Hmdb loader

Showing metabocard for Caryoptosidic acid (HMDB0034249)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:03:09 UTC
Update Date2022-03-07 02:54:02 UTC
HMDB IDHMDB0034249
Secondary Accession Numbers
  • HMDB34249
Metabolite Identification
Common NameCaryoptosidic acid
DescriptionCaryoptosidic acid, also known as caryoptosidate, 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 Caryoptosidic acid.
Structure
Data?1563862534
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034249 (Caryoptosidic acid)


  Mrv0541 05061307402D          

 27 29  0  0  0  0            999 V2000
    2.1154   -1.0086    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
    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
    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
    1.2949    0.4125    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
    0.4699    0.4125    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
    1.0654   -0.6674    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
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 18  8  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  7  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
Download

3D MOL for HMDB0034249 (Caryoptosidic acid)

HMDB0034249
     RDKit          3D
Caryoptosidic acid
 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.4731   -1.5347    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -1.1707    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.7716   -0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519   -1.5186    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -2.3378   -0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604   -0.2196   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    0.5751   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    2.0150   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    2.6199   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907    1.8843   -0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    4.0138   -0.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    2.7547   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.0754   -0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    0.9544   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    0.1391   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.0642   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.2483    0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -1.4474    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -0.7920    2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -1.0624    2.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -0.9568   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -0.1508    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -0.1783   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -1.1021   -2.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.7283   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    1.8849   -0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.3413    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.8199    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -2.5489    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -1.3581    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -1.9170   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -2.0272    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -3.2619   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809    0.2857    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -0.3653   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    0.1561   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320    4.4607   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    3.8246   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.3336    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    0.6902    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -2.5397    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -1.1420    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    0.3300    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -1.9825    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.8079   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.4701   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    0.4368   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993   -1.2951   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    1.0519   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.6951   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    0.7715    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27  2  1  0
 27  7  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END
Download

3D SDF for HMDB0034249 (Caryoptosidic acid)


  Mrv0541 05061307402D          

 27 29  0  0  0  0            999 V2000
    2.1154   -1.0086    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
    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
    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
    1.2949    0.4125    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
    0.4699    0.4125    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
    1.0654   -0.6674    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
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  3  1  0  0  0  0
 18  8  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  7  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>
HMDB0034249

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(O)C(O)CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O11/c1-16(24)8(18)2-5-6(13(22)23)4-25-14(9(5)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4-5,7-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)

> <INCHI_KEY>
WAXHVHOTAZULHY-UHFFFAOYSA-N

> <FORMULA>
C16H24O11

> <MOLECULAR_WEIGHT>
392.3552

> <EXACT_MASS>
392.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
37.117526018498445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.1145934676666664

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.185016477986288

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.187511158476738

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601928367

> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999995

> <JCHEM_REFRACTIVITY>
83.8726

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034249 (Caryoptosidic acid)

HMDB0034249
     RDKit          3D
Caryoptosidic acid
 51 53  0  0  0  0  0  0  0  0999 V2000
   -1.4731   -1.5347    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -1.1707    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -1.7716   -0.5594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519   -1.5186    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -2.3378   -0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604   -0.2196   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9418    0.5751   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921    2.0150   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4807    2.6199   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907    1.8843   -0.5059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5747    4.0138   -0.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    2.7547   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    2.0754   -0.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909    0.9544   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797    0.1391   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.0642   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.2483    0.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0803   -1.4474    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -0.7920    2.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -1.0624    2.4449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -0.9568   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918   -0.1508    0.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -0.1783   -1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -1.1021   -2.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.7283   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    1.8849   -0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.3413    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0302   -0.8199    2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -2.5489    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -1.3581    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -1.9170   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -2.0272    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -3.2619   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809    0.2857    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9137   -0.3653   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    0.1561   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320    4.4607   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0705    3.8246   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    1.3336    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830    0.6902    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -2.5397    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608   -1.1420    2.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    0.3300    1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -1.9825    2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.8079   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.4701   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054    0.4368   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993   -1.2951   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491    1.0519   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365    2.6951   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    0.7715    1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27  2  1  0
 27  7  1  0
 25 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END
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PDB for HMDB0034249 (Caryoptosidic acid)

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       3.949  -1.883   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       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       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.417   0.770   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       0.877   0.770   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       1.989  -1.246   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   16                                                            
CONECT    2    5    8                                                       
CONECT    3    7   17                                                       
CONECT    4    6   25                                                       
CONECT    5    2    6    9                                                  
CONECT    6    4    5   13                                                  
CONECT    7    3   10   26                                                  
CONECT    8    2   16   18                                                  
CONECT    9    5   14   16                                                  
CONECT   10    7   11   19                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   15   21                                                  
CONECT   13    6   22   23                                                  
CONECT   14    9   25   27                                                  
CONECT   15   12   26   27                                                  
CONECT   16    1    8    9   24                                             
CONECT   17    3                                                            
CONECT   18    8                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   13                                                            
CONECT   24   16                                                            
CONECT   25    4   14                                                       
CONECT   26    7   15                                                       
CONECT   27   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END
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3D PDB for HMDB0034249 (Caryoptosidic acid)

COMPND    HMDB0034249
HETATM    1  C1  UNL     1      -1.473  -1.535   1.830  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.875  -1.171   0.420  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.119  -1.772  -0.559  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.352  -1.519   0.256  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.522  -2.338  -0.882  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.060  -0.220  -0.049  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.942   0.575  -0.672  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.192   2.015  -0.717  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.481   2.620  -0.630  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.491   1.884  -0.506  1.00  0.00           O  
HETATM   11  O4  UNL     1      -4.575   4.014  -0.687  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.071   2.755  -0.851  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.846   2.075  -0.929  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.591   0.954  -0.067  1.00  0.00           C  
HETATM   15  O6  UNL     1       0.280   0.139  -0.749  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.520   0.064  -0.119  1.00  0.00           C  
HETATM   17  O7  UNL     1       1.824  -1.248   0.120  1.00  0.00           O  
HETATM   18  C11 UNL     1       3.080  -1.447   0.664  1.00  0.00           C  
HETATM   19  C12 UNL     1       3.251  -0.792   2.005  1.00  0.00           C  
HETATM   20  O8  UNL     1       4.546  -1.062   2.445  1.00  0.00           O  
HETATM   21  C13 UNL     1       4.189  -0.957  -0.234  1.00  0.00           C  
HETATM   22  O9  UNL     1       5.092  -0.151   0.460  1.00  0.00           O  
HETATM   23  C14 UNL     1       3.662  -0.178  -1.416  1.00  0.00           C  
HETATM   24  O10 UNL     1       3.306  -1.102  -2.399  1.00  0.00           O  
HETATM   25  C15 UNL     1       2.517   0.728  -1.059  1.00  0.00           C  
HETATM   26  O11 UNL     1       3.067   1.885  -0.491  1.00  0.00           O  
HETATM   27  C16 UNL     1      -1.846   0.341   0.344  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.030  -0.820   2.498  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.811  -2.549   2.117  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.408  -1.358   2.026  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.702  -1.917  -1.352  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.754  -2.027   1.150  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.741  -3.262  -0.625  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.381   0.286   0.871  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.914  -0.365  -0.742  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.635   0.156  -1.649  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.032   4.461  -1.427  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.071   3.825  -0.902  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.055   1.334   0.862  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.483   0.690   0.792  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.214  -2.540   0.806  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.561  -1.142   2.775  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.195   0.330   1.911  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.820  -1.982   2.261  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.780  -1.808  -0.645  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.574   0.470  -0.142  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.505   0.437  -1.792  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.099  -1.295  -2.939  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.049   1.052  -2.011  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.537   2.695  -0.701  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.181   0.771   1.330  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   27
CONECT    3   31
CONECT    4    5    6   32
CONECT    5   33
CONECT    6    7   34   35
CONECT    7    8   27   36
CONECT    8    9   12   12
CONECT    9   10   10   11
CONECT   11   37
CONECT   12   13   38
CONECT   13   14
CONECT   14   15   27   39
CONECT   15   16
CONECT   16   17   25   40
CONECT   17   18
CONECT   18   19   21   41
CONECT   19   20   42   43
CONECT   20   44
CONECT   21   22   23   45
CONECT   22   46
CONECT   23   24   25   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   50
CONECT   27   51
END
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SMILES for HMDB0034249 (Caryoptosidic acid)

CC1(O)C(O)CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O
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INCHI for HMDB0034249 (Caryoptosidic acid)

InChI=1S/C16H24O11/c1-16(24)8(18)2-5-6(13(22)23)4-25-14(9(5)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4-5,7-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
CaryoptosidateGenerator
6,7-Dihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylateHMDB
Chemical FormulaC16H24O11
Average Molecular Weight392.3552
Monoisotopic Molecular Weight392.13186161
IUPAC Name6,7-dihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid
Traditional Name6,7-dihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylic acid
CAS Registry Number220271-92-1
SMILES
CC1(O)C(O)CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O
InChI Identifier
InChI=1S/C16H24O11/c1-16(24)8(18)2-5-6(13(22)23)4-25-14(9(5)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4-5,7-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)
InChI KeyWAXHVHOTAZULHY-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentIridoid O-glycosides
Alternative Parents
Substituents
  • Iridoid o-glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • Iridoid-skeleton
  • O-glycosyl compound
  • Bicyclic monoterpenoid
  • Monoterpenoid
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Vinylogous ester
  • Tertiary alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Acetal
  • Carboxylic acid
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Primary alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility98.2 g/LALOGPS
logP-2ALOGPS
logP-3.1ChemAxon
logS-0.6ALOGPS
pKa (Strongest Acidic)4.19ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area186.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity83.87 m³·mol⁻¹ChemAxon
Polarizability37.12 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+189.71231661259
DarkChem[M-H]-183.32431661259
DeepCCS[M+H]+188.21130932474
DeepCCS[M-H]-185.76430932474
DeepCCS[M-2H]-220.06330932474
DeepCCS[M+Na]+196.17530932474
AllCCS[M+H]+188.432859911
AllCCS[M+H-H2O]+185.832859911
AllCCS[M+NH4]+190.732859911
AllCCS[M+Na]+191.332859911
AllCCS[M-H]-187.532859911
AllCCS[M+Na-2H]-187.332859911
AllCCS[M+HCOO]-187.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Caryoptosidic acidCC1(O)C(O)CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O4339.7Standard polar33892256
Caryoptosidic acidCC1(O)C(O)CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O3205.1Standard non polar33892256
Caryoptosidic acidCC1(O)C(O)CC2C1C(OC1OC(CO)C(O)C(O)C1O)OC=C2C(O)=O3358.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Caryoptosidic acid,1TMS,isomer #1CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C213350.3Semi standard non polar33892256
Caryoptosidic acid,1TMS,isomer #2CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C213324.0Semi standard non polar33892256
Caryoptosidic acid,1TMS,isomer #3CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C213324.9Semi standard non polar33892256
Caryoptosidic acid,1TMS,isomer #4CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C213323.5Semi standard non polar33892256
Caryoptosidic acid,1TMS,isomer #5CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C213323.2Semi standard non polar33892256
Caryoptosidic acid,1TMS,isomer #6CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C213330.4Semi standard non polar33892256
Caryoptosidic acid,1TMS,isomer #7CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C213287.1Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #1CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C213308.6Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #10CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C213259.1Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #11CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C213279.9Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #12CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C213219.3Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #13CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C213299.0Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #14CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C213294.3Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #15CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C213301.4Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #16CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C213220.9Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #17CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C213291.2Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #18CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C213280.7Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #19CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C213202.2Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #2CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C213250.7Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #20CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213299.1Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #21CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C213219.1Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #3CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C213308.3Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #4CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C213297.3Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #5CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C213284.8Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #6CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C213307.2Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #7CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C213227.8Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #8CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C213281.9Semi standard non polar33892256
Caryoptosidic acid,2TMS,isomer #9CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C213273.8Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #1CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C213146.6Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #10CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C213267.7Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #11CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C213248.6Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #12CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C213275.5Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #13CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C213277.0Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #14CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C213269.5Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #15CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213270.8Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #16CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C213120.1Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #17CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C213137.8Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #18CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C213096.7Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #19CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C213132.5Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #2CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C213262.5Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #20CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C213239.8Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #21CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C213217.7Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #22CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C213245.8Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #23CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C213248.9Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #24CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C213243.0Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #25CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213240.6Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #26CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C213135.3Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #27CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C213106.6Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #28CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C213138.2Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #29CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C213247.2Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #3CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C213273.9Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #30CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C213242.8Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #31CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213233.0Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #32CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C213127.4Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #33CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C213136.8Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #34CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213259.4Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #35CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213129.1Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #4CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C213240.9Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #5CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C213277.1Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #6CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C213154.7Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #7CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C213166.4Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #8CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C213131.6Semi standard non polar33892256
Caryoptosidic acid,3TMS,isomer #9CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C213162.1Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #1CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C212995.4Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #10CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213157.1Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #11CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C213027.3Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #12CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C212993.6Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #13CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C213029.8Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #14CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C213028.1Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #15CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C213046.7Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #16CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213023.5Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #17CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C213179.2Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #18CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C213187.8Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #19CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213165.1Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #2CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C213019.1Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #20CC1(O[Si](C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213223.9Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #21CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C212988.7Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #22CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C212948.7Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #23CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C212990.3Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #24CC1(O)C(O[Si](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)C212981.4Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #25CC1(O)C(O[Si](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)C213004.9Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #26CC1(O)C(O[Si](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)C212979.2Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #27CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C213148.1Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #28CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C213156.8Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #29CC1(O)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213132.2Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #3CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C212978.0Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #30CC1(O)C(O[Si](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)C213191.9Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #31CC1(O)C(O)CC2C(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)C213032.4Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #32CC1(O)C(O)CC2C(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)C213038.8Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #33CC1(O)C(O)CC2C(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)C213018.7Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #34CC1(O)C(O)CC2C(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)C213199.9Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #35CC1(O)C(O)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)C213039.4Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #4CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C213007.5Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #5CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C213158.5Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #6CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C213102.0Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #7CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C213157.3Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #8CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C213171.0Semi standard non polar33892256
Caryoptosidic acid,4TMS,isomer #9CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C213176.3Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #1CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C212906.9Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #10CC1(O[Si](C)(C)C)C(O[Si](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)C213042.6Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #11CC1(O[Si](C)(C)C)C(O)CC2C(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)C212933.6Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #12CC1(O[Si](C)(C)C)C(O)CC2C(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)C212931.5Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #13CC1(O[Si](C)(C)C)C(O)CC2C(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)C212919.7Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #14CC1(O[Si](C)(C)C)C(O)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)C212921.9Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #15CC1(O[Si](C)(C)C)C(O)CC2C(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)C213105.7Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #16CC1(O)C(O[Si](C)(C)C)CC2C(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)C212889.1Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #17CC1(O)C(O[Si](C)(C)C)CC2C(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)C212896.3Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #18CC1(O)C(O[Si](C)(C)C)CC2C(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)C212883.4Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #19CC1(O)C(O[Si](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)C212879.2Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #2CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C212884.6Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #20CC1(O)C(O[Si](C)(C)C)CC2C(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)C213041.8Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #21CC1(O)C(O)CC2C(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)C212967.6Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #3CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O[Si](C)(C)C)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C212907.6Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #4CC1(O[Si](C)(C)C)C(O[Si](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)C212881.5Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #5CC1(O[Si](C)(C)C)C(O[Si](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)C212909.9Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #6CC1(O[Si](C)(C)C)C(O[Si](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)C212873.9Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #7CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C213039.9Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #8CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C213044.6Semi standard non polar33892256
Caryoptosidic acid,5TMS,isomer #9CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C213013.9Semi standard non polar33892256
Caryoptosidic acid,6TMS,isomer #1CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(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)C212852.7Semi standard non polar33892256
Caryoptosidic acid,6TMS,isomer #2CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(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)C212841.3Semi standard non polar33892256
Caryoptosidic acid,6TMS,isomer #3CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(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)C212845.6Semi standard non polar33892256
Caryoptosidic acid,6TMS,isomer #4CC1(O[Si](C)(C)C)C(O[Si](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)C212807.3Semi standard non polar33892256
Caryoptosidic acid,6TMS,isomer #5CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(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)C212940.1Semi standard non polar33892256
Caryoptosidic acid,6TMS,isomer #6CC1(O[Si](C)(C)C)C(O)CC2C(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)C212865.1Semi standard non polar33892256
Caryoptosidic acid,6TMS,isomer #7CC1(O)C(O[Si](C)(C)C)CC2C(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)C212817.3Semi standard non polar33892256
Caryoptosidic acid,7TMS,isomer #1CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)CC2C(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)C212821.5Semi standard non polar33892256
Caryoptosidic acid,1TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C213587.3Semi standard non polar33892256
Caryoptosidic acid,1TBDMS,isomer #2CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C213577.9Semi standard non polar33892256
Caryoptosidic acid,1TBDMS,isomer #3CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C213554.4Semi standard non polar33892256
Caryoptosidic acid,1TBDMS,isomer #4CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C213581.4Semi standard non polar33892256
Caryoptosidic acid,1TBDMS,isomer #5CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C213579.6Semi standard non polar33892256
Caryoptosidic acid,1TBDMS,isomer #6CC1(O)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C213575.0Semi standard non polar33892256
Caryoptosidic acid,1TBDMS,isomer #7CC1(O)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C213534.6Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C213754.2Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #10CC1(O)C(O[Si](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)C213720.0Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #11CC1(O)C(O[Si](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)C213722.6Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #12CC1(O)C(O)CC2C(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)C213620.1Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #13CC1(O)C(O)CC2C(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)C213687.8Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #14CC1(O)C(O)CC2C(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)C213701.6Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #15CC1(O)C(O)CC2C(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)C213698.4Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #16CC1(O)C(O)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)C213646.9Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #17CC1(O)C(O)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)C213708.3Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #18CC1(O)C(O)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)C213699.4Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #19CC1(O)C(O)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)C213635.1Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #2CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O[Si](C)(C)C(C)(C)C)=COC(OC3OC(CO)C(O)C(O)C3O)C213691.8Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #20CC1(O)C(O)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)C213708.3Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #21CC1(O)C(O)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)C213640.1Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #3CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C213716.6Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #4CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C213744.6Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #5CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C213735.7Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #6CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C213736.8Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #7CC1(O)C(O[Si](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)C213665.6Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #8CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C213705.7Semi standard non polar33892256
Caryoptosidic acid,2TBDMS,isomer #9CC1(O)C(O[Si](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)C213731.3Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](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)C213814.0Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #10CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(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)C213839.2Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #11CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(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)C213846.9Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #12CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(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)C213843.8Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #13CC1(O[Si](C)(C)C(C)(C)C)C(O)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)C213866.4Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #14CC1(O[Si](C)(C)C(C)(C)C)C(O)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)C213861.3Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #15CC1(O[Si](C)(C)C(C)(C)C)C(O)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)C213870.2Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #16CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213731.9Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #17CC1(O)C(O[Si](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)C213761.3Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #18CC1(O)C(O[Si](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)C213775.4Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #19CC1(O)C(O[Si](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)C213758.0Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #2CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(C(=O)O)=COC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C213848.3Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #20CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213823.6Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #21CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213828.8Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #22CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213830.6Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #23CC1(O)C(O[Si](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)C213841.8Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #24CC1(O)C(O[Si](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)C213842.0Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #25CC1(O)C(O[Si](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)C213848.4Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #26CC1(O)C(O)CC2C(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)C213735.5Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #27CC1(O)C(O)CC2C(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)C213737.0Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #28CC1(O)C(O)CC2C(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)C213740.5Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #29CC1(O)C(O)CC2C(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)C213835.6Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #3CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](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)C213884.7Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #30CC1(O)C(O)CC2C(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)C213835.9Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #31CC1(O)C(O)CC2C(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)C213834.7Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #32CC1(O)C(O)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)C213742.6Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #33CC1(O)C(O)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)C213752.9Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #34CC1(O)C(O)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)C213841.6Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #35CC1(O)C(O)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)C213753.9Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #4CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](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)C213879.1Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #5CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](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)C213880.3Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #6CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(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)C213758.8Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #7CC1(O[Si](C)(C)C(C)(C)C)C(O)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)C213790.8Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #8CC1(O[Si](C)(C)C(C)(C)C)C(O)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)C213806.9Semi standard non polar33892256
Caryoptosidic acid,3TBDMS,isomer #9CC1(O[Si](C)(C)C(C)(C)C)C(O)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)C213785.2Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #1CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213887.4Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #10CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](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)C213994.6Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #11CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(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)C213887.0Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #12CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(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)C213907.1Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #13CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(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)C213886.9Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #14CC1(O[Si](C)(C)C(C)(C)C)C(O)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)C213898.8Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #15CC1(O[Si](C)(C)C(C)(C)C)C(O)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)C213898.8Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #16CC1(O[Si](C)(C)C(C)(C)C)C(O)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)C213904.0Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #17CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(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)C213977.8Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #18CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(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)C213969.6Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #19CC1(O[Si](C)(C)C(C)(C)C)C(O)CC2C(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)C213975.8Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #2CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](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)C213908.3Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #20CC1(O[Si](C)(C)C(C)(C)C)C(O)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)C213976.2Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #21CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213860.4Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #22CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213884.6Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #23CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213866.2Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #24CC1(O)C(O[Si](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[Si](C)(C)C(C)(C)C)C3O)C213872.3Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #25CC1(O)C(O[Si](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[Si](C)(C)C(C)(C)C)C213874.6Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #26CC1(O)C(O[Si](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[Si](C)(C)C(C)(C)C)C213879.7Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #27CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213965.7Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #28CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213966.4Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #29CC1(O)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213968.4Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #3CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](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)C213924.3Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #30CC1(O)C(O[Si](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[Si](C)(C)C(C)(C)C)C213963.4Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #31CC1(O)C(O)CC2C(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[Si](C)(C)C(C)(C)C)C3O)C213865.2Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #32CC1(O)C(O)CC2C(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[Si](C)(C)C(C)(C)C)C213865.1Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #33CC1(O)C(O)CC2C(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[Si](C)(C)C(C)(C)C)C213868.3Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #34CC1(O)C(O)CC2C(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[Si](C)(C)C(C)(C)C)C213978.2Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #35CC1(O)C(O)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[Si](C)(C)C(C)(C)C)C213842.1Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #4CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](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)C213905.1Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #5CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213974.2Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #6CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213991.2Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #7CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC2C(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)C213977.7Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #8CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](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)C213998.0Semi standard non polar33892256
Caryoptosidic acid,4TBDMS,isomer #9CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](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)C213990.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Caryoptosidic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-02i2-3109000000-1a43b54289282f543eca2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caryoptosidic acid GC-MS (4 TMS) - 70eV, Positivesplash10-014i-2530129000-3148a4fd525f1a18a6a02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caryoptosidic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caryoptosidic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caryoptosidic acid GC-MS (TBDMS_3_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caryoptosidic acid GC-MS (TBDMS_4_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caryoptosidic acid GC-MS (TBDMS_4_16) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caryoptosidic acid GC-MS (TBDMS_4_19) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caryoptosidic acid GC-MS (TBDMS_4_20) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Caryoptosidic acid GC-MS ("Caryoptosidic acid,3TBDMS,#15" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 10V, Positive-QTOFsplash10-03e9-0798000000-ede2bf95ae80abb4db682016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 20V, Positive-QTOFsplash10-03di-0963000000-805317248b71050eb10d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 40V, Positive-QTOFsplash10-03di-2941000000-f25ac1a6c9777cbe9e262016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 10V, Negative-QTOFsplash10-01tc-1479000000-7b1daa1d395deea44b522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 20V, Negative-QTOFsplash10-03mi-2953000000-d47036544000e846e08d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 40V, Negative-QTOFsplash10-0a6u-5930000000-244b5a48e813b3eede4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 10V, Positive-QTOFsplash10-002f-0029000000-bd82221b40fc890563682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 20V, Positive-QTOFsplash10-03di-0393000000-33e6f3147ffcd04f84e72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 40V, Positive-QTOFsplash10-052b-9423000000-ce5c0ba9818cecb7c9552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 10V, Negative-QTOFsplash10-0006-0139000000-a78da241f3c3fc25d6f52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 20V, Negative-QTOFsplash10-002f-4249000000-544c2c64d060d1a360fc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Caryoptosidic acid 40V, Negative-QTOFsplash10-0btc-9451000000-51cd8b158c52d6bb05ef2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012562
KNApSAcK IDC00040911
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751540
PDB IDNot Available
ChEBI ID169423
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1841401
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.