	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C12	3182.6	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3201.9	Semi standard non polar	33892256
Geniposidic acid,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3201.9	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #1	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C12	3049.4	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3195.8	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #11	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C12	3044.1	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #12	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C12	3050.2	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #13	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12	3025.7	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #14	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12	3150.9	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C(CO)=CCC12	3082.1	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #2	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C12	3029.4	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #3	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C12	3039.0	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3CC=C(CO)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3054.1	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3CC=C(CO)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3067.9	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3CC=C(CO)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3078.5	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #7	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C12	3142.6	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #8	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C12	3130.2	Semi standard non polar	33892256
Geniposidic acid,4TMS,isomer #9	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12	3119.3	Semi standard non polar	33892256
Geniposidic acid,5TMS,isomer #1	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C12	2985.9	Semi standard non polar	33892256
Geniposidic acid,5TMS,isomer #2	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C12	2980.9	Semi standard non polar	33892256
Geniposidic acid,5TMS,isomer #3	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12	2966.7	Semi standard non polar	33892256
Geniposidic acid,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3CC=C(CO)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2989.4	Semi standard non polar	33892256
Geniposidic acid,5TMS,isomer #5	C[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12	3083.7	Semi standard non polar	33892256
Geniposidic acid,5TMS,isomer #6	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12	2958.4	Semi standard non polar	33892256
Geniposidic acid,6TMS,isomer #1	C[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C12	2914.0	Semi standard non polar	33892256
Geniposidic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C(O)C1O	3515.6	Semi standard non polar	33892256
Geniposidic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12	3521.3	Semi standard non polar	33892256
Geniposidic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CCC12	3491.6	Semi standard non polar	33892256
Geniposidic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3CC=C(CO)C23)OC(CO)C(O)C1O	3525.6	Semi standard non polar	33892256
Geniposidic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C1O	3530.2	Semi standard non polar	33892256
Geniposidic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C1O	3526.7	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3CC=C(CO)C23)C(O)C(O)C1O	3610.4	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C(CO)=CCC12	3628.5	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C(CO)=CCC12	3633.5	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C(CO)=CCC12	3626.1	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C(C)(C)C)C1O	3670.4	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3CC=C(CO)C23)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3684.7	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C1O[Si](C)(C)C(C)(C)C	3681.0	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C12	3647.6	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3656.0	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3663.7	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3657.9	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C12	3646.6	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C12	3678.5	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C12	3679.9	Semi standard non polar	33892256
Geniposidic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C12	3671.0	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C12	3753.8	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3819.7	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C12	3789.8	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C12	3801.6	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C12	3780.9	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C12	3837.8	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C12	3823.9	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C12	3834.0	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C2C(CO)=CCC12	3786.4	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C2C(CO)=CCC12	3776.2	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C(CO)=CCC12	3784.7	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3CC=C(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3742.8	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3821.5	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3CC=C(CO)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3772.5	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3CC=C(CO)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3749.2	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C12	3797.0	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C12	3827.3	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C12	3793.2	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3808.6	Semi standard non polar	33892256
Geniposidic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3812.3	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C12	3925.5	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3CC=C(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3974.3	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C12	3936.8	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C12	3933.9	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C12	3933.0	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C12	3977.3	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C2C(CO)=CCC12	3910.6	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C12	3943.7	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C12	3919.9	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3CC=C(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3920.9	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3CC=C(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3922.5	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3CC=C(CO)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3935.7	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C12	3996.8	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C12	3983.0	Semi standard non polar	33892256
Geniposidic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C12	3982.5	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 - Geniposidic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052e-9425000000-fca03c21c13c3909d3cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geniposidic acid GC-MS (4 TMS) - 70eV, Positive	splash10-0002-2723049000-90b44f7f5259a1d0772d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geniposidic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geniposidic 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 - Geniposidic acid 10V, Positive-QTOF	splash10-08fs-0926000000-45cf92e48bd8c9f6527b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geniposidic acid 20V, Positive-QTOF	splash10-0002-0902000000-0b93ac9eafd9092b1e6a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geniposidic acid 40V, Positive-QTOF	splash10-0002-4900000000-b722af45f3ca08684d75	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geniposidic acid 10V, Negative-QTOF	splash10-03kc-1549000000-b1fa7aaadb1b0df619b0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geniposidic acid 20V, Negative-QTOF	splash10-03dl-1923000000-eafd7897025d63b2f572	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geniposidic acid 40V, Negative-QTOF	splash10-01ox-5920000000-476c6ea1f06811b2b456	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geniposidic acid 10V, Positive-QTOF	splash10-004j-0903000000-89357f5dfb54770b5f52	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geniposidic acid 20V, Positive-QTOF	splash10-004j-0900000000-7475fe3ceb9d0d08f6d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geniposidic acid 40V, Positive-QTOF	splash10-0avi-5900000000-6d5c216d7f3eb973350e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geniposidic acid 10V, Negative-QTOF	splash10-00di-0209000000-19bcaa18e2fa7411858b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geniposidic acid 20V, Negative-QTOF	splash10-0629-5945000000-586c9397440e29ba2331	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geniposidic acid 40V, Negative-QTOF	splash10-0006-5920000000-2ff91c396d00168d9f62	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Geniposidic acid

METLIN ID

Not Available

PubChem Compound

323273

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1846521

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Geniposidic acid (HMDB0034942)

MOL for HMDB0034942 (Geniposidic acid)

3D MOL for HMDB0034942 (Geniposidic acid)

3D SDF for HMDB0034942 (Geniposidic acid)

3D-SDF for HMDB0034942 (Geniposidic acid)

PDB for HMDB0034942 (Geniposidic acid)

3D PDB for HMDB0034942 (Geniposidic acid)

SMILES for HMDB0034942 (Geniposidic acid)

INCHI for HMDB0034942 (Geniposidic acid)

Structure for HMDB0034942 (Geniposidic acid)

3D Structure for HMDB0034942 (Geniposidic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra