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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:29 UTC

Update Date

2022-03-07 02:52:51 UTC

HMDB ID

HMDB0031182

Secondary Accession Numbers

HMDB31182

Metabolite Identification

Common Name

Indole-3-acetyl-myo-inositol

Description

Indole-3-acetyl-myo-inositol belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Indole-3-acetyl-myo-inositol is found, on average, in the highest concentration within rice (Oryza sativa). Indole-3-acetyl-myo-inositol has also been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and corns (Zea mays). This could make indole-3-acetyl-myo-inositol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Indole-3-acetyl-myo-inositol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031182
     RDKit          3D
Indole-3-acetyl-myo-inositol
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.5239   -1.7177   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -0.4624   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.1847   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.3089    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6251    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    0.6297    2.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    0.3344    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.2485    1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922   -0.0483    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -0.2547   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.1671   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    0.1311   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.2993   -0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -0.2065   -0.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3734    0.1806    0.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3963   -0.0063    1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.7596    1.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8729   -0.9419    2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.2160    0.3718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7678   -1.1284    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -0.2091   -1.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1816    0.6968   -1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    0.3241   -1.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9882    1.7196   -1.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -0.4957   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    1.1364   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.8303    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.8293    3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    0.4145    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -0.1184    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722   -0.4838   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.3412   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -1.3271   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    1.2054    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    0.8138    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -1.7453    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -1.8781    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.7917    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -0.6262    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -1.1807   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    0.4396   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    0.1681   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    2.0024   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  4  1  0
 23 14  1  0
 12  7  1  0
  3 25  1  0
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  8 29  1  0
  9 30  1  0
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 14 33  1  1
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 16 35  1  0
 17 36  1  6
 18 37  1  0
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 21 40  1  6
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 23 42  1  6
 24 43  1  0
M  END


  Mrv1652309182008382D          

 24 26  0  0  1  0            999 V2000
    8.3258  -13.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0709  -14.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229  -14.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4299  -14.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452  -12.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1328  -13.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848  -13.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385  -13.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3522  -12.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1530  -13.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659  -13.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8659  -12.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0103  -14.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4395  -13.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5849  -12.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0102  -11.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4395  -12.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0116  -13.9592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7261  -13.5468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7261  -12.7216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0116  -12.3092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2970  -12.7216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2970  -13.5467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5848  -13.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4  7  1  0  0  0  0
  6  1  1  0  0  0  0
 11 12  2  0  0  0  0
 10 11  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 13  1  1  0  0  0
 19 14  1  6  0  0  0
 20 17  1  1  0  0  0
 21 16  1  6  0  0  0
 22 15  1  6  0  0  0
 23 24  1  6  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031182

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CC2=CNC3=C2C=CC=C3)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1

> <INCHI_KEY>
XUACNUJFOIKYPQ-BKQXGZDCSA-N

> <FORMULA>
C16H19NO7

> <MOLECULAR_WEIGHT>
337.3246

> <EXACT_MASS>
337.116151967

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16263332084478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(1H-indol-3-yl)acetate

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.4077824289999994

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98298219882113

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.34930086487974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457985567809814

> <JCHEM_POLAR_SURFACE_AREA>
143.24

> <JCHEM_REFRACTIVITY>
80.7349

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 1H-indol-3-ylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031182
     RDKit          3D
Indole-3-acetyl-myo-inositol
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.5239   -1.7177   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -0.4624   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.1847   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.3089    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6251    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    0.6297    2.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    0.3344    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.2485    1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922   -0.0483    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -0.2547   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.1671   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    0.1311   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.2993   -0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -0.2065   -0.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3734    0.1806    0.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3963   -0.0063    1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.7596    1.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8729   -0.9419    2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.2160    0.3718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7678   -1.1284    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -0.2091   -1.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1816    0.6968   -1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    0.3241   -1.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9882    1.7196   -1.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -0.4957   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    1.1364   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.8303    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.8293    3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    0.4145    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -0.1184    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722   -0.4838   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.3412   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -1.3271   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    1.2054    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    0.8138    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -1.7453    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -1.8781    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.7917    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -0.6262    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -1.1807   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    0.4396   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    0.1681   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    2.0024   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  4  1  0
 23 14  1  0
 12  7  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  1
 15 34  1  6
 16 35  1  0
 17 36  1  6
 18 37  1  0
 19 38  1  1
 20 39  1  0
 21 40  1  6
 22 41  1  0
 23 42  1  6
 24 43  1  0
M  END

HEADER    PROTEIN                                 18-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-SEP-20         0                                  
HETATM    1  C   UNK     0      15.541 -25.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.066 -26.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.096 -27.689   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.602 -27.369   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      17.818 -23.426   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      17.048 -24.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.078 -25.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.485 -25.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.324 -23.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.819 -26.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.150 -25.280   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      22.150 -23.730   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      26.153 -27.593   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      28.820 -26.055   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      23.492 -22.978   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      26.152 -21.440   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      28.820 -22.978   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      26.155 -26.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.489 -25.287   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.489 -23.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.155 -22.977   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.821 -23.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.821 -25.287   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      23.492 -26.055   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    9                                                       
CONECT    6    7    5    1                                                  
CONECT    7    6    8    4                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   12   10   24                                                  
CONECT   12   11                                                            
CONECT   13   18                                                            
CONECT   14   19                                                            
CONECT   15   22                                                            
CONECT   16   21                                                            
CONECT   17   20                                                            
CONECT   18   19   23   13                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19   21   17                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   23   15                                                  
CONECT   23   18   22   24                                                  
CONECT   24   23   11                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0031182
HETATM    1  O1  UNL     1       0.524  -1.718  -0.632  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.532  -0.462  -0.789  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.843   0.185  -1.108  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.747   0.309   0.047  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.500   0.625   1.370  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.684   0.630   2.019  1.00  0.00           N  
HETATM    7  C5  UNL     1       4.705   0.334   1.206  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.066   0.249   1.385  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.892  -0.048   0.313  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.325  -0.255  -0.927  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.979  -0.167  -1.088  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.130   0.131  -0.027  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.614   0.299  -0.683  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.869  -0.207  -0.424  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.373   0.181   0.998  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.396  -0.006   1.927  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.570  -0.760   1.213  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.873  -0.942   2.532  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.690  -0.216   0.372  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.768  -1.128   0.485  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.279  -0.209  -1.072  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.182   0.697  -1.696  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.922   0.324  -1.349  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.988   1.720  -1.080  1.00  0.00           O  
HETATM   25  H1  UNL     1       2.390  -0.496  -1.857  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.744   1.136  -1.687  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.533   0.830   1.768  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.821   0.829   3.053  1.00  0.00           H  
HETATM   29  H5  UNL     1       6.493   0.414   2.354  1.00  0.00           H  
HETATM   30  H6  UNL     1       7.960  -0.118   0.410  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.972  -0.484  -1.761  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.542  -0.341  -2.053  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.916  -1.327  -0.413  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.781   1.205   0.921  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.147   0.814   2.416  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.291  -1.745   0.729  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.571  -1.878   2.783  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.018   0.792   0.684  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.602  -0.626   0.595  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.519  -1.181  -1.557  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.422   0.440  -2.599  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.684   0.168  -2.425  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.906   2.002  -0.866  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   25   26
CONECT    4    5    5   12
CONECT    5    6   27
CONECT    6    7   28
CONECT    7    8    8   12
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   13   14
CONECT   14   15   23   33
CONECT   15   16   17   34
CONECT   16   35
CONECT   17   18   19   36
CONECT   18   37
CONECT   19   20   21   38
CONECT   20   39
CONECT   21   22   23   40
CONECT   22   41
CONECT   23   24   42
CONECT   24   43
END

HMDB0031182
     RDKit          3D
Indole-3-acetyl-myo-inositol
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.5239   -1.7177   -0.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321   -0.4624   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425    0.1847   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.3089    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6251    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    0.6297    2.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    0.3344    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    0.2485    1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8922   -0.0483    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3250   -0.2547   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9788   -0.1671   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    0.1311   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    0.2993   -0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -0.2065   -0.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3734    0.1806    0.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3963   -0.0063    1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.7596    1.2130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8729   -0.9419    2.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -0.2160    0.3718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7678   -1.1284    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -0.2091   -1.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1816    0.6968   -1.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    0.3241   -1.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9882    1.7196   -1.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -0.4957   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    1.1364   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330    0.8303    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.8293    3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    0.4145    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603   -0.1184    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9722   -0.4838   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.3412   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -1.3271   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    1.2054    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471    0.8138    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -1.7453    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -1.8781    2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.7917    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022   -0.6262    0.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -1.1807   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216    0.4396   -2.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    0.1681   -2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9061    2.0024   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  4  1  0
 23 14  1  0
 12  7  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  1
 15 34  1  6
 16 35  1  0
 17 36  1  6
 18 37  1  0
 19 38  1  1
 20 39  1  0
 21 40  1  6
 22 41  1  0
 23 42  1  6
 24 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
indol-3-Ylacetyl-1D-myo-inositol	ChEBI
indol-3-Ylacetyl-myo-inositol	ChEBI
Indole-3-acetyl-1D-myo-inositol	ChEBI
Indole-3-ylacetyl-myo-inositol	ChEBI
Indole-3-acetyl-myo-inositol	ChEBI, HMDB
1D-1-O-(indol-3-yl)acetyl-myo-inositol	HMDB
1H-Indol-3-ylacetyl-myo-inositol	HMDB

Chemical Formula

C₁₆H₁₉NO₇

Average Molecular Weight

337.3246

Monoisotopic Molecular Weight

337.116151967

IUPAC Name

(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(1H-indol-3-yl)acetate

Traditional Name

(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 1H-indol-3-ylacetate

CAS Registry Number

73925-84-5

SMILES

O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CC2=CNC3=C2C=CC=C3)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1

InChI Key

XUACNUJFOIKYPQ-BKQXGZDCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
3-alkylindole
Indole
Cyclohexanol
Cyclitol or derivatives
Benzenoid
Substituted pyrrole
Cyclic alcohol
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Polyol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indoles (CHEBI:15711 )
indoleacetic acid ester conjugate (CHEBI:15711 )
cyclitol ester (CHEBI:15711 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031182)
Cytoplasm (HMDB: HMDB0031182)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031182)

Source

Endogenous

Endogenous (HMDB: HMDB0031182)

Plant

Poaceae (HMDB: HMDB0031182)

Exogenous

Food

Food (HMDB: HMDB0031182)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Corn (FooDB: FOOD00205)
Rice (FooDB: FOOD00125)

Cereals and cereal products (FooDB: FOOD00858)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.4 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-1.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	143.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.73 m³·mol⁻¹	ChemAxon
Polarizability	33.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.679	31661259
DarkChem	[M-H]-	175.133	31661259
DeepCCS	[M+H]+	175.883	30932474
DeepCCS	[M-H]-	173.487	30932474
DeepCCS	[M-2H]-	207.36	30932474
DeepCCS	[M+Na]+	182.128	30932474
AllCCS	[M+H]+	180.6	32859911
AllCCS	[M+H-H2O]+	177.7	32859911
AllCCS	[M+NH4]+	183.4	32859911
AllCCS	[M+Na]+	184.2	32859911
AllCCS	[M-H]-	176.5	32859911
AllCCS	[M+Na-2H]-	176.3	32859911
AllCCS	[M+HCOO]-	176.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Indole-3-acetyl-myo-inositol	O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CC2=CNC3=C2C=CC=C3)[C@H](O)[C@@H]1O	4479.3	Standard polar	33892256
Indole-3-acetyl-myo-inositol	O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CC2=CNC3=C2C=CC=C3)[C@H](O)[C@@H]1O	2811.8	Standard non polar	33892256
Indole-3-acetyl-myo-inositol	O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CC2=CNC3=C2C=CC=C3)[C@H](O)[C@@H]1O	3433.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Indole-3-acetyl-myo-inositol,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O	3031.9	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,1TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O	3031.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,1TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OC(=O)CC1=C[NH]C2=CC=CC=C12	3015.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	3015.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3031.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,1TMS,isomer #6	C[Si](C)(C)N1C=C(CC(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)C2=CC=CC=C21	3041.4	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3042.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@@H]1O	3028.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1OC(=O)CC1=C[NH]C2=CC=CC=C12	3027.7	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3022.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3030.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	3022.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3026.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H]1O	3035.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	3035.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C	3042.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O	3034.7	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O	3030.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3028.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3042.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O	3026.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3102.2	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C	3065.4	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3096.1	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #12	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3097.1	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #13	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O	3057.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3097.1	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3061.2	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #16	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3072.2	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #17	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3096.1	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #18	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@@H]1O	3061.2	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #19	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C)[C@H]1OC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3056.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@@H]1O	3101.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3057.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3102.9	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3065.4	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3101.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H]1O	3097.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H]1O	3065.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3102.2	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TMS,isomer #9	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H]1O	3065.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #1	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3161.7	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3123.2	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #11	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OC(=O)CC1=C[NH]C2=CC=CC=C12	3160.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #12	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3119.7	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3121.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #14	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3121.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #15	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3119.7	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3166.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3123.2	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3166.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@@H]1O	3119.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3116.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3161.7	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #8	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3119.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TMS,isomer #9	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H]1O	3128.1	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1OC(=O)CC1=C[NH]C2=CC=CC=C12	3257.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,5TMS,isomer #2	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3172.4	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,5TMS,isomer #3	C[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3176.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,5TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3176.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3172.4	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,5TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1OC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3168.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,6TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1OC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3252.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,6TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1OC(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12	3010.6	Standard non polar	33892256
Indole-3-acetyl-myo-inositol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O	3317.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O	3310.1	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OC(=O)CC1=C[NH]C2=CC=CC=C12	3287.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	3287.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3310.1	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C=C(CC(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)C2=CC=CC=C21	3310.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3570.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@@H]1O	3571.1	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)CC1=C[NH]C2=CC=CC=C12	3549.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3509.0	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3552.2	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	3509.0	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O	3512.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3561.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3561.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3570.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O	3529.9	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O	3552.2	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3571.1	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3584.0	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O	3512.6	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3795.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3730.4	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3801.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3797.2	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O	3715.0	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3797.2	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3726.9	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3730.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3801.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@@H]1O	3726.9	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3722.4	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@@H]1O	3791.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3715.0	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3793.9	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3730.4	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3791.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3806.9	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3724.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3795.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3724.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3988.7	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3888.9	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(=O)CC1=C[NH]C2=CC=CC=C12	3988.8	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3903.9	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3884.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3884.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3903.9	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3984.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3888.9	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3984.3	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@@H]1O	3880.1	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3880.5	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=C[NH]C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3988.7	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3880.1	Semi standard non polar	33892256
Indole-3-acetyl-myo-inositol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3902.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Indole-3-acetyl-myo-inositol GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1912000000-8d00f1a2ece5848f8bda	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indole-3-acetyl-myo-inositol GC-MS (5 TMS) - 70eV, Positive	splash10-001i-2900013000-d0f72d4df229fd9181c7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Indole-3-acetyl-myo-inositol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 10V, Positive-QTOF	splash10-000i-0906000000-20359f2a63d7db87a176	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 20V, Positive-QTOF	splash10-05o0-0901000000-d90bcfd568c4a3d40920	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 40V, Positive-QTOF	splash10-03ec-1900000000-0d4c62ad194c5f502f05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 10V, Negative-QTOF	splash10-000i-0819000000-a4281930a1655463c999	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 20V, Negative-QTOF	splash10-00vi-0901000000-febeb9ae4bb6c6c6c88e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 40V, Negative-QTOF	splash10-0a6r-2900000000-5cf4554c1c938b4fe187	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 10V, Negative-QTOF	splash10-000i-0905000000-7898ae080929b528dec0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 20V, Negative-QTOF	splash10-0a4i-2910000000-707bff5370ef594ce69e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 40V, Negative-QTOF	splash10-0a6r-4920000000-556bbc5af89779eb0512	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 10V, Positive-QTOF	splash10-000i-0309000000-42d90e5d0408586bb1c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 20V, Positive-QTOF	splash10-001i-0911000000-0275c6206b3f27464722	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Indole-3-acetyl-myo-inositol 40V, Positive-QTOF	splash10-01q9-5970000000-a5894ec5590f660840b9	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

15711

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Indole-3-acetyl-myo-inositol (HMDB0031182)

MOL for HMDB0031182 (Indole-3-acetyl-myo-inositol)

3D MOL for HMDB0031182 (Indole-3-acetyl-myo-inositol)

3D SDF for HMDB0031182 (Indole-3-acetyl-myo-inositol)

3D-SDF for HMDB0031182 (Indole-3-acetyl-myo-inositol)

PDB for HMDB0031182 (Indole-3-acetyl-myo-inositol)

3D PDB for HMDB0031182 (Indole-3-acetyl-myo-inositol)

SMILES for HMDB0031182 (Indole-3-acetyl-myo-inositol)

INCHI for HMDB0031182 (Indole-3-acetyl-myo-inositol)

Structure for HMDB0031182 (Indole-3-acetyl-myo-inositol)

3D Structure for HMDB0031182 (Indole-3-acetyl-myo-inositol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra