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Showing metabocard for Capsianoside IV (HMDB0030736)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:43 UTC
Update Date2022-03-07 02:52:40 UTC
HMDB IDHMDB0030736
Secondary Accession Numbers
  • HMDB30736
Metabolite Identification
Common NameCapsianoside IV
DescriptionCapsianoside IV belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. Based on a literature review a small amount of articles have been published on Capsianoside IV.
Structure
Data?1563862030
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030736 (Capsianoside IV)


  Mrv0541 05061305282D          

 45 46  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0030736 (Capsianoside IV)

HMDB0030736
     RDKit          3D
Capsianoside IV
 97 98  0  0  0  0  0  0  0  0999 V2000
   -2.6550   -2.9831    2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7265    0.6085    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 97  1  0
M  END
Download

3D SDF for HMDB0030736 (Capsianoside IV)


  Mrv0541 05061305282D          

 45 46  0  0  0  0            999 V2000
    2.3349   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19  3  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20  4  1  0  0  0  0
 20 14  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 20  1  0  0  0  0
 30 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32  5  1  0  0  0  0
 32  6  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 29  2  0  0  0  0
 41 29  1  0  0  0  0
 42 21  1  0  0  0  0
 42 30  1  0  0  0  0
 43 22  1  0  0  0  0
 43 31  1  0  0  0  0
 44 28  1  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 45 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030736

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O13/c1-6-32(5,15-9-13-19(3)11-7-10-18(2)12-8-14-20(4)29(40)41)45-31-28(26(38)24(36)22(17-34)43-31)44-30-27(39)25(37)23(35)21(16-33)42-30/h6,10,13-14,21-28,30-31,33-39H,1,7-9,11-12,15-17H2,2-5H3,(H,40,41)/b18-10+,19-13+,20-14+

> <INCHI_KEY>
JZULENLOKOXFRW-MZKRGWHTSA-N

> <FORMULA>
C32H52O13

> <MOLECULAR_WEIGHT>
644.7475

> <EXACT_MASS>
644.34079175

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
69.47392276596847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.6169423103333336

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.08984626097013

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.071157641366172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576687362

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
164.35560000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030736 (Capsianoside IV)

HMDB0030736
     RDKit          3D
Capsianoside IV
 97 98  0  0  0  0  0  0  0  0999 V2000
   -2.6550   -2.9831    2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -2.1633    2.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -0.7884    2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -0.0437    3.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -1.1704    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -0.0958    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.7434   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545   -0.4017   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.6085    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971   -1.0067   -1.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -1.8301   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1939   -1.1977   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951   -0.9859   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204   -1.3875   -1.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050   -0.3638    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172    0.9479    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522    1.0155   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1338    1.3488   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5775    1.6366    0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    1.4313   -1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2883    1.7331   -1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6463    1.1691   -2.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -0.3015    1.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731    0.9237    1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7730    1.7480    2.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8200    3.0254    1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    3.8148    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    5.1133    1.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1449    3.1981    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5174    3.1999    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    2.1681   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432    2.4845   -1.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6588    0.8310   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272    0.6397    0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900   -0.4592   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3924   -0.1134   -1.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0791   -1.1314   -2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1464   -2.0889   -2.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9330   -3.0884   -3.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8996   -1.9144   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5842   -3.2435   -1.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6032   -1.3708    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2299   -2.1920    1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0951   -1.4086    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7900   -0.9378    1.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -3.9662    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -2.7159    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -2.4471    3.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -0.3444    4.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -0.4080    3.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    1.0366    3.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -1.9236    0.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603   -1.7027    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    0.7671    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    0.2785   -0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618   -1.4874   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    1.5479    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    0.9504   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    0.2327    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.1994   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -1.6294   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -2.7074   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536   -2.3343   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177   -0.8849    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2437   -1.4631   -1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9254   -0.6986   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308   -2.4405   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6968   -0.2133    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1310   -1.0658    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776    1.4115    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434    1.6554    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932    0.8312   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3962    0.7448    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6734    1.7915    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    2.5442    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7053    1.9650   -3.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    1.4669    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6472    3.5496    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    3.8291    3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    3.4003    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    5.2263    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    4.2049   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0170    3.2444    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156    2.0976   -1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    2.2390   -2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    0.0647   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544   -1.0036   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7411   -0.6721   -3.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -1.5523   -3.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -2.5446   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -3.9629   -3.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9600   -1.7287   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -3.6559   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9291   -0.3241    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1389   -1.8177    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7054   -2.4481    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5235   -0.3634    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
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 37 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
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 44 45  1  0
 33 24  1  0
 44 35  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 22 76  1  0
 24 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 35 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
M  END
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PDB for HMDB0030736 (Capsianoside IV)

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       4.358  -5.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.208  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.128  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000 -23.100   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.667 -23.100   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   32                                                            
CONECT    6    1   32                                                       
CONECT    7   10   11                                                       
CONECT    8   12   14                                                       
CONECT    9   13   15                                                       
CONECT   10    7   18                                                       
CONECT   11    7   19                                                       
CONECT   12    8   18                                                       
CONECT   13    9   19                                                       
CONECT   14    8   20                                                       
CONECT   15    9   32                                                       
CONECT   16   21   33                                                       
CONECT   17   22   34                                                       
CONECT   18    2   10   12                                                  
CONECT   19    3   11   13                                                  
CONECT   20    4   14   29                                                  
CONECT   21   16   23   42                                                  
CONECT   22   17   24   43                                                  
CONECT   23   21   25   35                                                  
CONECT   24   22   26   36                                                  
CONECT   25   23   27   37                                                  
CONECT   26   24   28   38                                                  
CONECT   27   25   30   39                                                  
CONECT   28   26   31   44                                                  
CONECT   29   20   40   41                                                  
CONECT   30   27   42   44                                                  
CONECT   31   28   43   45                                                  
CONECT   32    5    6   15   45                                             
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   29                                                            
CONECT   41   29                                                            
CONECT   42   21   30                                                       
CONECT   43   22   31                                                       
CONECT   44   28   30                                                       
CONECT   45   31   32                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END
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3D PDB for HMDB0030736 (Capsianoside IV)

COMPND    HMDB0030736
HETATM    1  C1  UNL     1      -2.655  -2.983   2.010  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.933  -2.163   2.768  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.590  -0.788   2.161  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.908  -0.044   3.290  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.605  -1.170   1.089  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.023  -0.096   0.266  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.949  -0.743  -0.682  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.254  -0.402  -0.656  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.727   0.608   0.304  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.197  -1.007  -1.618  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.287  -1.830  -1.042  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.194  -1.198  -0.092  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.495  -0.986  -0.331  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.120  -1.388  -1.603  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.305  -0.364   0.727  1.00  0.00           C  
HETATM   16  C16 UNL     1       7.917   0.948   0.415  1.00  0.00           C  
HETATM   17  C17 UNL     1       8.852   1.015  -0.711  1.00  0.00           C  
HETATM   18  C18 UNL     1      10.134   1.349  -0.467  1.00  0.00           C  
HETATM   19  C19 UNL     1      10.577   1.637   0.904  1.00  0.00           C  
HETATM   20  C20 UNL     1      11.078   1.431  -1.561  1.00  0.00           C  
HETATM   21  O1  UNL     1      12.288   1.733  -1.403  1.00  0.00           O  
HETATM   22  O2  UNL     1      10.646   1.169  -2.854  1.00  0.00           O  
HETATM   23  O3  UNL     1      -2.781  -0.302   1.799  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.973   0.924   1.281  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.773   1.748   2.085  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.820   3.025   1.613  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.574   3.815   1.994  1.00  0.00           C  
HETATM   28  O5  UNL     1      -2.713   5.113   1.476  1.00  0.00           O  
HETATM   29  C24 UNL     1      -4.145   3.198   0.168  1.00  0.00           C  
HETATM   30  O6  UNL     1      -5.517   3.200   0.009  1.00  0.00           O  
HETATM   31  C25 UNL     1      -3.516   2.168  -0.738  1.00  0.00           C  
HETATM   32  O7  UNL     1      -2.243   2.485  -1.121  1.00  0.00           O  
HETATM   33  C26 UNL     1      -3.659   0.831  -0.039  1.00  0.00           C  
HETATM   34  O8  UNL     1      -5.027   0.640   0.049  1.00  0.00           O  
HETATM   35  C27 UNL     1      -5.490  -0.459  -0.659  1.00  0.00           C  
HETATM   36  O9  UNL     1      -6.392  -0.113  -1.636  1.00  0.00           O  
HETATM   37  C28 UNL     1      -7.079  -1.131  -2.217  1.00  0.00           C  
HETATM   38  C29 UNL     1      -6.146  -2.089  -2.897  1.00  0.00           C  
HETATM   39  O10 UNL     1      -6.933  -3.088  -3.480  1.00  0.00           O  
HETATM   40  C30 UNL     1      -7.900  -1.914  -1.200  1.00  0.00           C  
HETATM   41  O11 UNL     1      -7.584  -3.243  -1.219  1.00  0.00           O  
HETATM   42  C31 UNL     1      -7.603  -1.371   0.193  1.00  0.00           C  
HETATM   43  O12 UNL     1      -8.230  -2.192   1.111  1.00  0.00           O  
HETATM   44  C32 UNL     1      -6.095  -1.409   0.323  1.00  0.00           C  
HETATM   45  O13 UNL     1      -5.790  -0.938   1.623  1.00  0.00           O  
HETATM   46  H1  UNL     1      -2.933  -3.966   2.375  1.00  0.00           H  
HETATM   47  H2  UNL     1      -2.991  -2.716   1.017  1.00  0.00           H  
HETATM   48  H3  UNL     1      -1.612  -2.447   3.741  1.00  0.00           H  
HETATM   49  H4  UNL     1      -1.347  -0.344   4.260  1.00  0.00           H  
HETATM   50  H5  UNL     1       0.152  -0.408   3.302  1.00  0.00           H  
HETATM   51  H6  UNL     1      -0.862   1.037   3.124  1.00  0.00           H  
HETATM   52  H7  UNL     1      -1.064  -1.924   0.406  1.00  0.00           H  
HETATM   53  H8  UNL     1       0.260  -1.703   1.592  1.00  0.00           H  
HETATM   54  H9  UNL     1       0.362   0.767   0.784  1.00  0.00           H  
HETATM   55  H10 UNL     1      -0.833   0.278  -0.431  1.00  0.00           H  
HETATM   56  H11 UNL     1       0.662  -1.487  -1.404  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.121   1.548   0.268  1.00  0.00           H  
HETATM   58  H13 UNL     1       3.745   0.950  -0.002  1.00  0.00           H  
HETATM   59  H14 UNL     1       2.797   0.233   1.337  1.00  0.00           H  
HETATM   60  H15 UNL     1       3.694  -0.199  -2.242  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.595  -1.629  -2.340  1.00  0.00           H  
HETATM   62  H17 UNL     1       3.791  -2.707  -0.512  1.00  0.00           H  
HETATM   63  H18 UNL     1       4.854  -2.334  -1.883  1.00  0.00           H  
HETATM   64  H19 UNL     1       4.818  -0.885   0.899  1.00  0.00           H  
HETATM   65  H20 UNL     1       8.244  -1.463  -1.497  1.00  0.00           H  
HETATM   66  H21 UNL     1       6.925  -0.699  -2.440  1.00  0.00           H  
HETATM   67  H22 UNL     1       6.831  -2.440  -1.895  1.00  0.00           H  
HETATM   68  H23 UNL     1       6.697  -0.213   1.667  1.00  0.00           H  
HETATM   69  H24 UNL     1       8.131  -1.066   1.021  1.00  0.00           H  
HETATM   70  H25 UNL     1       8.378   1.412   1.336  1.00  0.00           H  
HETATM   71  H26 UNL     1       7.043   1.655   0.218  1.00  0.00           H  
HETATM   72  H27 UNL     1       8.593   0.831  -1.727  1.00  0.00           H  
HETATM   73  H28 UNL     1      10.396   0.745   1.573  1.00  0.00           H  
HETATM   74  H29 UNL     1      11.673   1.791   0.911  1.00  0.00           H  
HETATM   75  H30 UNL     1      10.103   2.544   1.328  1.00  0.00           H  
HETATM   76  H31 UNL     1      10.705   1.965  -3.496  1.00  0.00           H  
HETATM   77  H32 UNL     1      -2.019   1.467   1.173  1.00  0.00           H  
HETATM   78  H33 UNL     1      -4.647   3.550   2.183  1.00  0.00           H  
HETATM   79  H34 UNL     1      -2.526   3.829   3.088  1.00  0.00           H  
HETATM   80  H35 UNL     1      -1.677   3.400   1.540  1.00  0.00           H  
HETATM   81  H36 UNL     1      -2.201   5.226   0.652  1.00  0.00           H  
HETATM   82  H37 UNL     1      -3.773   4.205  -0.160  1.00  0.00           H  
HETATM   83  H38 UNL     1      -6.017   3.244   0.854  1.00  0.00           H  
HETATM   84  H39 UNL     1      -4.216   2.098  -1.627  1.00  0.00           H  
HETATM   85  H40 UNL     1      -2.132   2.239  -2.074  1.00  0.00           H  
HETATM   86  H41 UNL     1      -3.168   0.065  -0.677  1.00  0.00           H  
HETATM   87  H42 UNL     1      -4.654  -1.004  -1.163  1.00  0.00           H  
HETATM   88  H43 UNL     1      -7.741  -0.672  -3.000  1.00  0.00           H  
HETATM   89  H44 UNL     1      -5.522  -1.552  -3.638  1.00  0.00           H  
HETATM   90  H45 UNL     1      -5.467  -2.545  -2.162  1.00  0.00           H  
HETATM   91  H46 UNL     1      -6.499  -3.963  -3.346  1.00  0.00           H  
HETATM   92  H47 UNL     1      -8.960  -1.729  -1.426  1.00  0.00           H  
HETATM   93  H48 UNL     1      -7.736  -3.656  -0.346  1.00  0.00           H  
HETATM   94  H49 UNL     1      -7.929  -0.324   0.325  1.00  0.00           H  
HETATM   95  H50 UNL     1      -8.139  -1.818   2.042  1.00  0.00           H  
HETATM   96  H51 UNL     1      -5.705  -2.448   0.205  1.00  0.00           H  
HETATM   97  H52 UNL     1      -6.523  -0.363   1.937  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   48
CONECT    3    4    5   23
CONECT    4   49   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8    8   56
CONECT    8    9   10
CONECT    9   57   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   13   64
CONECT   13   14   15
CONECT   14   65   66   67
CONECT   15   16   68   69
CONECT   16   17   70   71
CONECT   17   18   18   72
CONECT   18   19   20
CONECT   19   73   74   75
CONECT   20   21   21   22
CONECT   22   76
CONECT   23   24
CONECT   24   25   33   77
CONECT   25   26
CONECT   26   27   29   78
CONECT   27   28   79   80
CONECT   28   81
CONECT   29   30   31   82
CONECT   30   83
CONECT   31   32   33   84
CONECT   32   85
CONECT   33   34   86
CONECT   34   35
CONECT   35   36   44   87
CONECT   36   37
CONECT   37   38   40   88
CONECT   38   39   89   90
CONECT   39   91
CONECT   40   41   42   92
CONECT   41   93
CONECT   42   43   44   94
CONECT   43   95
CONECT   44   45   96
CONECT   45   97
END
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SMILES for HMDB0030736 (Capsianoside IV)

C\C(CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C
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INCHI for HMDB0030736 (Capsianoside IV)

InChI=1S/C32H52O13/c1-6-32(5,15-9-13-19(3)11-7-10-18(2)12-8-14-20(4)29(40)41)45-31-28(26(38)24(36)22(17-34)43-31)44-30-27(39)25(37)23(35)21(16-33)42-30/h6,10,13-14,21-28,30-31,33-39H,1,7-9,11-12,15-17H2,2-5H3,(H,40,41)/b18-10+,19-13+,20-14+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Capsianside IVHMDB
(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoateGenerator
Chemical FormulaC32H52O13
Average Molecular Weight644.7475
Monoisotopic Molecular Weight644.34079175
IUPAC Name(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
Traditional Name(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
CAS Registry Number121924-05-8
SMILES
C\C(CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C
InChI Identifier
InChI=1S/C32H52O13/c1-6-32(5,15-9-13-19(3)11-7-10-18(2)12-8-14-20(4)29(40)41)45-31-28(26(38)24(36)22(17-34)43-31)44-30-27(39)25(37)23(35)21(16-33)42-30/h6,10,13-14,21-28,30-31,33-39H,1,7-9,11-12,15-17H2,2-5H3,(H,40,41)/b18-10+,19-13+,20-14+
InChI KeyJZULENLOKOXFRW-MZKRGWHTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl glycosides
Direct ParentSophorolipids
Alternative Parents
Substituents
  • Sophorolipid
  • Diterpene glycoside
  • Diterpenoid
  • Terpene glycoside
  • Long-chain fatty acid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Methyl-branched fatty acid
  • Branched fatty acid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Fatty acid
  • Unsaturated fatty acid
  • Oxane
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP1.22ALOGPS
logP1.62ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)5.07ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area215.83 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity164.36 m³·mol⁻¹ChemAxon
Polarizability69.47 ųChemAxon
Number of Rings2ChemAxon
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]+244.93631661259
DarkChem[M-H]-238.48231661259
DeepCCS[M+H]+249.07730932474
DeepCCS[M-H]-246.71630932474
DeepCCS[M-2H]-279.91130932474
DeepCCS[M+Na]+254.81830932474
AllCCS[M+H]+250.532859911
AllCCS[M+H-H2O]+249.632859911
AllCCS[M+NH4]+251.232859911
AllCCS[M+Na]+251.432859911
AllCCS[M-H]-242.332859911
AllCCS[M+Na-2H]-247.032859911
AllCCS[M+HCOO]-252.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Capsianoside IVC\C(CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C4146.6Standard polar33892256
Capsianoside IVC\C(CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C4307.7Standard non polar33892256
Capsianoside IVC\C(CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C4464.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Capsianoside IV,1TMS,isomer #1C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4513.9Semi standard non polar33892256
Capsianoside IV,1TMS,isomer #2C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4702.5Semi standard non polar33892256
Capsianoside IV,1TMS,isomer #3C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4708.2Semi standard non polar33892256
Capsianoside IV,1TMS,isomer #4C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4712.4Semi standard non polar33892256
Capsianoside IV,1TMS,isomer #5C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4691.7Semi standard non polar33892256
Capsianoside IV,1TMS,isomer #6C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4712.6Semi standard non polar33892256
Capsianoside IV,1TMS,isomer #7C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4670.9Semi standard non polar33892256
Capsianoside IV,1TMS,isomer #8C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4698.0Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #1C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4352.7Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #10C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4549.0Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #11C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4583.8Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #12C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4524.8Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #13C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4549.3Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #14C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4602.9Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #15C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4564.0Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #16C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4600.9Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #17C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4542.9Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #18C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4568.0Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #19C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4548.8Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #2C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4369.6Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #20C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4586.5Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #21C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4527.4Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #22C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4557.3Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #23C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4579.7Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #24C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4536.8Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #25C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4560.0Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #26C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4582.8Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #27C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4574.5Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #28C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4565.4Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #3C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4354.1Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #4C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4338.7Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #5C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4379.8Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #6C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4326.3Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #7C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4334.7Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #8C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4555.2Semi standard non polar33892256
Capsianoside IV,2TMS,isomer #9C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4564.1Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #1C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4220.6Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #10C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4185.8Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #11C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4190.5Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #12C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4201.7Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #13C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4224.5Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #14C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4175.7Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #15C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4185.7Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #16C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4232.5Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #17C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4195.6Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #18C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4204.6Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #19C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4215.3Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #2C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4225.1Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #20C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4212.8Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #21C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4195.7Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #22C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4435.7Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #23C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4396.4Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #24C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4419.2Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #25C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4360.8Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #26C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4381.3Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #27C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4407.9Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #28C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4432.4Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #29C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4371.9Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #3C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4220.1Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #30C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4394.2Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #31C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4429.8Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #32C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4383.5Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #33C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4410.1Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #34C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4409.1Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #35C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4413.5Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #36C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4392.0Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #37C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4410.9Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #38C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4445.8Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #39C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4386.0Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #4C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4231.9Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #40C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4410.7Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #41C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4427.7Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #42C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4384.1Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #43C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4409.2Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #44C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4417.0Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #45C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4421.3Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #46C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4401.9Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #47C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O4418.0Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #48C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O4375.5Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #49C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C4401.4Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #5C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O4183.1Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #50C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4408.2Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #51C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4414.7Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #52C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4394.6Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #53C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O4432.1Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #54C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C4412.5Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #55C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C4412.7Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #56C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C4440.8Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #6C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C4191.0Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #7C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4218.6Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #8C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O4207.1Semi standard non polar33892256
Capsianoside IV,3TMS,isomer #9C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O4229.2Semi standard non polar33892256
Capsianoside IV,1TBDMS,isomer #1C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4747.1Semi standard non polar33892256
Capsianoside IV,1TBDMS,isomer #2C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4882.8Semi standard non polar33892256
Capsianoside IV,1TBDMS,isomer #3C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4920.1Semi standard non polar33892256
Capsianoside IV,1TBDMS,isomer #4C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4921.0Semi standard non polar33892256
Capsianoside IV,1TBDMS,isomer #5C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4864.9Semi standard non polar33892256
Capsianoside IV,1TBDMS,isomer #6C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4924.2Semi standard non polar33892256
Capsianoside IV,1TBDMS,isomer #7C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4878.6Semi standard non polar33892256
Capsianoside IV,1TBDMS,isomer #8C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4902.9Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #1C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O4755.2Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #10C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4887.7Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #11C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4948.7Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #12C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4902.9Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #13C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4915.8Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #14C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4997.9Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #15C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4925.6Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #16C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4998.4Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #17C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4952.7Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #18C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4968.9Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #19C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4921.5Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #2C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4802.2Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #20C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4995.8Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #21C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4948.3Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #22C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4966.4Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #23C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4939.8Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #24C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4910.0Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #25C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4922.7Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #26C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4978.3Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #27C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4976.5Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #28C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4971.2Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #3C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4799.1Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #4C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O4732.6Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #5C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4798.8Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #6C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4768.6Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #7C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O[Si](C)(C)C(C)(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4766.8Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #8C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(CO)C(O)C(O)C1O4926.4Semi standard non polar33892256
Capsianoside IV,2TBDMS,isomer #9C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(CO)C(O)C(O)C1O4949.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-3526349000-93b587db1581eaf8a4d32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Capsianoside IV GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 10V, Positive-QTOFsplash10-0g7j-0238906000-e6326200d8e484c5e6c52016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 20V, Positive-QTOFsplash10-00di-0369701000-11d0a573f0c5c37e44532016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 40V, Positive-QTOFsplash10-00dr-2985611000-c40df44e97db1df1f5772016-06-20Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 10V, Negative-QTOFsplash10-02bf-2409426000-995a723777e8f7630bc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 20V, Negative-QTOFsplash10-02vi-1839501000-f8a6e52da4518db797432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 40V, Negative-QTOFsplash10-016r-7839000000-aa28503b046db1936c342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 10V, Negative-QTOFsplash10-0007-0000195000-d8da1aa6007a053288232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 20V, Negative-QTOFsplash10-00dj-1200191000-5d0c8c591eb14d340fdd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 40V, Negative-QTOFsplash10-000i-2110930000-8a61a2063a18507f5daa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 10V, Positive-QTOFsplash10-0pbi-0392011000-772351c174d0a3a2ff252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 20V, Positive-QTOFsplash10-0api-0390000000-03f3f22a74342709149f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Capsianoside IV 40V, Positive-QTOFsplash10-007n-4922000000-4ce1154f650849f256cb2021-09-22Wishart 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 IDFDB002662
KNApSAcK IDC00029908
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751076
PDB IDNot Available
ChEBI ID168476
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.