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Showing metabocard for Aloin (HMDB0035219)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:10:15 UTC
Update Date2022-03-07 02:54:24 UTC
HMDB IDHMDB0035219
Secondary Accession Numbers
  • HMDB35219
Metabolite Identification
Common NameAloin
DescriptionAloin is a constituent of various Aloe species Aloin extracted from natural sources is a mixture of two diastereomers, termed aloin A (also called barbaloin) and aloin B (or isobarbaloin), which have similar chemical properties. Aloin is an anthraquinone glycoside, meaning that its anthraquinone skeleton has been modified by the addition of a sugar molecule. Anthraquinones are a common family of naturally occurring yellow, orange, and red pigments of which many have cathartic properties, attributes shared by aloin. Aloin is related to aloe emodin, which lacks a sugar group but shares aloin's biological properties. Aloin, also known as Barbaloin [Reynolds, Aloes - The genus Aloe, 2004], is a bitter, yellow-brown colored compound noted in the exudate of at least 68 Aloe species at levels from 0.1 to 6.6% of leaf dry weight (making between 3% and 35% of the toal exudate) (Groom & Reynolds, 1987), and in another 17 species at indeterminate levels [Reynolds, 1995b]. It is used as a stimulant-laxative, treating constipation by inducing bowel movements. The compound is present in what is commonly referred to as the aloe latex that exudes from cells adjacent to the vascular bundles, found under the rind of the leaf and in between it and the gel. When dried, it has been used as a bittering agent in commerce (alcoholic beverages) [21 CFR 172.510. Scientific names given include Aloe perryi, A. barbadensis (= A. vera), A. ferox, and hybrids of A. ferox with A. africana and A. spicata.]. Aloe is listed in federal regulations as a natural substance that may be safely used in food when used in the minimum quantity required to produce their intended physical or technical effect and in accordance with all the principles of good manufacturing practice. This food application is generally limited to use in quite small quantities as a flavoring in alcoholic beverages and may usually be identified only as a natural flavor. ; In May 2002, the U.S. Aloin is a food and Drug Administration (FDA) issued a ruling that aloe laxatives are no longer generally recognized as safe (GRAS) and effective, meaning that aloin-containing products are no longer available in over-the-counter drug products in the United States. Aloe vera leaf latex is a concentrate of an herb or other botanical, and so meets the statutory description of an ingredient that may be used in dietary supplements
Structure
Data?1563862684
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035219 (Aloin)


  Mrv0541 05061308182D          

 30 33  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  2  0  0  0  0
 12  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035219 (Aloin)

HMDB0248178
     RDKit          3D
Aloin B
 52 55  0  0  0  0  0  0  0  0999 V2000
   -3.0231   -1.9791   -2.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -1.5224   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -2.4652   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -3.8054   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -4.2193   -1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -4.6608    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -4.1629    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -2.8523    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -2.0064    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -0.6565    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -0.2557    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.0315    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.4378    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    2.8631    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    3.2427   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.6278   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.9181   -1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -0.8257   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -1.4526   -1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.1348    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -0.9291    2.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    0.3219    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.6422    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    2.5640   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    4.0001    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    4.7613   -0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    2.1923   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.8506   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    0.5044   -2.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.1033   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -5.1681   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -5.6999    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -4.8183    2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -2.4586    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -0.8197   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.3948    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.5419   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    2.8780    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    3.5117    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    3.0005   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573    0.9341    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    0.1753   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -1.3083    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -1.6505   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -2.2080    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    0.0282    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.9728    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    4.0269    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    4.3591    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    5.6164    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    2.8950   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -0.3395   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
  9  3  1  0
 20 11  1  0
 30 22  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
M  END
Download

3D SDF for HMDB0035219 (Aloin)


  Mrv0541 05061308182D          

 30 33  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11  3  2  0  0  0  0
 12  5  2  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035219

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2

> <INCHI_KEY>
AFHJQYHRLPMKHU-UHFFFAOYSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.80448638720145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
0.41498972566666675

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.166483385737044

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505504005023495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8760950931312097

> <JCHEM_POLAR_SURFACE_AREA>
167.90999999999997

> <JCHEM_REFRACTIVITY>
103.79309999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aloin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035219 (Aloin)

HMDB0248178
     RDKit          3D
Aloin B
 52 55  0  0  0  0  0  0  0  0999 V2000
   -3.0231   -1.9791   -2.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -1.5224   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -2.4652   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849   -3.8054   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -4.2193   -1.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -4.6608    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -4.1629    1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3408   -2.8523    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -2.0064    0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -0.6565    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -0.2557    1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.0315    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.4378    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    2.8631    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    3.2427   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1409    0.6278   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.9181   -1.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -0.8257   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -1.4526   -1.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920   -1.1348    1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -0.9291    2.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    0.3219    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.6422    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    2.5640   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    4.0001    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    4.7613   -0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    2.1923   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.8506   -1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    0.5044   -2.5832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.1033   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -5.1681   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -5.6999    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -4.8183    2.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706   -2.4586    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -0.8197   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.3948    2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.5419   -0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    2.8780    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    3.5117    0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    3.0005   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573    0.9341    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    0.1753   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -1.3083    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -1.6505   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -2.2080    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859    0.0282    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.9728    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    4.0269    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    4.3591    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    5.6164    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    2.8950   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -0.3395   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 10 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
  9  3  1  0
 20 11  1  0
 30 22  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
M  END
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PDB for HMDB0035219 (Aloin)

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      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    9                                                       
CONECT    3    1   11                                                       
CONECT    4    8   10                                                       
CONECT    5    8   12                                                       
CONECT    6    8   22                                                       
CONECT    7   13   23                                                       
CONECT    8    4    5    6                                                  
CONECT    9    2   14   15                                                  
CONECT   10    4   14   16                                                  
CONECT   11    3   15   24                                                  
CONECT   12    5   16   25                                                  
CONECT   13    7   17   30                                                  
CONECT   14    9   10   21                                                  
CONECT   15    9   11   18                                                  
CONECT   16   10   12   18                                                  
CONECT   17   13   19   26                                                  
CONECT   18   15   16   27                                                  
CONECT   19   17   20   28                                                  
CONECT   20   19   21   29                                                  
CONECT   21   14   20   30                                                  
CONECT   22    6                                                            
CONECT   23    7                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   17                                                            
CONECT   27   18                                                            
CONECT   28   19                                                            
CONECT   29   20                                                            
CONECT   30   13   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END
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3D PDB for HMDB0035219 (Aloin)

COMPND    HMDB0248178
HETATM    1  O1  UNL     1      -3.023  -1.979  -2.127  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.305  -1.522  -1.224  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.602  -2.465  -0.318  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.985  -3.805  -0.330  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.802  -4.219  -1.370  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.557  -4.661   0.659  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.746  -4.163   1.656  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.341  -2.852   1.707  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.786  -2.006   0.683  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.252  -0.657   0.525  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.893  -0.256   1.355  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.266   1.032   1.185  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.889   1.438   0.054  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.408   2.863   0.317  1.00  0.00           C  
HETATM   15  O4  UNL     1       3.045   3.243  -0.877  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.141   0.628  -0.254  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.533   0.918  -1.560  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.905  -0.826  -0.109  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.437  -1.453  -1.262  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.092  -1.135   1.098  1.00  0.00           C  
HETATM   21  O7  UNL     1       2.944  -0.929   2.212  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.236   0.322   0.079  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.246   1.642   0.492  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.074   2.564  -0.115  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.043   4.000   0.379  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.940   4.761  -0.356  1.00  0.00           O  
HETATM   27  C19 UNL     1      -2.894   2.192  -1.127  1.00  0.00           C  
HETATM   28  C20 UNL     1      -2.902   0.851  -1.559  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.736   0.504  -2.583  1.00  0.00           O  
HETATM   30  C21 UNL     1      -2.084  -0.103  -0.965  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.125  -5.168  -1.455  1.00  0.00           H  
HETATM   32  H2  UNL     1      -1.848  -5.700   0.658  1.00  0.00           H  
HETATM   33  H3  UNL     1      -0.389  -4.818   2.465  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.271  -2.459   2.517  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.324  -0.820  -0.546  1.00  0.00           H  
HETATM   36  H6  UNL     1       0.638  -0.395   2.430  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.265   1.542  -0.858  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.127   2.878   1.137  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.538   3.512   0.434  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.467   3.000  -1.654  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.957   0.934   0.436  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.090   0.175  -1.879  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.915  -1.308   0.075  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.176  -1.650  -1.860  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.913  -2.208   1.073  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.186   0.028   2.275  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.631   1.973   1.316  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.384   4.027   1.440  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.020   4.359   0.237  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.056   5.616   0.123  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.546   2.895  -1.619  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.861  -0.340  -3.010  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   30
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   31
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10
CONECT   10   11   22   35
CONECT   11   12   20   36
CONECT   12   13
CONECT   13   14   16   37
CONECT   14   15   38   39
CONECT   15   40
CONECT   16   17   18   41
CONECT   17   42
CONECT   18   19   20   43
CONECT   19   44
CONECT   20   21   45
CONECT   21   46
CONECT   22   23   23   30
CONECT   23   24   47
CONECT   24   25   27   27
CONECT   25   26   48   49
CONECT   26   50
CONECT   27   28   51
CONECT   28   29   30   30
CONECT   29   52
END
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SMILES for HMDB0035219 (Aloin)

OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
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INCHI for HMDB0035219 (Aloin)

InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
10-(1',5'-Anhydroglucosyl)aloe-emodin-9-anthroneHMDB
10-b-D-Glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-9(10H)-anthracenone, 9ciHMDB
Aloin aHMDB
AloinumHMDB
BarbaloinHMDB
CafaloinHMDB
JafaloinHMDB
SocaloinHMDB
UgandaloinHMDB
Aloin bHMDB
AlloinHMDB
AloinMeSH, HMDB
Chemical FormulaC21H22O9
Average Molecular Weight418.394
Monoisotopic Molecular Weight418.126382302
IUPAC Name1,8-dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one
Traditional Namealoin
CAS Registry Number8015-61-0
SMILES
OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
InChI Identifier
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
InChI KeyAFHJQYHRLPMKHU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • Hexose monosaccharide
  • C-glycosyl compound
  • Glycosyl compound
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monosaccharide
  • Oxane
  • Vinylogous acid
  • Ketone
  • Secondary alcohol
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Aromatic alcohol
  • Organooxygen compound
  • Primary alcohol
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point148 °C; 70 - 80 °C (monohydrate)Not Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.63 g/LALOGPS
logP-0.49ALOGPS
logP0.41ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area167.91 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity103.79 m³·mol⁻¹ChemAxon
Polarizability40.8 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+194.86931661259
DarkChem[M-H]-191.1531661259
DeepCCS[M+H]+190.79830932474
DeepCCS[M-H]-188.4430932474
DeepCCS[M-2H]-222.14630932474
DeepCCS[M+Na]+197.33730932474
AllCCS[M+H]+197.732859911
AllCCS[M+H-H2O]+195.232859911
AllCCS[M+NH4]+200.032859911
AllCCS[M+Na]+200.732859911
AllCCS[M-H]-196.232859911
AllCCS[M+Na-2H]-196.432859911
AllCCS[M+HCOO]-196.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AloinOCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O4313.5Standard polar33892256
AloinOCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O3468.5Standard non polar33892256
AloinOCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O3968.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aloin,1TMS,isomer #1C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C(O)C1O3825.2Semi standard non polar33892256
Aloin,1TMS,isomer #2C[Si](C)(C)OC1C(O)C(O)C(CO)OC1C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C213774.8Semi standard non polar33892256
Aloin,1TMS,isomer #3C[Si](C)(C)OC1C(O)C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C1O3779.6Semi standard non polar33892256
Aloin,1TMS,isomer #4C[Si](C)(C)OC1C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C1O3784.4Semi standard non polar33892256
Aloin,1TMS,isomer #5C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O)C(O)C1O3857.9Semi standard non polar33892256
Aloin,1TMS,isomer #6C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C13842.6Semi standard non polar33892256
Aloin,1TMS,isomer #7C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O3811.3Semi standard non polar33892256
Aloin,2TMS,isomer #1C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O3743.7Semi standard non polar33892256
Aloin,2TMS,isomer #10C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C3654.2Semi standard non polar33892256
Aloin,2TMS,isomer #11C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C13674.2Semi standard non polar33892256
Aloin,2TMS,isomer #12C[Si](C)(C)OC1C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C1O[Si](C)(C)C3666.4Semi standard non polar33892256
Aloin,2TMS,isomer #13C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O3708.9Semi standard non polar33892256
Aloin,2TMS,isomer #14C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O3654.8Semi standard non polar33892256
Aloin,2TMS,isomer #15C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C13664.4Semi standard non polar33892256
Aloin,2TMS,isomer #16C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O3720.1Semi standard non polar33892256
Aloin,2TMS,isomer #17C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O3665.1Semi standard non polar33892256
Aloin,2TMS,isomer #18C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C13684.1Semi standard non polar33892256
Aloin,2TMS,isomer #19C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O)C(O)C1O3816.1Semi standard non polar33892256
Aloin,2TMS,isomer #2C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O3692.8Semi standard non polar33892256
Aloin,2TMS,isomer #20C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C13788.5Semi standard non polar33892256
Aloin,2TMS,isomer #21C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C13724.0Semi standard non polar33892256
Aloin,2TMS,isomer #3C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C13713.1Semi standard non polar33892256
Aloin,2TMS,isomer #4C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O)C1O3657.3Semi standard non polar33892256
Aloin,2TMS,isomer #5C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C)C1O3678.7Semi standard non polar33892256
Aloin,2TMS,isomer #6C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C(O)C1O[Si](C)(C)C3680.1Semi standard non polar33892256
Aloin,2TMS,isomer #7C[Si](C)(C)OC1C(O)C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C1O[Si](C)(C)C3665.1Semi standard non polar33892256
Aloin,2TMS,isomer #8C[Si](C)(C)OC1C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C)C1O3643.4Semi standard non polar33892256
Aloin,2TMS,isomer #9C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C3709.5Semi standard non polar33892256
Aloin,3TMS,isomer #1C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C13655.4Semi standard non polar33892256
Aloin,3TMS,isomer #10C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C13594.7Semi standard non polar33892256
Aloin,3TMS,isomer #11C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C13586.0Semi standard non polar33892256
Aloin,3TMS,isomer #12C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C13577.5Semi standard non polar33892256
Aloin,3TMS,isomer #13C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3597.2Semi standard non polar33892256
Aloin,3TMS,isomer #14C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3601.3Semi standard non polar33892256
Aloin,3TMS,isomer #15C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3609.3Semi standard non polar33892256
Aloin,3TMS,isomer #16C[Si](C)(C)OC1C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C3626.1Semi standard non polar33892256
Aloin,3TMS,isomer #17C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3615.5Semi standard non polar33892256
Aloin,3TMS,isomer #18C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3579.4Semi standard non polar33892256
Aloin,3TMS,isomer #19C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13564.0Semi standard non polar33892256
Aloin,3TMS,isomer #2C[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O3689.8Semi standard non polar33892256
Aloin,3TMS,isomer #20C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3609.8Semi standard non polar33892256
Aloin,3TMS,isomer #21C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3574.8Semi standard non polar33892256
Aloin,3TMS,isomer #22C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C13581.8Semi standard non polar33892256
Aloin,3TMS,isomer #23C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C3674.1Semi standard non polar33892256
Aloin,3TMS,isomer #24C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C13623.6Semi standard non polar33892256
Aloin,3TMS,isomer #25C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C13576.7Semi standard non polar33892256
Aloin,3TMS,isomer #26C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3620.2Semi standard non polar33892256
Aloin,3TMS,isomer #27C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3589.0Semi standard non polar33892256
Aloin,3TMS,isomer #28C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C13576.1Semi standard non polar33892256
Aloin,3TMS,isomer #29C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O3644.6Semi standard non polar33892256
Aloin,3TMS,isomer #3C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O3613.8Semi standard non polar33892256
Aloin,3TMS,isomer #30C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C13619.8Semi standard non polar33892256
Aloin,3TMS,isomer #31C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C13574.4Semi standard non polar33892256
Aloin,3TMS,isomer #32C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O3681.3Semi standard non polar33892256
Aloin,3TMS,isomer #33C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C13639.8Semi standard non polar33892256
Aloin,3TMS,isomer #34C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C13591.1Semi standard non polar33892256
Aloin,3TMS,isomer #35C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C13719.4Semi standard non polar33892256
Aloin,3TMS,isomer #4C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O3620.3Semi standard non polar33892256
Aloin,3TMS,isomer #5C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=CC=C32)C(O)C(O)C1O[Si](C)(C)C3627.8Semi standard non polar33892256
Aloin,3TMS,isomer #6C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C13606.0Semi standard non polar33892256
Aloin,3TMS,isomer #7C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O)C1O3565.2Semi standard non polar33892256
Aloin,3TMS,isomer #8C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C)C1O3581.2Semi standard non polar33892256
Aloin,3TMS,isomer #9C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O[Si](C)(C)C3583.9Semi standard non polar33892256
Aloin,4TMS,isomer #1C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C2=C13586.2Semi standard non polar33892256
Aloin,4TMS,isomer #10C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=CC=C32)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3556.3Semi standard non polar33892256
Aloin,4TMS,isomer #11C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C13515.4Semi standard non polar33892256
Aloin,4TMS,isomer #12C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C13507.2Semi standard non polar33892256
Aloin,4TMS,isomer #13C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C13504.0Semi standard non polar33892256
Aloin,4TMS,isomer #14C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3521.5Semi standard non polar33892256
Aloin,4TMS,isomer #15C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3524.6Semi standard non polar33892256
Aloin,4TMS,isomer #16C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3533.1Semi standard non polar33892256
Aloin,4TMS,isomer #17C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C13508.1Semi standard non polar33892256
Aloin,4TMS,isomer #18C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C13486.6Semi standard non polar33892256
Aloin,4TMS,isomer #19C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13499.0Semi standard non polar33892256
Aloin,4TMS,isomer #2C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C13538.9Semi standard non polar33892256
Aloin,4TMS,isomer #20C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3557.1Semi standard non polar33892256
Aloin,4TMS,isomer #21C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3568.8Semi standard non polar33892256
Aloin,4TMS,isomer #22C[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3552.0Semi standard non polar33892256
Aloin,4TMS,isomer #23C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13514.2Semi standard non polar33892256
Aloin,4TMS,isomer #24C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3567.9Semi standard non polar33892256
Aloin,4TMS,isomer #25C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13516.9Semi standard non polar33892256
Aloin,4TMS,isomer #26C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13494.1Semi standard non polar33892256
Aloin,4TMS,isomer #27C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3572.8Semi standard non polar33892256
Aloin,4TMS,isomer #28C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C13537.1Semi standard non polar33892256
Aloin,4TMS,isomer #29C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C13512.4Semi standard non polar33892256
Aloin,4TMS,isomer #3C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C13530.2Semi standard non polar33892256
Aloin,4TMS,isomer #30C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C2=C13573.1Semi standard non polar33892256
Aloin,4TMS,isomer #31C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3574.1Semi standard non polar33892256
Aloin,4TMS,isomer #32C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C13524.3Semi standard non polar33892256
Aloin,4TMS,isomer #33C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C13502.3Semi standard non polar33892256
Aloin,4TMS,isomer #34C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C2=C13558.6Semi standard non polar33892256
Aloin,4TMS,isomer #35C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C2=C13580.5Semi standard non polar33892256
Aloin,4TMS,isomer #4C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C13526.1Semi standard non polar33892256
Aloin,4TMS,isomer #5C[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O)C1O3565.8Semi standard non polar33892256
Aloin,4TMS,isomer #6C[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C)C1O3576.8Semi standard non polar33892256
Aloin,4TMS,isomer #7C[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O[Si](C)(C)C3578.2Semi standard non polar33892256
Aloin,4TMS,isomer #8C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=CC=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3547.1Semi standard non polar33892256
Aloin,4TMS,isomer #9C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=CC=C32)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3550.5Semi standard non polar33892256
Aloin,5TMS,isomer #1C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C2=C13504.8Semi standard non polar33892256
Aloin,5TMS,isomer #10C[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=CC=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3503.2Semi standard non polar33892256
Aloin,5TMS,isomer #11C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C13440.7Semi standard non polar33892256
Aloin,5TMS,isomer #12C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C13433.8Semi standard non polar33892256
Aloin,5TMS,isomer #13C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13442.1Semi standard non polar33892256
Aloin,5TMS,isomer #14C[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3479.4Semi standard non polar33892256
Aloin,5TMS,isomer #15C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13428.0Semi standard non polar33892256
Aloin,5TMS,isomer #16C[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3540.7Semi standard non polar33892256
Aloin,5TMS,isomer #17C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13472.3Semi standard non polar33892256
Aloin,5TMS,isomer #18C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13441.5Semi standard non polar33892256
Aloin,5TMS,isomer #19C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13488.6Semi standard non polar33892256
Aloin,5TMS,isomer #2C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C2=C13509.1Semi standard non polar33892256
Aloin,5TMS,isomer #20C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C13509.1Semi standard non polar33892256
Aloin,5TMS,isomer #21C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C13488.0Semi standard non polar33892256
Aloin,5TMS,isomer #3C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C2=C13495.6Semi standard non polar33892256
Aloin,5TMS,isomer #4C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C13465.3Semi standard non polar33892256
Aloin,5TMS,isomer #5C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C13457.9Semi standard non polar33892256
Aloin,5TMS,isomer #6C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13467.6Semi standard non polar33892256
Aloin,5TMS,isomer #7C[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O3515.8Semi standard non polar33892256
Aloin,5TMS,isomer #8C[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C3517.4Semi standard non polar33892256
Aloin,5TMS,isomer #9C[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C3515.8Semi standard non polar33892256
Aloin,6TMS,isomer #1C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C2=C13462.3Semi standard non polar33892256
Aloin,6TMS,isomer #2C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C2=C13463.0Semi standard non polar33892256
Aloin,6TMS,isomer #3C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13466.5Semi standard non polar33892256
Aloin,6TMS,isomer #4C[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13429.7Semi standard non polar33892256
Aloin,6TMS,isomer #5C[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C3466.7Semi standard non polar33892256
Aloin,6TMS,isomer #6C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13409.1Semi standard non polar33892256
Aloin,6TMS,isomer #7C[Si](C)(C)OCC1=CC(O[Si](C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C2=C13453.6Semi standard non polar33892256
Aloin,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C(O)C1O4035.0Semi standard non polar33892256
Aloin,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(O)C(O)C(CO)OC1C1C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C214038.1Semi standard non polar33892256
Aloin,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C1O4037.6Semi standard non polar33892256
Aloin,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C1O4044.1Semi standard non polar33892256
Aloin,1TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O)C(O)C1O4090.0Semi standard non polar33892256
Aloin,1TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C14067.5Semi standard non polar33892256
Aloin,1TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O4035.8Semi standard non polar33892256
Aloin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C32)C(O)C(O)C1O4199.6Semi standard non polar33892256
Aloin,2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4139.8Semi standard non polar33892256
Aloin,2TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C14154.1Semi standard non polar33892256
Aloin,2TBDMS,isomer #12CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C1O[Si](C)(C)C(C)(C)C4141.6Semi standard non polar33892256
Aloin,2TBDMS,isomer #13CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4184.4Semi standard non polar33892256
Aloin,2TBDMS,isomer #14CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4128.1Semi standard non polar33892256
Aloin,2TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C14149.8Semi standard non polar33892256
Aloin,2TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4199.9Semi standard non polar33892256
Aloin,2TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4138.6Semi standard non polar33892256
Aloin,2TBDMS,isomer #18CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C14153.1Semi standard non polar33892256
Aloin,2TBDMS,isomer #19CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O)C(O)C1O4272.8Semi standard non polar33892256
Aloin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O4142.5Semi standard non polar33892256
Aloin,2TBDMS,isomer #20CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C14253.4Semi standard non polar33892256
Aloin,2TBDMS,isomer #21CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C14190.3Semi standard non polar33892256
Aloin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C14172.9Semi standard non polar33892256
Aloin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4128.7Semi standard non polar33892256
Aloin,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4140.8Semi standard non polar33892256
Aloin,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4142.5Semi standard non polar33892256
Aloin,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C1O[Si](C)(C)C(C)(C)C4145.4Semi standard non polar33892256
Aloin,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C(C)(C)C)C1O4137.3Semi standard non polar33892256
Aloin,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4199.1Semi standard non polar33892256
Aloin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C14324.9Semi standard non polar33892256
Aloin,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C14261.9Semi standard non polar33892256
Aloin,3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C14269.5Semi standard non polar33892256
Aloin,3TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C14249.2Semi standard non polar33892256
Aloin,3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4252.4Semi standard non polar33892256
Aloin,3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4258.3Semi standard non polar33892256
Aloin,3TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4269.3Semi standard non polar33892256
Aloin,3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OC1C(CO)OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4251.6Semi standard non polar33892256
Aloin,3TBDMS,isomer #17CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4297.2Semi standard non polar33892256
Aloin,3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4235.2Semi standard non polar33892256
Aloin,3TBDMS,isomer #19CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C14250.6Semi standard non polar33892256
Aloin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O4342.0Semi standard non polar33892256
Aloin,3TBDMS,isomer #20CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4283.2Semi standard non polar33892256
Aloin,3TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4225.2Semi standard non polar33892256
Aloin,3TBDMS,isomer #22CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C14244.0Semi standard non polar33892256
Aloin,3TBDMS,isomer #23CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4358.7Semi standard non polar33892256
Aloin,3TBDMS,isomer #24CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C14320.1Semi standard non polar33892256
Aloin,3TBDMS,isomer #25CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C14257.8Semi standard non polar33892256
Aloin,3TBDMS,isomer #26CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4292.0Semi standard non polar33892256
Aloin,3TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4230.0Semi standard non polar33892256
Aloin,3TBDMS,isomer #28CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C14247.7Semi standard non polar33892256
Aloin,3TBDMS,isomer #29CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4339.7Semi standard non polar33892256
Aloin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4281.8Semi standard non polar33892256
Aloin,3TBDMS,isomer #30CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C14323.2Semi standard non polar33892256
Aloin,3TBDMS,isomer #31CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C14262.2Semi standard non polar33892256
Aloin,3TBDMS,isomer #32CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4356.1Semi standard non polar33892256
Aloin,3TBDMS,isomer #33CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C14320.3Semi standard non polar33892256
Aloin,3TBDMS,isomer #34CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C14256.8Semi standard non polar33892256
Aloin,3TBDMS,isomer #35CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O)C2=C14410.4Semi standard non polar33892256
Aloin,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4294.1Semi standard non polar33892256
Aloin,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C32)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4290.1Semi standard non polar33892256
Aloin,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C14260.8Semi standard non polar33892256
Aloin,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4222.2Semi standard non polar33892256
Aloin,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4242.1Semi standard non polar33892256
Aloin,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4230.8Semi standard non polar33892256
Aloin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C2=C14430.0Semi standard non polar33892256
Aloin,4TBDMS,isomer #10CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4400.7Semi standard non polar33892256
Aloin,4TBDMS,isomer #11CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C14338.2Semi standard non polar33892256
Aloin,4TBDMS,isomer #12CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C14360.8Semi standard non polar33892256
Aloin,4TBDMS,isomer #13CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C14327.3Semi standard non polar33892256
Aloin,4TBDMS,isomer #14CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4328.5Semi standard non polar33892256
Aloin,4TBDMS,isomer #15CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4312.8Semi standard non polar33892256
Aloin,4TBDMS,isomer #16CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4337.4Semi standard non polar33892256
Aloin,4TBDMS,isomer #17CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C14372.8Semi standard non polar33892256
Aloin,4TBDMS,isomer #18CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C14349.6Semi standard non polar33892256
Aloin,4TBDMS,isomer #19CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C14363.1Semi standard non polar33892256
Aloin,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C14404.4Semi standard non polar33892256
Aloin,4TBDMS,isomer #20CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(CO)C=C32)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4354.0Semi standard non polar33892256
Aloin,4TBDMS,isomer #21CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4371.9Semi standard non polar33892256
Aloin,4TBDMS,isomer #22CC(C)(C)[Si](C)(C)OC1=CC(CO)=CC2=C1C(=O)C1=C(O)C=CC=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4311.1Semi standard non polar33892256
Aloin,4TBDMS,isomer #23CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C14327.5Semi standard non polar33892256
Aloin,4TBDMS,isomer #24CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4402.5Semi standard non polar33892256
Aloin,4TBDMS,isomer #25CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C14395.2Semi standard non polar33892256
Aloin,4TBDMS,isomer #26CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C2=C14323.1Semi standard non polar33892256
Aloin,4TBDMS,isomer #27CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4394.3Semi standard non polar33892256
Aloin,4TBDMS,isomer #28CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C14385.6Semi standard non polar33892256
Aloin,4TBDMS,isomer #29CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C14316.3Semi standard non polar33892256
Aloin,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C14424.1Semi standard non polar33892256
Aloin,4TBDMS,isomer #30CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C14431.2Semi standard non polar33892256
Aloin,4TBDMS,isomer #31CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C1C2C1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4394.3Semi standard non polar33892256
Aloin,4TBDMS,isomer #32CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C14388.9Semi standard non polar33892256
Aloin,4TBDMS,isomer #33CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C14319.5Semi standard non polar33892256
Aloin,4TBDMS,isomer #34CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C2=C14437.1Semi standard non polar33892256
Aloin,4TBDMS,isomer #35CC(C)(C)[Si](C)(C)OCC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C2=C14432.9Semi standard non polar33892256
Aloin,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OCC1=CC(O)=C2C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C3C(C3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C2=C14394.9Semi standard non polar33892256
Aloin,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O4399.8Semi standard non polar33892256
Aloin,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O)C(O[Si](C)(C)C(C)(C)C)C1O4423.3Semi standard non polar33892256
Aloin,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(CO)C=C32)C(O)C(O)C1O[Si](C)(C)C(C)(C)C4407.4Semi standard non polar33892256
Aloin,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C32)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O4392.8Semi standard non polar33892256
Aloin,4TBDMS,isomer #9CC(C)(C)[Si](C)(C)OCC1OC(C2C3=CC(CO)=CC(O)=C3C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=CC=C32)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C4375.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pki-3419100000-2b971eeafcd6d6cbae3a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (3 TMS) - 70eV, Positivesplash10-00xr-3710739000-bc8e0506c389a1dc8c942017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_3_17) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_3_18) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_3_19) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_4_19) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_4_21) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_4_22) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_4_23) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_4_24) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_4_25) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_4_26) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_5_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_5_13) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_5_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_5_16) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_5_17) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_5_18) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_5_19) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_6_3) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_6_4) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aloin GC-MS (TMS_6_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Aloin LC-ESI-QTOF , positive-QTOFsplash10-000i-0090000000-b2c1e88e2f0e1c173d2b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aloin LC-ESI-QTOF , positive-QTOFsplash10-000i-0090000000-9d98f95e98ec1c3dfbcd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aloin LC-ESI-QTOF , positive-QTOFsplash10-01p9-0090000000-683d7650547bc0b642902017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aloin 10V, Positive-QTOFsplash10-000i-0090000000-06946456cedf05f600502021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aloin 15V, Positive-QTOFsplash10-000i-0090000000-e2e8ffa4a64ce61b50452021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aloin 10V, Positive-QTOFsplash10-000i-0090000000-d42db020466e95e8b4ca2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aloin 20V, Positive-QTOFsplash10-01p9-0090000000-ca56a8d637ac21788f402021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aloin 20V, Positive-QTOFsplash10-01p9-0090000000-27a995266e410cc6d92f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Aloin 15V, Positive-QTOFsplash10-000i-0090000000-002e3754c4821265fbd52021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 10V, Positive-QTOFsplash10-0uxr-0011900000-a5045cd633dc0bf7748e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 20V, Positive-QTOFsplash10-0uyi-2397800000-da3da58bef3b6e8f16902015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 40V, Positive-QTOFsplash10-0159-2192000000-16a746375d56dd614ac12015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 10V, Negative-QTOFsplash10-014j-1146900000-c5f36a22fe5e5e6e70ac2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 20V, Negative-QTOFsplash10-00rb-6329200000-8e01ecbe8e7987e45ca02015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 40V, Negative-QTOFsplash10-0a4l-9082000000-fa8afb3f04a27a6a78e42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 10V, Negative-QTOFsplash10-014i-0016900000-c3255244e91b417def012021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 20V, Negative-QTOFsplash10-00lb-0069200000-0091402df4c2a4c01de42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 40V, Negative-QTOFsplash10-0570-1090000000-a8169f0ca5e984f1d0952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 10V, Positive-QTOFsplash10-014i-0031900000-7b56c4581d3f1be92b772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 20V, Positive-QTOFsplash10-014r-0391200000-9d62f75a4a90996aa4482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aloin 40V, Positive-QTOFsplash10-0ap0-6192000000-67ebe7a254c1ca76622d2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB013867
KNApSAcK IDC00002797
Chemspider ID277139
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAloin
METLIN IDNot Available
PubChem Compound313325
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Capasso F, Mascolo N, Autore G, Duraccio MR: Effect of indomethacin on aloin and 1,8 dioxianthraquinone-induced production of prostaglandins in rat isolated colon. Prostaglandins. 1983 Oct;26(4):557-62. [PubMed:6658004 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .