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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:37:07 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035608

Secondary Accession Numbers

HMDB35608

Metabolite Identification

Common Name

Monotropein

Description

Monotropein 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 Monotropein.

Structure

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


  Mrv0541 05061308352D          

 27 29  0  0  0  0            999 V2000
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    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
    1.0654   -0.6674    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
    1.7798   -0.2549    0.0000 C   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
    1.0654   -1.4924    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
    2.1154   -1.0086    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  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 18  5  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26  8  1  0  0  0  0
 26 15  1  0  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
M  END

HMDB0035608
     RDKit          3D
Monotropein
 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.2013    0.3364    5.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.4348    3.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    0.4438    3.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    0.5334    2.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    0.5169    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    0.6070    2.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.2297    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -0.6850    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.1352   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.0601    0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    0.4150   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    1.0128   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    2.0826    0.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -0.7282   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -0.3516   -2.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -1.7134   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -2.4972   -0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -0.8888   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -0.0201   -2.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -0.2927    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.6541    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    0.1410    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -0.4695   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.3935   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -1.5845   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.7859   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    1.0091   -2.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -0.1043    4.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    0.4299    4.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    1.1437    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    0.9021   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    1.2157   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    0.2231    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268    1.3901   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    1.8885    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -1.2783   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178    0.6144   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -2.2910   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -2.7609   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -1.5212   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.3439   -3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -1.3016    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    1.6814    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    0.2218    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829   -0.9578   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -2.3276   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    0.6075   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    1.6957   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    1.4902   -2.9369 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  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 21  4  1  0
 18  9  1  0
 24 20  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
M  END


  Mrv0541 05061308352D          

 27 29  0  0  0  0            999 V2000
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    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
    1.0654   -0.6674    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
    1.7798   -0.2549    0.0000 C   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
    1.0654   -1.4924    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
    2.1154   -1.0086    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  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  2  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 18  5  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26  8  1  0  0  0  0
 26 15  1  0  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035608

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)

> <INCHI_KEY>
HPWWQPXTUDMRBI-UHFFFAOYSA-N

> <FORMULA>
C16H22O11

> <MOLECULAR_WEIGHT>
390.3393

> <EXACT_MASS>
390.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
36.41367002525281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.292614024

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.165343135270124

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.144053110197084

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847602026636

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999995

> <JCHEM_REFRACTIVITY>
85.0174

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035608
     RDKit          3D
Monotropein
 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.2013    0.3364    5.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.4348    3.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    0.4438    3.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    0.5334    2.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    0.5169    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    0.6070    2.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.2297    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -0.6850    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.1352   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.0601    0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    0.4150   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    1.0128   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    2.0826    0.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -0.7282   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -0.3516   -2.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -1.7134   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -2.4972   -0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -0.8888   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -0.0201   -2.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -0.2927    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.6541    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    0.1410    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -0.4695   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.3935   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -1.5845   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.7859   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    1.0091   -2.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -0.1043    4.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    0.4299    4.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    1.1437    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    0.9021   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    1.2157   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    0.2231    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268    1.3901   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    1.8885    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -1.2783   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178    0.6144   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -2.2910   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -2.7609   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -1.5212   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.3439   -3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -1.3016    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    1.6814    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    0.2218    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829   -0.9578   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -2.3276   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    0.6075   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    1.6957   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    1.4902   -2.9369 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  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 21  4  1  0
 18  9  1  0
 24 20  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  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       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.989  -1.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.122  -7.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.989  -2.786   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       3.949  -1.883   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.454  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1   16                                                       
CONECT    3    8   17                                                       
CONECT    4    7   25                                                       
CONECT    5   16   18                                                       
CONECT    6    1    7    9                                                  
CONECT    7    4    6   13                                                  
CONECT    8    3   10   26                                                  
CONECT    9    6   14   16                                                  
CONECT   10    8   11   19                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   15   21                                                  
CONECT   13    7   22   23                                                  
CONECT   14    9   25   27                                                  
CONECT   15   12   26   27                                                  
CONECT   16    2    5    9   24                                             
CONECT   17    3                                                            
CONECT   18    5                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   13                                                            
CONECT   24   16                                                            
CONECT   25    4   14                                                       
CONECT   26    8   15                                                       
CONECT   27   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0035608
HETATM    1  O1  UNL     1      -3.201   0.336   5.152  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.585   0.435   3.961  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.948   0.444   3.745  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.652   0.533   2.894  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.341   0.517   3.214  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.366   0.607   2.252  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.572   0.230   0.868  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.431  -0.685   0.549  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.303  -0.135  -0.351  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.602  -0.060   0.220  1.00  0.00           O  
HETATM   11  C6  UNL     1       3.449   0.415  -0.773  1.00  0.00           C  
HETATM   12  C7  UNL     1       4.711   1.013  -0.199  1.00  0.00           C  
HETATM   13  O6  UNL     1       4.448   2.083   0.647  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.855  -0.728  -1.683  1.00  0.00           C  
HETATM   15  O7  UNL     1       4.098  -0.352  -2.977  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.674  -1.713  -1.628  1.00  0.00           C  
HETATM   17  O8  UNL     1       2.839  -2.497  -0.516  1.00  0.00           O  
HETATM   18  C10 UNL     1       1.413  -0.889  -1.639  1.00  0.00           C  
HETATM   19  O9  UNL     1       1.552  -0.020  -2.744  1.00  0.00           O  
HETATM   20  C11 UNL     1      -1.933  -0.293   0.763  1.00  0.00           C  
HETATM   21  C12 UNL     1      -2.899   0.654   1.450  1.00  0.00           C  
HETATM   22  C13 UNL     1      -4.183   0.141   0.995  1.00  0.00           C  
HETATM   23  C14 UNL     1      -4.031  -0.469  -0.171  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.569  -0.393  -0.581  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.297  -1.585  -1.227  1.00  0.00           O  
HETATM   26  C16 UNL     1      -2.466   0.786  -1.472  1.00  0.00           C  
HETATM   27  O11 UNL     1      -1.264   1.009  -2.079  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.552  -0.104   4.347  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.027   0.430   4.257  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.440   1.144   0.260  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.971   0.902  -0.579  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.926   1.216  -1.324  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.338   0.223   0.295  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.327   1.390  -1.042  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.705   1.889   1.564  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.739  -1.278  -1.303  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.118   0.614  -3.107  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.710  -2.291  -2.583  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.750  -2.761  -0.322  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.525  -1.521  -1.849  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.022  -0.344  -3.496  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.000  -1.302   1.248  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.694   1.681   1.069  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.136   0.222   1.487  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.783  -0.958  -0.781  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.109  -2.328  -0.607  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.207   0.607  -2.309  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.874   1.696  -0.960  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.376   1.490  -2.937  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5    5   21
CONECT    5    6   29
CONECT    6    7
CONECT    7    8   20   30
CONECT    8    9
CONECT    9   10   18   31
CONECT   10   11
CONECT   11   12   14   32
CONECT   12   13   33   34
CONECT   13   35
CONECT   14   15   16   36
CONECT   15   37
CONECT   16   17   18   38
CONECT   17   39
CONECT   18   19   40
CONECT   19   41
CONECT   20   21   24   42
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24   45
CONECT   24   25   26
CONECT   25   46
CONECT   26   27   47   48
CONECT   27   49
END

HMDB0035608
     RDKit          3D
Monotropein
 49 51  0  0  0  0  0  0  0  0999 V2000
   -3.2013    0.3364    5.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.4348    3.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9480    0.4438    3.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520    0.5334    2.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    0.5169    3.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    0.6070    2.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.2297    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -0.6850    0.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.1352   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.0601    0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    0.4150   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    1.0128   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481    2.0826    0.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -0.7282   -1.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -0.3516   -2.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -1.7134   -1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -2.4972   -0.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -0.8888   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5517   -0.0201   -2.7439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -0.2927    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    0.6541    1.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833    0.1410    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -0.4695   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -0.3935   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -1.5845   -1.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.7859   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640    1.0091   -2.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -0.1043    4.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271    0.4299    4.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    1.1437    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    0.9021   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262    1.2157   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377    0.2231    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3268    1.3901   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054    1.8885    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7389   -1.2783   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178    0.6144   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -2.2910   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -2.7609   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253   -1.5212   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -0.3439   -3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -1.3016    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    1.6814    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1356    0.2218    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7829   -0.9578   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -2.3276   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2069    0.6075   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    1.6957   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    1.4902   -2.9369 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  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 21  4  1  0
 18  9  1  0
 24 20  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Monotropein (8ci)	HMDB
Monotropeine	HMDB
7-Hydroxy-7-(hydroxymethyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,7H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator

Chemical Formula

C₁₆H₂₂O₁₁

Average Molecular Weight

390.3393

Monoisotopic Molecular Weight

390.116211546

IUPAC Name

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

Traditional Name

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

CAS Registry Number

5945-50-6

SMILES

OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)

InChI Key

HPWWQPXTUDMRBI-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
Tertiary alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	175 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	50.2 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-3.3	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Acidic)	4.14	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.02 m³·mol⁻¹	ChemAxon
Polarizability	36.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	187.938	31661259
DarkChem	[M-H]-	183.098	31661259
DeepCCS	[M-2H]-	214.636	30932474
DeepCCS	[M+Na]+	190.17	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	184.4	32859911
AllCCS	[M+NH4]+	189.4	32859911
AllCCS	[M+Na]+	190.0	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	185.1	32859911
AllCCS	[M+HCOO]-	184.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Monotropein	OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O	4037.5	Standard polar	33892256
Monotropein	OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O	3243.0	Standard non polar	33892256
Monotropein	OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O	3383.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Monotropein,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C(O)C1O	3325.5	Semi standard non polar	33892256
Monotropein,1TMS,isomer #2	C[Si](C)(C)OC1(CO)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	3364.5	Semi standard non polar	33892256
Monotropein,1TMS,isomer #3	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	3316.9	Semi standard non polar	33892256
Monotropein,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO	3296.0	Semi standard non polar	33892256
Monotropein,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)OC(CO)C(O)C1O	3325.0	Semi standard non polar	33892256
Monotropein,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C1O	3318.0	Semi standard non polar	33892256
Monotropein,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C1O	3316.8	Semi standard non polar	33892256
Monotropein,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO)C23)C(O)C(O)C1O	3223.4	Semi standard non polar	33892256
Monotropein,2TMS,isomer #10	C[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C1O	3319.4	Semi standard non polar	33892256
Monotropein,2TMS,isomer #11	C[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)OC(CO)C(O)C1O	3337.3	Semi standard non polar	33892256
Monotropein,2TMS,isomer #12	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C21	3214.1	Semi standard non polar	33892256
Monotropein,2TMS,isomer #13	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	3287.3	Semi standard non polar	33892256
Monotropein,2TMS,isomer #14	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	3271.7	Semi standard non polar	33892256
Monotropein,2TMS,isomer #15	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	3286.9	Semi standard non polar	33892256
Monotropein,2TMS,isomer #16	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1C=CC2(O)CO	3241.4	Semi standard non polar	33892256
Monotropein,2TMS,isomer #17	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1C=CC2(O)CO	3225.2	Semi standard non polar	33892256
Monotropein,2TMS,isomer #18	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1C=CC2(O)CO	3238.4	Semi standard non polar	33892256
Monotropein,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C)C1O	3280.1	Semi standard non polar	33892256
Monotropein,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O)C(O)C1O	3333.6	Semi standard non polar	33892256
Monotropein,2TMS,isomer #20	C[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)OC(CO)C(O)C1O[Si](C)(C)C	3293.1	Semi standard non polar	33892256
Monotropein,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C1O[Si](C)(C)C	3292.8	Semi standard non polar	33892256
Monotropein,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O)C(O)C1O	3286.1	Semi standard non polar	33892256
Monotropein,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C)C(O)C1O	3302.3	Semi standard non polar	33892256
Monotropein,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C(O[Si](C)(C)C)C1O	3301.2	Semi standard non polar	33892256
Monotropein,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C(O)C1O[Si](C)(C)C	3303.5	Semi standard non polar	33892256
Monotropein,2TMS,isomer #7	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	3311.2	Semi standard non polar	33892256
Monotropein,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(CO)O[Si](C)(C)C	3293.0	Semi standard non polar	33892256
Monotropein,2TMS,isomer #9	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O)C1O	3328.6	Semi standard non polar	33892256
Monotropein,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O)C(O)C1O	3172.4	Semi standard non polar	33892256
Monotropein,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O	3219.7	Semi standard non polar	33892256
Monotropein,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O	3191.1	Semi standard non polar	33892256
Monotropein,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C	3224.4	Semi standard non polar	33892256
Monotropein,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3243.3	Semi standard non polar	33892256
Monotropein,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3262.4	Semi standard non polar	33892256
Monotropein,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3260.5	Semi standard non polar	33892256
Monotropein,3TMS,isomer #16	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C21	3135.6	Semi standard non polar	33892256
Monotropein,3TMS,isomer #17	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	3259.8	Semi standard non polar	33892256
Monotropein,3TMS,isomer #18	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	3209.9	Semi standard non polar	33892256
Monotropein,3TMS,isomer #19	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	3249.7	Semi standard non polar	33892256
Monotropein,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O)C(O)C1O	3101.6	Semi standard non polar	33892256
Monotropein,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C2C1C=CC2(CO)O[Si](C)(C)C	3208.1	Semi standard non polar	33892256
Monotropein,3TMS,isomer #21	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C2C1C=CC2(CO)O[Si](C)(C)C	3186.8	Semi standard non polar	33892256
Monotropein,3TMS,isomer #22	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C2C1C=CC2(CO)O[Si](C)(C)C	3191.1	Semi standard non polar	33892256
Monotropein,3TMS,isomer #23	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C1O	3281.8	Semi standard non polar	33892256
Monotropein,3TMS,isomer #24	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O)C1O[Si](C)(C)C	3290.5	Semi standard non polar	33892256
Monotropein,3TMS,isomer #25	C[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)OC(CO)C(O)C1O[Si](C)(C)C	3282.1	Semi standard non polar	33892256
Monotropein,3TMS,isomer #26	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	3131.5	Semi standard non polar	33892256
Monotropein,3TMS,isomer #27	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	3097.2	Semi standard non polar	33892256
Monotropein,3TMS,isomer #28	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	3108.7	Semi standard non polar	33892256
Monotropein,3TMS,isomer #29	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	3223.4	Semi standard non polar	33892256
Monotropein,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C)C(O)C1O	3154.9	Semi standard non polar	33892256
Monotropein,3TMS,isomer #30	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3220.0	Semi standard non polar	33892256
Monotropein,3TMS,isomer #31	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3208.2	Semi standard non polar	33892256
Monotropein,3TMS,isomer #32	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1C=CC2(O)CO	3163.8	Semi standard non polar	33892256
Monotropein,3TMS,isomer #33	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1C=CC2(O)CO	3166.4	Semi standard non polar	33892256
Monotropein,3TMS,isomer #34	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1C=CC2(O)CO	3151.4	Semi standard non polar	33892256
Monotropein,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3263.4	Semi standard non polar	33892256
Monotropein,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO)C23)C(O)C(O[Si](C)(C)C)C1O	3136.3	Semi standard non polar	33892256
Monotropein,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO)C23)C(O)C(O)C1O[Si](C)(C)C	3159.3	Semi standard non polar	33892256
Monotropein,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O)C(O)C1O	3231.1	Semi standard non polar	33892256
Monotropein,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O	3284.2	Semi standard non polar	33892256
Monotropein,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O	3267.1	Semi standard non polar	33892256
Monotropein,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C	3286.2	Semi standard non polar	33892256
Monotropein,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O)C(O)C1O	3012.4	Semi standard non polar	33892256
Monotropein,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3075.7	Semi standard non polar	33892256
Monotropein,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O	3138.1	Semi standard non polar	33892256
Monotropein,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O	3108.2	Semi standard non polar	33892256
Monotropein,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C	3147.8	Semi standard non polar	33892256
Monotropein,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3192.5	Semi standard non polar	33892256
Monotropein,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3211.7	Semi standard non polar	33892256
Monotropein,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3215.2	Semi standard non polar	33892256
Monotropein,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3111.6	Semi standard non polar	33892256
Monotropein,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3135.6	Semi standard non polar	33892256
Monotropein,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3132.6	Semi standard non polar	33892256
Monotropein,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O	3073.2	Semi standard non polar	33892256
Monotropein,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3221.4	Semi standard non polar	33892256
Monotropein,4TMS,isomer #21	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C21	3050.0	Semi standard non polar	33892256
Monotropein,4TMS,isomer #22	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C21	3019.9	Semi standard non polar	33892256
Monotropein,4TMS,isomer #23	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C21	3035.0	Semi standard non polar	33892256
Monotropein,4TMS,isomer #24	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	3158.3	Semi standard non polar	33892256
Monotropein,4TMS,isomer #25	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3162.8	Semi standard non polar	33892256
Monotropein,4TMS,isomer #26	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3136.2	Semi standard non polar	33892256
Monotropein,4TMS,isomer #27	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C2C1C=CC2(CO)O[Si](C)(C)C	3105.1	Semi standard non polar	33892256
Monotropein,4TMS,isomer #28	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C2C1C=CC2(CO)O[Si](C)(C)C	3114.6	Semi standard non polar	33892256
Monotropein,4TMS,isomer #29	C[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C2C1C=CC2(CO)O[Si](C)(C)C	3090.3	Semi standard non polar	33892256
Monotropein,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O	3060.8	Semi standard non polar	33892256
Monotropein,4TMS,isomer #30	C[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3238.1	Semi standard non polar	33892256
Monotropein,4TMS,isomer #31	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	3010.5	Semi standard non polar	33892256
Monotropein,4TMS,isomer #32	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	3024.4	Semi standard non polar	33892256
Monotropein,4TMS,isomer #33	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2997.9	Semi standard non polar	33892256
Monotropein,4TMS,isomer #34	C[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3147.5	Semi standard non polar	33892256
Monotropein,4TMS,isomer #35	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)C2C1C=CC2(O)CO	3088.4	Semi standard non polar	33892256
Monotropein,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C	3080.0	Semi standard non polar	33892256
Monotropein,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O	2998.2	Semi standard non polar	33892256
Monotropein,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O	2985.7	Semi standard non polar	33892256
Monotropein,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C	3001.8	Semi standard non polar	33892256
Monotropein,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3062.9	Semi standard non polar	33892256
Monotropein,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3083.6	Semi standard non polar	33892256
Monotropein,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O	2930.5	Semi standard non polar	33892256
Monotropein,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3015.0	Semi standard non polar	33892256
Monotropein,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3036.3	Semi standard non polar	33892256
Monotropein,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3067.7	Semi standard non polar	33892256
Monotropein,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3062.2	Semi standard non polar	33892256
Monotropein,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3132.1	Semi standard non polar	33892256
Monotropein,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3048.2	Semi standard non polar	33892256
Monotropein,5TMS,isomer #16	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C21	2938.6	Semi standard non polar	33892256
Monotropein,5TMS,isomer #17	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C21	2961.2	Semi standard non polar	33892256
Monotropein,5TMS,isomer #18	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	2924.3	Semi standard non polar	33892256
Monotropein,5TMS,isomer #19	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C21	3057.6	Semi standard non polar	33892256
Monotropein,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O	2928.0	Semi standard non polar	33892256
Monotropein,5TMS,isomer #20	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)C2C1C=CC2(CO)O[Si](C)(C)C	3000.6	Semi standard non polar	33892256
Monotropein,5TMS,isomer #21	C[Si](C)(C)OCC1(O)C=CC2C(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)C21	2920.5	Semi standard non polar	33892256
Monotropein,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C	2944.6	Semi standard non polar	33892256
Monotropein,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2993.4	Semi standard non polar	33892256
Monotropein,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3010.1	Semi standard non polar	33892256
Monotropein,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3010.5	Semi standard non polar	33892256
Monotropein,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2921.9	Semi standard non polar	33892256
Monotropein,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2933.5	Semi standard non polar	33892256
Monotropein,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2937.8	Semi standard non polar	33892256
Monotropein,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2892.3	Semi standard non polar	33892256
Monotropein,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2893.6	Semi standard non polar	33892256
Monotropein,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2904.7	Semi standard non polar	33892256
Monotropein,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2933.8	Semi standard non polar	33892256
Monotropein,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(O)(CO[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2875.7	Semi standard non polar	33892256
Monotropein,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2966.9	Semi standard non polar	33892256
Monotropein,6TMS,isomer #7	C[Si](C)(C)OCC1(O[Si](C)(C)C)C=CC2C(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)C21	2882.8	Semi standard non polar	33892256
Monotropein,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C)C3C=CC(CO[Si](C)(C)C)(O[Si](C)(C)C)C23)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2874.7	Semi standard non polar	33892256
Monotropein,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C(O)C1O	3555.9	Semi standard non polar	33892256
Monotropein,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(CO)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	3627.9	Semi standard non polar	33892256
Monotropein,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	3553.0	Semi standard non polar	33892256
Monotropein,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO	3556.0	Semi standard non polar	33892256
Monotropein,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)OC(CO)C(O)C1O	3578.2	Semi standard non polar	33892256
Monotropein,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C1O	3579.4	Semi standard non polar	33892256
Monotropein,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C1O	3580.6	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(CO)C23)C(O)C(O)C1O	3655.7	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C1O	3773.6	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)OC(CO)C(O)C1O	3775.3	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C21	3674.2	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3706.6	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3693.4	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3703.1	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1C=CC2(O)CO	3691.7	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1C=CC2(O)CO	3683.1	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC2(O)CO	3691.4	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C(C)(C)C)C1O	3717.8	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O	3740.8	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3721.4	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C1O[Si](C)(C)C(C)(C)C	3717.8	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O	3678.8	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3705.5	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3706.3	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3701.3	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21	3739.1	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(CO)O[Si](C)(C)C(C)(C)C	3758.4	Semi standard non polar	33892256
Monotropein,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O)C1O	3781.1	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O	3815.4	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3827.2	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C(C)(C)C)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3830.6	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3821.5	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3853.0	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3861.9	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3858.0	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C=CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C21	3824.3	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C21	3878.4	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C21	3872.8	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C21	3875.1	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(CO[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O	3751.2	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C2C1C=CC2(CO)O[Si](C)(C)C(C)(C)C	3866.7	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C2C1C=CC2(CO)O[Si](C)(C)C(C)(C)C	3879.5	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C2C1C=CC2(CO)O[Si](C)(C)C(C)(C)C	3857.7	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C1O	3911.8	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O)C1O[Si](C)(C)C(C)(C)C	3910.4	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3911.4	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(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)C21	3792.2	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(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)C21	3800.9	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(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)C21	3786.8	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(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)C21	3841.4	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3784.4	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(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)C21	3841.2	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(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)C21	3842.9	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #32	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)C2C1C=CC2(O)CO	3801.2	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #33	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)C2C1C=CC2(O)CO	3805.3	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #34	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)C2C1C=CC2(O)CO	3799.5	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3865.5	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(CO)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3786.8	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(CO)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3781.9	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O	3842.8	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3882.0	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3889.1	Semi standard non polar	33892256
Monotropein,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3880.9	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O	3910.8	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(CO)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3919.7	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3997.4	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4004.8	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3995.0	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4030.3	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4034.5	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4038.7	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3973.1	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3977.8	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(CO[Si](C)(C)C(C)(C)C)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3979.2	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3956.8	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O)C3C=CC(O)(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	3998.4	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C=CC2C(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)C21	3935.3	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C=CC2C(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)C21	3946.9	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C=CC2C(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)C21	3937.9	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C=CC2C(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)C21	4012.1	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C=CC2C(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)C21	4013.7	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C=CC2C(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)C21	4009.6	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #27	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)C2C1C=CC2(CO)O[Si](C)(C)C(C)(C)C	3974.6	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #28	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)C2C1C=CC2(CO)O[Si](C)(C)C(C)(C)C	3977.1	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #29	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)C2C1C=CC2(CO)O[Si](C)(C)C(C)(C)C	3973.3	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3978.3	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC=C(C(=O)O)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4029.5	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(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)C21	3900.0	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(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)C21	3905.7	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(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)C21	3903.2	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OCC1(O)C=CC2C(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)C21	3971.9	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #35	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)C2C1C=CC2(O)CO	3893.2	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(CO)(O[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3961.3	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(CO[Si](C)(C)C(C)(C)C)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3889.9	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(CO[Si](C)(C)C(C)(C)C)C23)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3905.6	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(CO[Si](C)(C)C(C)(C)C)C23)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3890.3	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3911.6	Semi standard non polar	33892256
Monotropein,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC=C(C(=O)O[Si](C)(C)C(C)(C)C)C3C=CC(O)(CO)C23)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3918.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Monotropein GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-7319000000-8b5ce8f8a4abf23af66e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monotropein GC-MS (4 TMS) - 70eV, Positive	splash10-0ik9-2612029000-2549ee86ef1c0583201b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monotropein GC-MS (TBDMS_4_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monotropein GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monotropein GC-MS ("Monotropein,4TBDMS,#26" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Monotropein 10V, Positive-QTOF	splash10-03mi-0697000000-9c87dfb93fc61a7ba379	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 20V, Positive-QTOF	splash10-03di-0983000000-d4d4b3be75fda92d8cd1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 40V, Positive-QTOF	splash10-03dl-2940000000-223b8ce1cff9a72b632c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 10V, Positive-QTOF	splash10-03mi-0697000000-9c87dfb93fc61a7ba379	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 20V, Positive-QTOF	splash10-03di-0983000000-d4d4b3be75fda92d8cd1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 40V, Positive-QTOF	splash10-03dl-2940000000-223b8ce1cff9a72b632c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 10V, Negative-QTOF	splash10-0550-1469000000-dae4b0e9dd8ab7d5b0e5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 20V, Negative-QTOF	splash10-0730-2945000000-2c7a4b8e85c8cb6abf69	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 40V, Negative-QTOF	splash10-06tf-4920000000-dab947e989b907e72166	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 10V, Negative-QTOF	splash10-0550-1469000000-dae4b0e9dd8ab7d5b0e5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 20V, Negative-QTOF	splash10-0730-2945000000-2c7a4b8e85c8cb6abf69	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 40V, Negative-QTOF	splash10-06tf-4920000000-dab947e989b907e72166	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 10V, Positive-QTOF	splash10-006x-0119000000-115f4c59160bfd59b02c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 20V, Positive-QTOF	splash10-01ox-0975000000-fec3a124d98481fd7e09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 40V, Positive-QTOF	splash10-0arr-9842000000-0997e827175905c51ce7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 10V, Negative-QTOF	splash10-000i-0119000000-9d6848b034f0fef37955	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 20V, Negative-QTOF	splash10-0570-8898000000-26926c245d193482b507	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monotropein 40V, Negative-QTOF	splash10-0a7l-9751000000-8168fbd0c87860fa8f5e	2021-09-23	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

Not Available

METLIN ID

Not Available

PubChem Compound

3488508

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Choi J, Lee KT, Choi MY, Nam JH, Jung HJ, Park SK, Park HJ: Antinociceptive anti-inflammatory effect of Monotropein isolated from the root of Morinda officinalis. Biol Pharm Bull. 2005 Oct;28(10):1915-8. [PubMed:16204945 ]
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 Monotropein (HMDB0035608)

MOL for HMDB0035608 (Monotropein)

3D MOL for HMDB0035608 (Monotropein)

3D SDF for HMDB0035608 (Monotropein)

3D-SDF for HMDB0035608 (Monotropein)

PDB for HMDB0035608 (Monotropein)

3D PDB for HMDB0035608 (Monotropein)

SMILES for HMDB0035608 (Monotropein)

INCHI for HMDB0035608 (Monotropein)

Structure for HMDB0035608 (Monotropein)

3D Structure for HMDB0035608 (Monotropein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra