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Showing metabocard for Isoacteoside (HMDB0041025)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:39:36 UTC
Update Date2022-03-07 02:56:51 UTC
HMDB IDHMDB0041025
Secondary Accession Numbers
  • HMDB41025
Metabolite Identification
Common NameIsoacteoside
DescriptionIsoacteoside belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on Isoacteoside.
Structure
Data?1563863616
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041025 (Isoacteoside)


  Mrv0541 05061312202D          

 44 47  0  0  0  0            999 V2000
   -7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    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
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 28  1  0  0  0  0
 44 27  1  0  0  0  0
 44 29  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041025 (Isoacteoside)

HMDB0041025
     RDKit          3D
Isoacteoside
 80 83  0  0  0  0  0  0  0  0999 V2000
   -3.1597    6.0591    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    5.4018    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    4.5173    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    3.9313   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    2.9783   -0.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    1.6838   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.1978   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    1.9700   -2.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -0.2108   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.9355   -2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -1.0665   -1.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
M  END
Download

3D SDF for HMDB0041025 (Isoacteoside)


  Mrv0541 05061312202D          

 44 47  0  0  0  0            999 V2000
   -7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    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
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  1  0  0  0  0
 21  7  1  0  0  0  0
 22 13  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 25  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 21  2  0  0  0  0
 35 22  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40  9  1  0  0  0  0
 40 28  1  0  0  0  0
 41 12  1  0  0  0  0
 41 21  1  0  0  0  0
 42 13  1  0  0  0  0
 42 29  1  0  0  0  0
 43 20  1  0  0  0  0
 43 28  1  0  0  0  0
 44 27  1  0  0  0  0
 44 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041025

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+

> <INCHI_KEY>
FNMHEHXNBNCPCI-QPJJXVBHSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.5871

> <EXACT_MASS>
624.205420482

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
61.44921503393915

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.8194253603333341

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.643128025881985

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010202864848798

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6559601056599815

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
148.40310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041025 (Isoacteoside)

HMDB0041025
     RDKit          3D
Isoacteoside
 80 83  0  0  0  0  0  0  0  0999 V2000
   -3.1597    6.0591    1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    5.4018    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    4.5173    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0210    3.9313   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2764    2.9783   -0.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    1.6838   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.1978   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    1.9700   -2.8473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -0.2108   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -0.9355   -2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -1.0665   -1.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -1.7175   -2.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -2.1659   -3.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -1.8788   -1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -1.4128   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.5649    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -1.0350    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -1.1579    2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847   -1.8082    2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1229   -1.9394    2.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388   -2.3242    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784   -2.9932    0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8297   -2.2166   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136   -0.9372   -0.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -0.6761   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -1.4347   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -2.3822   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -3.4141    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -4.3488    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2439   -4.1170    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -4.9931    2.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -6.1093    1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4979   -6.9576    2.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9829   -6.3330    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289   -7.4440   -0.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0324   -5.4338   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802    0.7760   -0.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112    1.1397    0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664    4.9363   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737    4.1968   -1.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    5.9183    0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    5.1640    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527    6.5091    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    7.3699    2.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    7.1021    2.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640    5.5773    2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9213    6.1151    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    4.9021    2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    3.4552    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999    1.6303    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    1.2277   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    1.6497   -3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245   -0.2511   -2.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -1.9576   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032   -0.3772   -3.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -2.3993   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -0.9006   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.5078    2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8813   -0.7515    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0651   -1.5252    3.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1227   -3.3971   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8664   -2.6563   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -0.9466    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -1.9362   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9700   -2.9170   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -2.9455    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202   -4.0295   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -3.2369    2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -4.8366    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8307   -7.7845    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -8.1098   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919   -5.6444   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    0.8849   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    1.9156    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    5.4369   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111    4.6379   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630    6.7267    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    5.7259    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4719    7.0601    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    8.3219    1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 25 37  1  0
 37 38  1  0
  4 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43  2  1  0
 37  6  1  0
 23 16  1  0
 36 29  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  4 49  1  0
  6 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 14 56  1  0
 15 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 30 68  1  0
 31 69  1  0
 33 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 38 74  1  0
 39 75  1  0
 40 76  1  0
 41 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
M  END
Download

PDB for HMDB0041025 (Isoacteoside)

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     -14.671 -20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.671 -19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.671 -16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0     -13.337 -26.180   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -10.669 -27.720   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -14.671 -14.630   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    5   14                                                       
CONECT    3    6   15                                                       
CONECT    4    7   14                                                       
CONECT    5    2   16                                                       
CONECT    6    3   17                                                       
CONECT    7    4   21                                                       
CONECT    8    9   15                                                       
CONECT    9    8   40                                                       
CONECT   10   14   18                                                       
CONECT   11   15   19                                                       
CONECT   12   20   41                                                       
CONECT   13    1   22   42                                                  
CONECT   14    2    4   10                                                  
CONECT   15    3    8   11                                                  
CONECT   16    5   18   30                                                  
CONECT   17    6   19   31                                                  
CONECT   18   10   16   32                                                  
CONECT   19   11   17   33                                                  
CONECT   20   12   23   43                                                  
CONECT   21    7   34   41                                                  
CONECT   22   13   24   35                                                  
CONECT   23   20   27   36                                                  
CONECT   24   22   25   37                                                  
CONECT   25   24   29   38                                                  
CONECT   26   27   28   39                                                  
CONECT   27   23   26   44                                                  
CONECT   28   26   40   43                                                  
CONECT   29   25   42   44                                                  
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40    9   28                                                       
CONECT   41   12   21                                                       
CONECT   42   13   29                                                       
CONECT   43   20   28                                                       
CONECT   44   27   29                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END
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3D PDB for HMDB0041025 (Isoacteoside)

COMPND    HMDB0041025
HETATM    1  C1  UNL     1      -3.160   6.059   1.955  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.884   5.402   1.481  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.186   4.517   0.482  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.021   3.931  -0.024  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.276   2.978  -0.962  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.954   1.684  -0.674  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.075   1.198  -1.664  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.039   1.970  -2.847  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.219  -0.211  -2.056  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.889  -0.935  -2.749  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.049  -1.066  -1.960  1.00  0.00           O  
HETATM   12  C8  UNL     1       3.177  -1.717  -2.443  1.00  0.00           C  
HETATM   13  O5  UNL     1       3.085  -2.166  -3.616  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.407  -1.879  -1.643  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.497  -1.413  -0.427  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.710  -1.565   0.381  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.733  -1.035   1.666  1.00  0.00           C  
HETATM   18  C13 UNL     1       6.842  -1.158   2.462  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.985  -1.808   2.035  1.00  0.00           C  
HETATM   20  O6  UNL     1       9.123  -1.939   2.840  1.00  0.00           O  
HETATM   21  C15 UNL     1       7.939  -2.324   0.762  1.00  0.00           C  
HETATM   22  O7  UNL     1       9.078  -2.993   0.290  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.830  -2.217  -0.071  1.00  0.00           C  
HETATM   24  O8  UNL     1      -0.514  -0.937  -0.889  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.831  -0.676  -0.484  1.00  0.00           C  
HETATM   26  O9  UNL     1      -2.633  -1.435  -1.330  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.401  -2.382  -0.706  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.642  -3.414   0.069  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.679  -4.349   0.648  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.244  -4.117   1.866  1.00  0.00           C  
HETATM   31  C22 UNL     1      -5.183  -4.993   2.354  1.00  0.00           C  
HETATM   32  C23 UNL     1      -5.556  -6.109   1.612  1.00  0.00           C  
HETATM   33  O10 UNL     1      -6.498  -6.958   2.138  1.00  0.00           O  
HETATM   34  C24 UNL     1      -4.983  -6.333   0.389  1.00  0.00           C  
HETATM   35  O11 UNL     1      -5.329  -7.444  -0.391  1.00  0.00           O  
HETATM   36  C25 UNL     1      -4.032  -5.434  -0.090  1.00  0.00           C  
HETATM   37  C26 UNL     1      -2.180   0.776  -0.730  1.00  0.00           C  
HETATM   38  O12 UNL     1      -3.111   1.140   0.240  1.00  0.00           O  
HETATM   39  C27 UNL     1      -0.066   4.936  -0.626  1.00  0.00           C  
HETATM   40  O13 UNL     1       1.074   4.197  -1.016  1.00  0.00           O  
HETATM   41  C28 UNL     1       0.321   5.918   0.459  1.00  0.00           C  
HETATM   42  O14 UNL     1       0.976   5.164   1.442  1.00  0.00           O  
HETATM   43  C29 UNL     1      -0.953   6.509   1.015  1.00  0.00           C  
HETATM   44  O15 UNL     1      -0.735   7.370   2.065  1.00  0.00           O  
HETATM   45  H1  UNL     1      -2.929   7.102   2.245  1.00  0.00           H  
HETATM   46  H2  UNL     1      -3.564   5.577   2.869  1.00  0.00           H  
HETATM   47  H3  UNL     1      -3.921   6.115   1.141  1.00  0.00           H  
HETATM   48  H4  UNL     1      -1.442   4.902   2.388  1.00  0.00           H  
HETATM   49  H5  UNL     1      -0.510   3.455   0.853  1.00  0.00           H  
HETATM   50  H6  UNL     1      -0.500   1.630   0.341  1.00  0.00           H  
HETATM   51  H7  UNL     1       1.105   1.228  -1.242  1.00  0.00           H  
HETATM   52  H8  UNL     1      -0.743   1.650  -3.371  1.00  0.00           H  
HETATM   53  H9  UNL     1      -1.125  -0.251  -2.737  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.595  -1.958  -3.062  1.00  0.00           H  
HETATM   55  H11 UNL     1       1.103  -0.377  -3.706  1.00  0.00           H  
HETATM   56  H12 UNL     1       5.214  -2.399  -2.125  1.00  0.00           H  
HETATM   57  H13 UNL     1       3.627  -0.901  -0.031  1.00  0.00           H  
HETATM   58  H14 UNL     1       4.844  -0.508   2.042  1.00  0.00           H  
HETATM   59  H15 UNL     1       6.881  -0.751   3.468  1.00  0.00           H  
HETATM   60  H16 UNL     1       9.065  -1.525   3.766  1.00  0.00           H  
HETATM   61  H17 UNL     1       9.123  -3.397  -0.620  1.00  0.00           H  
HETATM   62  H18 UNL     1       6.866  -2.656  -1.080  1.00  0.00           H  
HETATM   63  H19 UNL     1      -1.923  -0.947   0.584  1.00  0.00           H  
HETATM   64  H20 UNL     1      -4.195  -1.936  -0.053  1.00  0.00           H  
HETATM   65  H21 UNL     1      -3.970  -2.917  -1.518  1.00  0.00           H  
HETATM   66  H22 UNL     1      -2.048  -2.946   0.882  1.00  0.00           H  
HETATM   67  H23 UNL     1      -2.020  -4.029  -0.605  1.00  0.00           H  
HETATM   68  H24 UNL     1      -3.926  -3.237   2.419  1.00  0.00           H  
HETATM   69  H25 UNL     1      -5.652  -4.837   3.322  1.00  0.00           H  
HETATM   70  H26 UNL     1      -6.831  -7.785   1.683  1.00  0.00           H  
HETATM   71  H27 UNL     1      -6.002  -8.110  -0.087  1.00  0.00           H  
HETATM   72  H28 UNL     1      -3.592  -5.644  -1.078  1.00  0.00           H  
HETATM   73  H29 UNL     1      -2.661   0.885  -1.719  1.00  0.00           H  
HETATM   74  H30 UNL     1      -3.647   1.916   0.017  1.00  0.00           H  
HETATM   75  H31 UNL     1      -0.492   5.437  -1.512  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.411   4.638  -1.833  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.963   6.727   0.067  1.00  0.00           H  
HETATM   78  H34 UNL     1       1.594   5.726   1.975  1.00  0.00           H  
HETATM   79  H35 UNL     1      -1.472   7.060   0.209  1.00  0.00           H  
HETATM   80  H36 UNL     1      -0.786   8.322   1.746  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   43   48
CONECT    3    4
CONECT    4    5   39   49
CONECT    5    6
CONECT    6    7   37   50
CONECT    7    8    9   51
CONECT    8   52
CONECT    9   10   24   53
CONECT   10   11   54   55
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   56
CONECT   15   16   57
CONECT   16   17   17   23
CONECT   17   18   58
CONECT   18   19   19   59
CONECT   19   20   21
CONECT   20   60
CONECT   21   22   23   23
CONECT   22   61
CONECT   23   62
CONECT   24   25
CONECT   25   26   37   63
CONECT   26   27
CONECT   27   28   64   65
CONECT   28   29   66   67
CONECT   29   30   30   36
CONECT   30   31   68
CONECT   31   32   32   69
CONECT   32   33   34
CONECT   33   70
CONECT   34   35   36   36
CONECT   35   71
CONECT   36   72
CONECT   37   38   73
CONECT   38   74
CONECT   39   40   41   75
CONECT   40   76
CONECT   41   42   43   77
CONECT   42   78
CONECT   43   44   79
CONECT   44   80
END
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SMILES for HMDB0041025 (Isoacteoside)

CC1OC(OC2C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O
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INCHI for HMDB0041025 (Isoacteoside)

InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
IsoverbascosideHMDB
{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acidGenerator
IsoacteosideMeSH
IsoacetosideMeSH
Chemical FormulaC29H36O15
Average Molecular Weight624.5871
Monoisotopic Molecular Weight624.205420482
IUPAC Name{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Traditional Name{6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CAS Registry Number61303-13-7
SMILES
CC1OC(OC2C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+
InChI KeyFNMHEHXNBNCPCI-QPJJXVBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Coumaric acid or derivatives
  • Cinnamic acid ester
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Tyrosol derivative
  • Catechol
  • Styrene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Fatty acid ester
  • Phenol
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxane
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Secondary alcohol
  • Carboxylic acid ester
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Acetal
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility2281 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.91 g/LALOGPS
logP1.05ALOGPS
logP0.82ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.01ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area245.29 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity148.4 m³·mol⁻¹ChemAxon
Polarizability61.45 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+241.93630932474
DeepCCS[M-H]-239.72730932474
DeepCCS[M-2H]-272.96630932474
DeepCCS[M+Na]+247.76730932474
AllCCS[M+H]+236.832859911
AllCCS[M+H-H2O]+235.932859911
AllCCS[M+NH4]+237.632859911
AllCCS[M+Na]+237.832859911
AllCCS[M-H]-224.732859911
AllCCS[M+Na-2H]-227.232859911
AllCCS[M+HCOO]-230.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsoacteosideCC1OC(OC2C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O7252.7Standard polar33892256
IsoacteosideCC1OC(OC2C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O5137.9Standard non polar33892256
IsoacteosideCC1OC(OC2C(O)C(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)OC(OCCC3=CC(O)=C(O)C=C3)C2O)C(O)C(O)C1O5565.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isoacteoside,1TMS,isomer #1CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5542.3Semi standard non polar33892256
Isoacteoside,1TMS,isomer #2CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O5556.9Semi standard non polar33892256
Isoacteoside,1TMS,isomer #3CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O5537.3Semi standard non polar33892256
Isoacteoside,1TMS,isomer #4CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O5511.8Semi standard non polar33892256
Isoacteoside,1TMS,isomer #5CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O5511.7Semi standard non polar33892256
Isoacteoside,1TMS,isomer #6CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5537.8Semi standard non polar33892256
Isoacteoside,1TMS,isomer #7CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O5516.5Semi standard non polar33892256
Isoacteoside,1TMS,isomer #8CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O5513.3Semi standard non polar33892256
Isoacteoside,1TMS,isomer #9CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C5527.2Semi standard non polar33892256
Isoacteoside,2TMS,isomer #1CC1OC(OC2C(O[Si](C)(C)C)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5549.6Semi standard non polar33892256
Isoacteoside,2TMS,isomer #10CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O5378.8Semi standard non polar33892256
Isoacteoside,2TMS,isomer #11CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O5381.3Semi standard non polar33892256
Isoacteoside,2TMS,isomer #12CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5508.9Semi standard non polar33892256
Isoacteoside,2TMS,isomer #13CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O5438.9Semi standard non polar33892256
Isoacteoside,2TMS,isomer #14CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O5407.1Semi standard non polar33892256
Isoacteoside,2TMS,isomer #15CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C5458.4Semi standard non polar33892256
Isoacteoside,2TMS,isomer #16CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O5365.2Semi standard non polar33892256
Isoacteoside,2TMS,isomer #17CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O5364.6Semi standard non polar33892256
Isoacteoside,2TMS,isomer #18CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5489.5Semi standard non polar33892256
Isoacteoside,2TMS,isomer #19CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O5421.2Semi standard non polar33892256
Isoacteoside,2TMS,isomer #2CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5460.1Semi standard non polar33892256
Isoacteoside,2TMS,isomer #20CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O5386.4Semi standard non polar33892256
Isoacteoside,2TMS,isomer #21CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C5439.5Semi standard non polar33892256
Isoacteoside,2TMS,isomer #22CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O5438.4Semi standard non polar33892256
Isoacteoside,2TMS,isomer #23CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5464.7Semi standard non polar33892256
Isoacteoside,2TMS,isomer #24CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O5393.4Semi standard non polar33892256
Isoacteoside,2TMS,isomer #25CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O5365.6Semi standard non polar33892256
Isoacteoside,2TMS,isomer #26CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C5416.7Semi standard non polar33892256
Isoacteoside,2TMS,isomer #27CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5462.1Semi standard non polar33892256
Isoacteoside,2TMS,isomer #28CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O5394.2Semi standard non polar33892256
Isoacteoside,2TMS,isomer #29CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O5365.8Semi standard non polar33892256
Isoacteoside,2TMS,isomer #3CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5463.0Semi standard non polar33892256
Isoacteoside,2TMS,isomer #30CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C5414.9Semi standard non polar33892256
Isoacteoside,2TMS,isomer #31CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5499.5Semi standard non polar33892256
Isoacteoside,2TMS,isomer #32CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5483.3Semi standard non polar33892256
Isoacteoside,2TMS,isomer #33CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5514.6Semi standard non polar33892256
Isoacteoside,2TMS,isomer #34CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5452.9Semi standard non polar33892256
Isoacteoside,2TMS,isomer #35CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5458.1Semi standard non polar33892256
Isoacteoside,2TMS,isomer #36CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5462.0Semi standard non polar33892256
Isoacteoside,2TMS,isomer #4CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5487.5Semi standard non polar33892256
Isoacteoside,2TMS,isomer #5CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5507.3Semi standard non polar33892256
Isoacteoside,2TMS,isomer #6CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5496.6Semi standard non polar33892256
Isoacteoside,2TMS,isomer #7CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5480.6Semi standard non polar33892256
Isoacteoside,2TMS,isomer #8CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5513.1Semi standard non polar33892256
Isoacteoside,2TMS,isomer #9CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O5497.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #1CC1OC(OC2C(O[Si](C)(C)C)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5415.4Semi standard non polar33892256
Isoacteoside,3TMS,isomer #10CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5270.6Semi standard non polar33892256
Isoacteoside,3TMS,isomer #11CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5305.3Semi standard non polar33892256
Isoacteoside,3TMS,isomer #12CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5275.7Semi standard non polar33892256
Isoacteoside,3TMS,isomer #13CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5334.1Semi standard non polar33892256
Isoacteoside,3TMS,isomer #14CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5259.8Semi standard non polar33892256
Isoacteoside,3TMS,isomer #15CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5280.5Semi standard non polar33892256
Isoacteoside,3TMS,isomer #16CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5313.1Semi standard non polar33892256
Isoacteoside,3TMS,isomer #17CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5283.3Semi standard non polar33892256
Isoacteoside,3TMS,isomer #18CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5345.5Semi standard non polar33892256
Isoacteoside,3TMS,isomer #19CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5435.1Semi standard non polar33892256
Isoacteoside,3TMS,isomer #2CC1OC(OC2C(O[Si](C)(C)C)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5431.9Semi standard non polar33892256
Isoacteoside,3TMS,isomer #20CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5341.7Semi standard non polar33892256
Isoacteoside,3TMS,isomer #21CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5306.8Semi standard non polar33892256
Isoacteoside,3TMS,isomer #22CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5368.9Semi standard non polar33892256
Isoacteoside,3TMS,isomer #23CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5365.7Semi standard non polar33892256
Isoacteoside,3TMS,isomer #24CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5328.4Semi standard non polar33892256
Isoacteoside,3TMS,isomer #25CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5388.8Semi standard non polar33892256
Isoacteoside,3TMS,isomer #26CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5370.1Semi standard non polar33892256
Isoacteoside,3TMS,isomer #27CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5397.1Semi standard non polar33892256
Isoacteoside,3TMS,isomer #28CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5385.9Semi standard non polar33892256
Isoacteoside,3TMS,isomer #29CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O5276.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #3CC1OC(OC2C(O[Si](C)(C)C)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5384.3Semi standard non polar33892256
Isoacteoside,3TMS,isomer #30CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O5277.1Semi standard non polar33892256
Isoacteoside,3TMS,isomer #31CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5435.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #32CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O5362.9Semi standard non polar33892256
Isoacteoside,3TMS,isomer #33CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O5317.1Semi standard non polar33892256
Isoacteoside,3TMS,isomer #34CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C5387.9Semi standard non polar33892256
Isoacteoside,3TMS,isomer #35CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O5269.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #36CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5278.8Semi standard non polar33892256
Isoacteoside,3TMS,isomer #37CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O5211.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #38CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O5182.9Semi standard non polar33892256
Isoacteoside,3TMS,isomer #39CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C5236.5Semi standard non polar33892256
Isoacteoside,3TMS,isomer #4CC1OC(OC2C(O[Si](C)(C)C)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5389.5Semi standard non polar33892256
Isoacteoside,3TMS,isomer #40CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5287.1Semi standard non polar33892256
Isoacteoside,3TMS,isomer #41CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O5217.7Semi standard non polar33892256
Isoacteoside,3TMS,isomer #42CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O5191.3Semi standard non polar33892256
Isoacteoside,3TMS,isomer #43CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C5243.5Semi standard non polar33892256
Isoacteoside,3TMS,isomer #44CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5362.4Semi standard non polar33892256
Isoacteoside,3TMS,isomer #45CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5331.2Semi standard non polar33892256
Isoacteoside,3TMS,isomer #46CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5390.6Semi standard non polar33892256
Isoacteoside,3TMS,isomer #47CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5306.3Semi standard non polar33892256
Isoacteoside,3TMS,isomer #48CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5323.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #49CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5300.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #5CC1OC(OC2C(O[Si](C)(C)C)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5439.8Semi standard non polar33892256
Isoacteoside,3TMS,isomer #50CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O5252.5Semi standard non polar33892256
Isoacteoside,3TMS,isomer #51CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5260.7Semi standard non polar33892256
Isoacteoside,3TMS,isomer #52CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O5192.3Semi standard non polar33892256
Isoacteoside,3TMS,isomer #53CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O5162.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #54CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C5220.6Semi standard non polar33892256
Isoacteoside,3TMS,isomer #55CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5269.7Semi standard non polar33892256
Isoacteoside,3TMS,isomer #56CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O5195.3Semi standard non polar33892256
Isoacteoside,3TMS,isomer #57CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O5164.7Semi standard non polar33892256
Isoacteoside,3TMS,isomer #58CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C5223.4Semi standard non polar33892256
Isoacteoside,3TMS,isomer #59CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5340.4Semi standard non polar33892256
Isoacteoside,3TMS,isomer #6CC1OC(OC2C(O[Si](C)(C)C)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5427.6Semi standard non polar33892256
Isoacteoside,3TMS,isomer #60CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5309.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #61CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5369.6Semi standard non polar33892256
Isoacteoside,3TMS,isomer #62CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5282.7Semi standard non polar33892256
Isoacteoside,3TMS,isomer #63CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5306.1Semi standard non polar33892256
Isoacteoside,3TMS,isomer #64CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5282.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #65CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5371.8Semi standard non polar33892256
Isoacteoside,3TMS,isomer #66CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O5302.3Semi standard non polar33892256
Isoacteoside,3TMS,isomer #67CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O5259.1Semi standard non polar33892256
Isoacteoside,3TMS,isomer #68CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C5332.5Semi standard non polar33892256
Isoacteoside,3TMS,isomer #69CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5312.9Semi standard non polar33892256
Isoacteoside,3TMS,isomer #7CC1OC(OC2C(O[Si](C)(C)C)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5463.3Semi standard non polar33892256
Isoacteoside,3TMS,isomer #70CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5286.8Semi standard non polar33892256
Isoacteoside,3TMS,isomer #71CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5346.8Semi standard non polar33892256
Isoacteoside,3TMS,isomer #72CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5258.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #73CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5280.9Semi standard non polar33892256
Isoacteoside,3TMS,isomer #74CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5254.7Semi standard non polar33892256
Isoacteoside,3TMS,isomer #75CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O5306.0Semi standard non polar33892256
Isoacteoside,3TMS,isomer #76CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O5280.3Semi standard non polar33892256
Isoacteoside,3TMS,isomer #77CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C5337.2Semi standard non polar33892256
Isoacteoside,3TMS,isomer #78CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5255.7Semi standard non polar33892256
Isoacteoside,3TMS,isomer #79CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5275.7Semi standard non polar33892256
Isoacteoside,3TMS,isomer #8CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5367.5Semi standard non polar33892256
Isoacteoside,3TMS,isomer #80CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5250.8Semi standard non polar33892256
Isoacteoside,3TMS,isomer #81CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5369.2Semi standard non polar33892256
Isoacteoside,3TMS,isomer #82CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5397.8Semi standard non polar33892256
Isoacteoside,3TMS,isomer #83CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5387.4Semi standard non polar33892256
Isoacteoside,3TMS,isomer #84CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C5358.6Semi standard non polar33892256
Isoacteoside,3TMS,isomer #9CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C(O)C(O)C1O5251.1Semi standard non polar33892256
Isoacteoside,1TBDMS,isomer #1CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5794.5Semi standard non polar33892256
Isoacteoside,1TBDMS,isomer #2CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O5786.9Semi standard non polar33892256
Isoacteoside,1TBDMS,isomer #3CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O5768.0Semi standard non polar33892256
Isoacteoside,1TBDMS,isomer #4CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O5746.5Semi standard non polar33892256
Isoacteoside,1TBDMS,isomer #5CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O5746.8Semi standard non polar33892256
Isoacteoside,1TBDMS,isomer #6CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5789.8Semi standard non polar33892256
Isoacteoside,1TBDMS,isomer #7CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5758.2Semi standard non polar33892256
Isoacteoside,1TBDMS,isomer #8CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5750.3Semi standard non polar33892256
Isoacteoside,1TBDMS,isomer #9CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5781.7Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #1CC1OC(OC2C(O[Si](C)(C)C(C)(C)C)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5950.1Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #10CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O5815.9Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #11CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O5810.5Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #12CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5927.7Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #13CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5844.7Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #14CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5835.5Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #15CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5880.5Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #16CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O5810.5Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #17CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O5805.5Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #18CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5908.9Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #19CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5829.5Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #2CC1OC(OC2C(O)C(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5890.0Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #20CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5819.9Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #21CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5865.7Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #22CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O5870.7Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #23CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5885.2Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #24CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5805.5Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #25CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5797.3Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #26CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5841.5Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #27CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5885.3Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #28CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5809.3Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #29CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5801.7Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #3CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5888.8Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #30CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5845.3Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #31CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5882.8Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #32CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5872.5Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #33CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5914.8Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #34CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O5831.1Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #35CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C5844.1Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #36CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5840.0Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #4CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5911.8Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #5CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O5930.3Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #6CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5887.8Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #7CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5875.1Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #8CC1OC(OC2C(O)C(OCCC3=CC=C(O)C(O)=C3)OC(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5918.3Semi standard non polar33892256
Isoacteoside,2TBDMS,isomer #9CC1OC(OC2C(O)C(COC(=O)/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC(OCCC3=CC=C(O)C(O)=C3)C2O)C(O)C(O)C1O5921.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-08mi-5950613000-f42e6c5968d3550cb3c92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (1 TMS) - 70eV, Positivesplash10-0hc1-9801054000-52510f5f4376c7c6e50a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoacteoside GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 10V, Positive-QTOFsplash10-06vi-0820905000-33ca739024ce141157be2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 20V, Positive-QTOFsplash10-08p1-0911300000-6a1b2377bd4aa68081cc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 40V, Positive-QTOFsplash10-022j-0921100000-347ba9aab7ff6e960e722017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 10V, Negative-QTOFsplash10-01t9-0900302000-fd0d17d2f69a904653d02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 20V, Negative-QTOFsplash10-01t9-0910200000-2a9288a40e80fa29ef9f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 40V, Negative-QTOFsplash10-01t9-2911000000-e3be42d3d8978f42fd292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 10V, Positive-QTOFsplash10-03dr-0901200000-0e3165c0b0269a1ff4592021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 20V, Positive-QTOFsplash10-03g0-0724900000-e096742085ea6981874f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 40V, Positive-QTOFsplash10-000i-2910000000-31c4239bf3b9f4b18c0f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 10V, Negative-QTOFsplash10-00di-0512519000-46d4da8826ce846958ba2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 20V, Negative-QTOFsplash10-001s-1971331000-c05f97a57e80554743f02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoacteoside 40V, Negative-QTOFsplash10-001r-1901000000-54f5dc9268937cc669fa2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020894
KNApSAcK IDC00030516
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13889686
PDB IDNot Available
ChEBI ID546623
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1888791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .