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Showing metabocard for Esculentoside E (HMDB0034635)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:31:29 UTC
Update Date2022-03-07 02:54:11 UTC
HMDB IDHMDB0034635
Secondary Accession Numbers
  • HMDB34635
Metabolite Identification
Common NameEsculentoside E
DescriptionEsculentoside E, also known as phytolaccoside g, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Esculentoside E.
Structure
Data?1563862595
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034635 (Esculentoside E)


  Mrv0541 02241214452D          

 46 51  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0034635 (Esculentoside E)

HMDB0034635
     RDKit          3D
Esculentoside E
100105  0  0  0  0  0  0  0  0999 V2000
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 42 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
M  END
Download

3D SDF for HMDB0034635 (Esculentoside E)


  Mrv0541 02241214452D          

 46 51  0  0  0  0            999 V2000
   -2.1427   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    2.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434    2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3252    3.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -3.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -1.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -2.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -2.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034635

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)

> <INCHI_KEY>
UERRXLUEVHKNBY-UHFFFAOYSA-N

> <FORMULA>
C35H54O11

> <MOLECULAR_WEIGHT>
650.7967

> <EXACT_MASS>
650.36661257

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
70.69480224714307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.2903505649999993

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.786549781025837

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.116170076758314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7877663213194737

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
164.92870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034635 (Esculentoside E)

HMDB0034635
     RDKit          3D
Esculentoside E
100105  0  0  0  0  0  0  0  0999 V2000
   -6.0677   -3.4068   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8272   -2.0518    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9829   -2.1100    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0385   -1.8080    2.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1833   -2.5024    2.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236   -1.0980   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658    0.1694    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4411    0.8302   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222    1.7053   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989    1.5336   -2.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9259    2.7197   -0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    1.7549    0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    1.6179    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    1.5679   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    2.7326   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715    0.3454   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -0.3263   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908    0.0734   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413    1.3067   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    1.2675   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    2.7054   -0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8965    0.4181   -1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139   -0.6180   -1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -1.8530   -0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -0.0937   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -1.2001    0.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529   -1.3139    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -1.3948    1.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6189   -0.9063    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -1.8390    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8630   -2.9544    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789   -2.2541   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -1.3080   -1.9371 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0957   -2.4893   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0310   -3.6745    0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.5525    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -0.3824    2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    1.7336    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9330    1.2382    2.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    0.9423    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665    0.0102    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9236    0.5264    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628    1.6011    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    2.9339    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4804   -0.1214   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4608   -1.4931   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -4.0086   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -3.9877    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5499   -3.3324   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9715   -1.8853    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8865   -1.5630   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242   -0.9602   -1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4243   -0.1309    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5093    0.8591    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7253    2.9258   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    1.5884    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917    2.8277    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884    0.6112    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840    2.3444    1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    3.3697   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002    2.3770   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    3.4166   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -1.2500   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    0.1754   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -0.7787   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    2.1433   -1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9965    3.2065   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491    3.2767   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    2.6935   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -0.1016   -2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    1.0597   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740   -0.8590   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355   -2.4003   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    0.6522   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141   -0.4073   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928    0.1201    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -0.8693    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554   -1.2813   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615   -3.3040    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825   -3.2195   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2555   -1.6691   -2.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076   -2.5327   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1909   -4.4314   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.1884    3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -0.7104    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -1.2818    2.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    2.3127    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746    2.3550    2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613    1.9214    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    1.8981    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -1.0239    1.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    0.0075    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -0.3631    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.9537    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    3.6038    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9159    3.5967    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    2.8316    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919   -0.2899   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7881   -1.5633    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -2.1985   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 36 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 16 45  1  0
 45 46  1  0
 46  2  1  0
 45  8  1  0
 43 14  1  0
 43 19  1  0
 40 20  1  0
 34 27  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 31 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 35 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 46100  1  0
M  END
Download

PDB for HMDB0034635 (Esculentoside E)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.000  -3.851   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.665  -3.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.665  -1.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.331  -0.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001  -1.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.001  -0.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.000  -0.771   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.001  -3.081   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.336  -3.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.670  -3.081   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.670  -1.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.336  -0.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.336   0.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.670   1.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.002   0.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.337   1.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.337   3.081   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.669   3.851   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.659   5.029   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.004   3.081   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.004   1.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.669   0.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.669  -0.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.337  -1.541   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.002  -0.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.002  -2.309   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.164   4.762   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.681   5.029   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.207   6.477   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.338   0.771   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.004  -0.001   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.004  -1.541   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.795  -6.477   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.321  -5.029   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.331  -3.851   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.343  -5.029   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.440  -2.873   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.335  -3.081   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.335  -1.541   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.669  -0.771   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.004  -1.541   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.004  -3.081   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.669  -3.851   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.669  -5.391   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.338  -3.851   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.338  -0.771   0.000  0.00  0.00           O+0
CONECT    1    2   38                                                       
CONECT    2    1    3   35                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   12                                             
CONECT    6    5                                                            
CONECT    7    3                                                            
CONECT    8    5    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   25   37                                             
CONECT   12    5   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   16   21   23   31                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   11   15   24   26                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   18   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   22   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   33   35                                                       
CONECT   35    2    8   34   36                                             
CONECT   36   35                                                            
CONECT   37   11                                                            
CONECT   38    1   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   38   42   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END
Download

3D PDB for HMDB0034635 (Esculentoside E)

COMPND    HMDB0034635
HETATM    1  C1  UNL     1      -6.068  -3.407  -0.359  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.827  -2.052   0.216  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.983  -2.110   1.705  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.038  -1.808   2.487  1.00  0.00           O  
HETATM    5  O2  UNL     1      -7.183  -2.502   2.294  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.924  -1.098  -0.274  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.666   0.169   0.512  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.441   0.830  -0.097  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.022   1.705  -1.175  1.00  0.00           C  
HETATM   10  O3  UNL     1      -5.699   1.534  -2.359  1.00  0.00           O  
HETATM   11  O4  UNL     1      -6.926   2.720  -0.890  1.00  0.00           O  
HETATM   12  C8  UNL     1      -4.906   1.755   0.960  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.421   1.618   1.178  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.646   1.568  -0.122  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.902   2.733  -1.020  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.072   0.345  -0.783  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.196  -0.326  -1.468  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.791   0.073  -1.619  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.341   1.307  -0.919  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.169   1.268  -0.703  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.680   2.705  -0.940  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.897   0.418  -1.707  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.814  -0.618  -1.183  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.276  -1.853  -0.902  1.00  0.00           O  
HETATM   25  C20 UNL     1       3.681  -0.094  -0.031  1.00  0.00           C  
HETATM   26  O6  UNL     1       4.340  -1.200   0.437  1.00  0.00           O  
HETATM   27  C21 UNL     1       5.653  -1.314   0.211  1.00  0.00           C  
HETATM   28  O7  UNL     1       6.345  -1.395   1.410  1.00  0.00           O  
HETATM   29  C22 UNL     1       7.619  -0.906   1.192  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.349  -1.839   0.286  1.00  0.00           C  
HETATM   31  O8  UNL     1       8.863  -2.954   0.951  1.00  0.00           O  
HETATM   32  C24 UNL     1       7.579  -2.254  -0.936  1.00  0.00           C  
HETATM   33  O9  UNL     1       7.720  -1.308  -1.937  1.00  0.00           O  
HETATM   34  C25 UNL     1       6.096  -2.489  -0.617  1.00  0.00           C  
HETATM   35  O10 UNL     1       6.031  -3.674   0.093  1.00  0.00           O  
HETATM   36  C26 UNL     1       2.884   0.553   1.028  1.00  0.00           C  
HETATM   37  C27 UNL     1       2.850  -0.382   2.253  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.726   1.734   1.558  1.00  0.00           C  
HETATM   39  O11 UNL     1       4.933   1.238   2.082  1.00  0.00           O  
HETATM   40  C29 UNL     1       1.485   0.942   0.720  1.00  0.00           C  
HETATM   41  C30 UNL     1       0.467   0.010   1.363  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.924   0.526   1.308  1.00  0.00           C  
HETATM   43  C32 UNL     1      -1.163   1.601   0.259  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.993   2.934   0.910  1.00  0.00           C  
HETATM   45  C34 UNL     1      -4.480  -0.121  -0.679  1.00  0.00           C  
HETATM   46  C35 UNL     1      -4.461  -1.493  -0.071  1.00  0.00           C  
HETATM   47  H1  UNL     1      -5.141  -4.009  -0.409  1.00  0.00           H  
HETATM   48  H2  UNL     1      -6.756  -3.988   0.322  1.00  0.00           H  
HETATM   49  H3  UNL     1      -6.550  -3.332  -1.349  1.00  0.00           H  
HETATM   50  H4  UNL     1      -7.971  -1.885   2.152  1.00  0.00           H  
HETATM   51  H5  UNL     1      -7.887  -1.563  -0.062  1.00  0.00           H  
HETATM   52  H6  UNL     1      -6.724  -0.960  -1.368  1.00  0.00           H  
HETATM   53  H7  UNL     1      -6.424  -0.131   1.559  1.00  0.00           H  
HETATM   54  H8  UNL     1      -7.509   0.859   0.514  1.00  0.00           H  
HETATM   55  H9  UNL     1      -7.725   2.926  -1.474  1.00  0.00           H  
HETATM   56  H10 UNL     1      -5.373   1.588   1.969  1.00  0.00           H  
HETATM   57  H11 UNL     1      -5.092   2.828   0.740  1.00  0.00           H  
HETATM   58  H12 UNL     1      -3.288   0.611   1.665  1.00  0.00           H  
HETATM   59  H13 UNL     1      -3.084   2.344   1.904  1.00  0.00           H  
HETATM   60  H14 UNL     1      -3.708   3.370  -0.646  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.100   2.377  -2.075  1.00  0.00           H  
HETATM   62  H16 UNL     1      -2.016   3.417  -1.145  1.00  0.00           H  
HETATM   63  H17 UNL     1      -2.484  -1.250  -1.977  1.00  0.00           H  
HETATM   64  H18 UNL     1      -0.695   0.175  -2.747  1.00  0.00           H  
HETATM   65  H19 UNL     1      -0.207  -0.779  -1.221  1.00  0.00           H  
HETATM   66  H20 UNL     1      -0.521   2.143  -1.667  1.00  0.00           H  
HETATM   67  H21 UNL     1       1.997   3.207  -0.031  1.00  0.00           H  
HETATM   68  H22 UNL     1       0.949   3.277  -1.568  1.00  0.00           H  
HETATM   69  H23 UNL     1       2.610   2.694  -1.588  1.00  0.00           H  
HETATM   70  H24 UNL     1       1.253  -0.102  -2.448  1.00  0.00           H  
HETATM   71  H25 UNL     1       2.526   1.060  -2.410  1.00  0.00           H  
HETATM   72  H26 UNL     1       3.574  -0.859  -1.993  1.00  0.00           H  
HETATM   73  H27 UNL     1       2.135  -2.400  -1.693  1.00  0.00           H  
HETATM   74  H28 UNL     1       4.334   0.652  -0.548  1.00  0.00           H  
HETATM   75  H29 UNL     1       6.014  -0.407  -0.338  1.00  0.00           H  
HETATM   76  H30 UNL     1       7.593   0.120   0.771  1.00  0.00           H  
HETATM   77  H31 UNL     1       8.148  -0.869   2.160  1.00  0.00           H  
HETATM   78  H32 UNL     1       9.255  -1.281  -0.093  1.00  0.00           H  
HETATM   79  H33 UNL     1       9.661  -3.304   0.483  1.00  0.00           H  
HETATM   80  H34 UNL     1       7.983  -3.220  -1.304  1.00  0.00           H  
HETATM   81  H35 UNL     1       8.255  -1.669  -2.682  1.00  0.00           H  
HETATM   82  H36 UNL     1       5.608  -2.533  -1.613  1.00  0.00           H  
HETATM   83  H37 UNL     1       6.191  -4.431  -0.523  1.00  0.00           H  
HETATM   84  H38 UNL     1       2.617   0.188   3.180  1.00  0.00           H  
HETATM   85  H39 UNL     1       3.903  -0.710   2.393  1.00  0.00           H  
HETATM   86  H40 UNL     1       2.266  -1.282   2.092  1.00  0.00           H  
HETATM   87  H41 UNL     1       4.065   2.313   0.645  1.00  0.00           H  
HETATM   88  H42 UNL     1       3.175   2.355   2.263  1.00  0.00           H  
HETATM   89  H43 UNL     1       5.661   1.921   2.004  1.00  0.00           H  
HETATM   90  H44 UNL     1       1.337   1.898   1.300  1.00  0.00           H  
HETATM   91  H45 UNL     1       0.548  -1.024   1.044  1.00  0.00           H  
HETATM   92  H46 UNL     1       0.737   0.007   2.463  1.00  0.00           H  
HETATM   93  H47 UNL     1      -1.595  -0.363   1.120  1.00  0.00           H  
HETATM   94  H48 UNL     1      -1.299   0.954   2.267  1.00  0.00           H  
HETATM   95  H49 UNL     1      -0.254   3.604   0.471  1.00  0.00           H  
HETATM   96  H50 UNL     1      -1.916   3.597   0.877  1.00  0.00           H  
HETATM   97  H51 UNL     1      -0.856   2.832   2.031  1.00  0.00           H  
HETATM   98  H52 UNL     1      -4.792  -0.290  -1.758  1.00  0.00           H  
HETATM   99  H53 UNL     1      -3.788  -1.563   0.794  1.00  0.00           H  
HETATM  100  H54 UNL     1      -4.023  -2.199  -0.839  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3    6   46
CONECT    3    4    4    5
CONECT    5   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   12   45
CONECT    9   10   10   11
CONECT   11   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   16   43
CONECT   15   60   61   62
CONECT   16   17   17   45
CONECT   17   18   63
CONECT   18   19   64   65
CONECT   19   20   43   66
CONECT   20   21   22   40
CONECT   21   67   68   69
CONECT   22   23   70   71
CONECT   23   24   25   72
CONECT   24   73
CONECT   25   26   36   74
CONECT   26   27
CONECT   27   28   34   75
CONECT   28   29
CONECT   29   30   76   77
CONECT   30   31   32   78
CONECT   31   79
CONECT   32   33   34   80
CONECT   33   81
CONECT   34   35   82
CONECT   35   83
CONECT   36   37   38   40
CONECT   37   84   85   86
CONECT   38   39   87   88
CONECT   39   89
CONECT   40   41   90
CONECT   41   42   91   92
CONECT   42   43   93   94
CONECT   43   44
CONECT   44   95   96   97
CONECT   45   46   98
CONECT   46   99  100
END
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SMILES for HMDB0034635 (Esculentoside E)

CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O
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INCHI for HMDB0034635 (Esculentoside E)

InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phytolaccoside gMeSH
11-Hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylateGenerator
Esculentoside eMeSH
Chemical FormulaC35H54O11
Average Molecular Weight650.7967
Monoisotopic Molecular Weight650.36661257
IUPAC Name11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid
Traditional Name11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
CAS Registry Number65649-36-7
SMILES
CC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)
InChI KeyUERRXLUEVHKNBY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Acetal
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility2.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP1.6ALOGPS
logP2.29ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.12ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area194.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity164.93 m³·mol⁻¹ChemAxon
Polarizability70.69 ųChemAxon
Number of Rings6ChemAxon
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]+246.77231661259
DarkChem[M-H]-232.19431661259
DeepCCS[M-2H]-272.51630932474
DeepCCS[M+Na]+247.61530932474
AllCCS[M+H]+245.032859911
AllCCS[M+H-H2O]+244.432859911
AllCCS[M+NH4]+245.632859911
AllCCS[M+Na]+245.732859911
AllCCS[M-H]-228.232859911
AllCCS[M+Na-2H]-232.132859911
AllCCS[M+HCOO]-236.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Esculentoside ECC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O3400.0Standard polar33892256
Esculentoside ECC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O4602.0Standard non polar33892256
Esculentoside ECC1(CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC34C)C2C1)C(O)=O)C(O)=O5335.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Esculentoside E,1TMS,isomer #1CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15362.2Semi standard non polar33892256
Esculentoside E,1TMS,isomer #2CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15365.4Semi standard non polar33892256
Esculentoside E,1TMS,isomer #3CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15324.8Semi standard non polar33892256
Esculentoside E,1TMS,isomer #4CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15312.1Semi standard non polar33892256
Esculentoside E,1TMS,isomer #5CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15350.4Semi standard non polar33892256
Esculentoside E,1TMS,isomer #6CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15247.9Semi standard non polar33892256
Esculentoside E,1TMS,isomer #7CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15284.3Semi standard non polar33892256
Esculentoside E,2TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15237.7Semi standard non polar33892256
Esculentoside E,2TMS,isomer #10CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15283.9Semi standard non polar33892256
Esculentoside E,2TMS,isomer #11CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15319.6Semi standard non polar33892256
Esculentoside E,2TMS,isomer #12CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15162.0Semi standard non polar33892256
Esculentoside E,2TMS,isomer #13CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15115.8Semi standard non polar33892256
Esculentoside E,2TMS,isomer #14CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15272.4Semi standard non polar33892256
Esculentoside E,2TMS,isomer #15CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15250.0Semi standard non polar33892256
Esculentoside E,2TMS,isomer #16CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15177.0Semi standard non polar33892256
Esculentoside E,2TMS,isomer #17CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15131.8Semi standard non polar33892256
Esculentoside E,2TMS,isomer #18CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15253.2Semi standard non polar33892256
Esculentoside E,2TMS,isomer #19CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15215.1Semi standard non polar33892256
Esculentoside E,2TMS,isomer #2CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15194.4Semi standard non polar33892256
Esculentoside E,2TMS,isomer #20CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15173.0Semi standard non polar33892256
Esculentoside E,2TMS,isomer #21CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15099.8Semi standard non polar33892256
Esculentoside E,2TMS,isomer #3CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15333.2Semi standard non polar33892256
Esculentoside E,2TMS,isomer #4CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15269.4Semi standard non polar33892256
Esculentoside E,2TMS,isomer #5CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15272.0Semi standard non polar33892256
Esculentoside E,2TMS,isomer #6CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15321.9Semi standard non polar33892256
Esculentoside E,2TMS,isomer #7CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15235.1Semi standard non polar33892256
Esculentoside E,2TMS,isomer #8CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15191.5Semi standard non polar33892256
Esculentoside E,2TMS,isomer #9CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15299.2Semi standard non polar33892256
Esculentoside E,3TMS,isomer #1CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C14971.6Semi standard non polar33892256
Esculentoside E,3TMS,isomer #10CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15196.1Semi standard non polar33892256
Esculentoside E,3TMS,isomer #11CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15187.1Semi standard non polar33892256
Esculentoside E,3TMS,isomer #12CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15223.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #13CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15171.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #14CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15132.7Semi standard non polar33892256
Esculentoside E,3TMS,isomer #15CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15162.5Semi standard non polar33892256
Esculentoside E,3TMS,isomer #16CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C14956.3Semi standard non polar33892256
Esculentoside E,3TMS,isomer #17CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15064.5Semi standard non polar33892256
Esculentoside E,3TMS,isomer #18CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15060.9Semi standard non polar33892256
Esculentoside E,3TMS,isomer #19CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15088.7Semi standard non polar33892256
Esculentoside E,3TMS,isomer #2CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15116.5Semi standard non polar33892256
Esculentoside E,3TMS,isomer #20CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15025.3Semi standard non polar33892256
Esculentoside E,3TMS,isomer #21CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15022.7Semi standard non polar33892256
Esculentoside E,3TMS,isomer #22CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15052.6Semi standard non polar33892256
Esculentoside E,3TMS,isomer #23CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15215.9Semi standard non polar33892256
Esculentoside E,3TMS,isomer #24CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15165.8Semi standard non polar33892256
Esculentoside E,3TMS,isomer #25CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15156.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #26CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14863.8Semi standard non polar33892256
Esculentoside E,3TMS,isomer #27CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15046.1Semi standard non polar33892256
Esculentoside E,3TMS,isomer #28CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14997.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #29CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15007.5Semi standard non polar33892256
Esculentoside E,3TMS,isomer #3CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15028.4Semi standard non polar33892256
Esculentoside E,3TMS,isomer #30CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14959.5Semi standard non polar33892256
Esculentoside E,3TMS,isomer #31CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15144.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #32CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C14909.9Semi standard non polar33892256
Esculentoside E,3TMS,isomer #33CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15036.7Semi standard non polar33892256
Esculentoside E,3TMS,isomer #34CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15000.0Semi standard non polar33892256
Esculentoside E,3TMS,isomer #35CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C14945.6Semi standard non polar33892256
Esculentoside E,3TMS,isomer #4CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15067.2Semi standard non polar33892256
Esculentoside E,3TMS,isomer #5CC1(C(=O)O[Si](C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15109.1Semi standard non polar33892256
Esculentoside E,3TMS,isomer #6CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O[Si](C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15076.8Semi standard non polar33892256
Esculentoside E,3TMS,isomer #7CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C14988.1Semi standard non polar33892256
Esculentoside E,3TMS,isomer #8CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C15026.4Semi standard non polar33892256
Esculentoside E,3TMS,isomer #9CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C15072.1Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #1CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15587.2Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #2CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15591.7Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #3CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15554.3Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #4CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15540.2Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #5CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15561.0Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #6CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15483.7Semi standard non polar33892256
Esculentoside E,1TBDMS,isomer #7CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15514.9Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #1CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15667.5Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #10CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15726.9Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #11CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15742.8Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #12CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15598.0Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #13CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15559.4Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #14CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15720.0Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #15CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15681.8Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #16CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15610.9Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #17CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15572.6Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #18CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15672.5Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #19CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15627.9Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #2CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15629.3Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #20CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15592.8Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #21CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C15521.6Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #3CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15774.8Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #4CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15716.6Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #5CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O)C6O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C15708.8Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #6CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O[Si](C)(C)C(C)(C)C)C(OC6OCC(O)C(O)C6O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C15735.3Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #7CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15667.4Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #8CC1(C(=O)O)CCC2(C(=O)O[Si](C)(C)C(C)(C)C)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O)C6O)C(C)(CO)C5CCC43C)C2C15631.9Semi standard non polar33892256
Esculentoside E,2TBDMS,isomer #9CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)C(C)(CO)C5CCC43C)C2C15748.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Esculentoside E GC-MS (TMS_2_18) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 10V, Positive-QTOFsplash10-0uyi-0000379000-cbbb6f7dbcab05dd43242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 20V, Positive-QTOFsplash10-0udi-0100492000-34fa34dfe1bff60704f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 40V, Positive-QTOFsplash10-00di-1111940000-d85b2fabb7ca1d11b8922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 10V, Negative-QTOFsplash10-0002-1100249000-f10d1fd71c642bb86b492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 20V, Negative-QTOFsplash10-00lj-0100974000-6695b1f396283ee372882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 40V, Negative-QTOFsplash10-00du-3000920000-f86c11e5233cbd62fe8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 10V, Positive-QTOFsplash10-0udi-0000069000-e36491674f4a4a72719e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 20V, Positive-QTOFsplash10-0ul0-0109323000-0c30e3cd92dda8e948062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 40V, Positive-QTOFsplash10-014i-1905420000-2a90047829b1274ec8742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 10V, Negative-QTOFsplash10-0002-0000009000-b9d937ef44dd3f3c09c22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 20V, Negative-QTOFsplash10-054p-9700422000-ce76f3164876284d8c622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Esculentoside E 40V, Negative-QTOFsplash10-052f-9500730000-d3b73e7faf06ace7302f2021-09-24Wishart 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 IDFDB013158
KNApSAcK IDC00057490
Chemspider ID26502720
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53462068
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1844691
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.