Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:48:17 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034873

Secondary Accession Numbers

HMDB34873

Metabolite Identification

Common Name

Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside

Description

Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside.

Structure

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


  Mrv0541 05061308072D          

 28 30  0  0  0  0            999 V2000
   -2.0366    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    4.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    5.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    5.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    6.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    6.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    6.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    5.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    3.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    4.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    7.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    3.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    3.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    4.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    4.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    3.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

HMDB0034873
     RDKit          3D
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside
 53 55  0  0  0  0  0  0  0  0999 V2000
    1.0472    5.2446   -3.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357    3.7367   -3.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.2232   -2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.8781   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    1.0602   -3.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    1.3756   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.0822    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.6993    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.3655    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    1.6349    3.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    0.5307    3.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -0.5348    4.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -1.5685    3.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.5043    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.4641    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    0.5577    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    0.0156   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.5256   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -1.2071   -1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.8258   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -3.2474   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -3.9813   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -1.8623   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -2.6031   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -2.3183    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -3.6993    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -1.5754    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -2.4918    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    5.6180   -4.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    5.6602   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    5.6491   -3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    3.4120   -4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    3.4493   -4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    1.7149   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    3.1727    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    2.0923   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.3044    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    1.8912    4.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -0.5749    5.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -2.3908    4.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -2.3335    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -0.4550    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.2315   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -1.3659   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -3.2388   -3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -3.7718   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -4.7731   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -0.8130    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -2.1505   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -2.0365    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -4.1462    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.0752    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -3.0655    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16  8  1  0
 27 18  1  0
 16 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END


  Mrv0541 05061308072D          

 28 30  0  0  0  0            999 V2000
   -2.0366    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    4.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    5.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    5.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    6.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    6.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    6.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    5.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    2.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    3.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    4.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    7.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    2.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    3.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068    3.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    4.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    4.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    3.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  2  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 14  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034873

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(CC1=CNC2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3

> <INCHI_KEY>
GWMMTXPUFREJAY-UHFFFAOYSA-N

> <FORMULA>
C19H25NO8

> <MOLECULAR_WEIGHT>
395.4037

> <EXACT_MASS>
395.158016781

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.83896485731657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.015125207666665932

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199339429045725

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209749027445472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837108215154

> <JCHEM_POLAR_SURFACE_AREA>
141.47

> <JCHEM_REFRACTIVITY>
96.47629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034873
     RDKit          3D
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside
 53 55  0  0  0  0  0  0  0  0999 V2000
    1.0472    5.2446   -3.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357    3.7367   -3.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.2232   -2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.8781   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    1.0602   -3.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    1.3756   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.0822    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.6993    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.3655    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    1.6349    3.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    0.5307    3.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -0.5348    4.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -1.5685    3.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.5043    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.4641    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    0.5577    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    0.0156   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.5256   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -1.2071   -1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.8258   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -3.2474   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -3.9813   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -1.8623   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -2.6031   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -2.3183    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -3.6993    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -1.5754    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -2.4918    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    5.6180   -4.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    5.6602   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    5.6491   -3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    3.4120   -4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    3.4493   -4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    1.7149   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    3.1727    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    2.0923   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.3044    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    1.8912    4.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -0.5749    5.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -2.3908    4.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -2.3335    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -0.4550    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.2315   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -1.3659   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -3.2388   -3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -3.7718   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -4.7731   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -0.8130    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -2.1505   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -2.0365    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -4.1462    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.0752    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -3.0655    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16  8  1  0
 27 18  1  0
 16 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END

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      -3.802   9.164   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.468   8.394   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.256   9.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.286  10.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.750   9.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.810  11.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.533  10.704   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.028  13.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.199   3.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.867  11.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.274  10.848   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.304  11.992   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.533   9.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.533   4.544   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.867   3.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.200   4.544   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.200   6.084   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.199   8.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.867   6.854   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       4.534  13.326   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       0.199   2.234   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.867   2.234   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.534   3.774   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.534   6.854   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.199   6.854   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.134   9.164   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.867   8.394   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.533   6.084   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   26                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   11                                                       
CONECT    6    4   12                                                       
CONECT    7   10   13                                                       
CONECT    8   10   20                                                       
CONECT    9   14   21                                                       
CONECT   10    7    8   11                                                  
CONECT   11    5   10   12                                                  
CONECT   12    6   11   20                                                  
CONECT   13    7   18   27                                                  
CONECT   14    9   15   28                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   19   24                                                  
CONECT   18   13   25   26                                                  
CONECT   19   17   27   28                                                  
CONECT   20    8   12                                                       
CONECT   21    9                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26    2   18                                                       
CONECT   27   13   19                                                       
CONECT   28   14   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0034873
HETATM    1  C1  UNL     1       1.047   5.245  -3.691  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.036   3.737  -3.743  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.814   3.223  -2.447  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.751   1.878  -2.179  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.892   1.060  -3.103  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.514   1.376  -0.785  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.452   2.082   0.150  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.356   1.699   1.554  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.715   2.366   2.596  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.888   1.635   3.689  1.00  0.00           N  
HETATM   11  C8  UNL     1       1.603   0.531   3.428  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.050  -0.535   4.207  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.796  -1.568   3.650  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.078  -1.504   2.301  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.653  -0.464   1.495  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.903   0.558   2.095  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.483   0.016  -0.718  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.758  -0.526  -0.401  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.153  -1.207  -1.581  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.366  -1.826  -1.480  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.200  -3.247  -1.996  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.373  -3.981  -1.938  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.957  -1.862  -0.112  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.135  -2.603  -0.065  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.942  -2.318   0.882  1.00  0.00           C  
HETATM   26  O7  UNL     1      -1.763  -3.699   0.915  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.660  -1.575   0.663  1.00  0.00           C  
HETATM   28  O8  UNL     1       0.358  -2.492   0.347  1.00  0.00           O  
HETATM   29  H1  UNL     1       1.255   5.618  -4.724  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.833   5.660  -3.042  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.038   5.649  -3.417  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.035   3.412  -4.094  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.223   3.449  -4.451  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.533   1.715  -0.497  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.148   3.173   0.097  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.500   2.092  -0.227  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.196   3.304   2.443  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.512   1.891   4.636  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.827  -0.575   5.250  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.135  -2.391   4.276  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.668  -2.334   1.893  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.900  -0.455   0.449  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.533   0.232  -0.239  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.128  -1.366  -2.173  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.814  -3.239  -3.038  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.442  -3.772  -1.386  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.303  -4.773  -1.351  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.249  -0.813   0.169  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.864  -2.151  -0.537  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.329  -2.036   1.906  1.00  0.00           H  
HETATM   51  H23 UNL     1      -2.335  -4.146   1.587  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.387  -1.075   1.613  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.565  -3.065   1.126  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   17   34
CONECT    7    8   35   36
CONECT    8    9    9   16
CONECT    9   10   37
CONECT   10   11   38
CONECT   11   12   12   16
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   41
CONECT   15   16   16   42
CONECT   17   18
CONECT   18   19   27   43
CONECT   19   20
CONECT   20   21   23   44
CONECT   21   22   45   46
CONECT   22   47
CONECT   23   24   25   48
CONECT   24   49
CONECT   25   26   27   50
CONECT   26   51
CONECT   27   28   52
CONECT   28   53
END

HMDB0034873
     RDKit          3D
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside
 53 55  0  0  0  0  0  0  0  0999 V2000
    1.0472    5.2446   -3.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357    3.7367   -3.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    3.2232   -2.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511    1.8781   -2.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    1.0602   -3.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    1.3756   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.0822    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.6993    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.3655    2.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    1.6349    3.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6031    0.5307    3.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -0.5348    4.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -1.5685    3.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.5043    2.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.4641    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    0.5577    2.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    0.0156   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.5256   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -1.2071   -1.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -1.8258   -1.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -3.2474   -1.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -3.9813   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569   -1.8623   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354   -2.6031   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -2.3183    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -3.6993    0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -1.5754    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -2.4918    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    5.6180   -4.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    5.6602   -3.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    5.6491   -3.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    3.4120   -4.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    3.4493   -4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    1.7149   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478    3.1727    0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    2.0923   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.3044    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    1.8912    4.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266   -0.5749    5.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -2.3908    4.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -2.3335    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -0.4550    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    0.2315   -0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282   -1.3659   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136   -3.2388   -3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -3.7718   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -4.7731   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -0.8130    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -2.1505   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -2.0365    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -4.1462    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874   -1.0752    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -3.0655    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 16  8  1  0
 27 18  1  0
 16 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 28 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 2-hydroxy-3-(3-indolyl)propanoic acid glucoside	Generator
N,N-Dimethyl-n'-(2-(4-morpholinyl)ethyl)imidoformamide	HMDB
Ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoic acid	Generator

Chemical Formula

C₁₉H₂₅NO₈

Average Molecular Weight

395.4037

Monoisotopic Molecular Weight

395.158016781

IUPAC Name

ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate

Traditional Name

ethyl 3-(1H-indol-3-yl)-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propanoate

CAS Registry Number

143884-93-9

SMILES

CCOC(=O)C(CC1=CNC2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C19H25NO8/c1-2-26-18(25)13(7-10-8-20-12-6-4-3-5-11(10)12)27-19-17(24)16(23)15(22)14(9-21)28-19/h3-6,8,13-17,19-24H,2,7,9H2,1H3

InChI Key

GWMMTXPUFREJAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
3-alkylindole
Indole
Indole or derivatives
Fatty acid ester
Sugar acid
Monosaccharide
Oxane
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxylic acid ester
Secondary alcohol
Polyol
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034873)

Biofluid or Excreta

Urine (HMDB: HMDB0034873)

Cellular substructure

Extracellular (HMDB: HMDB0034873)
Cytoplasm (HMDB: HMDB0034873)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034873)

Source

Endogenous

Endogenous (HMDB: HMDB0034873)

Animal

Animal (HMDB: HMDB0034873)

Exogenous

Food

Food (HMDB: HMDB0034873)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034873)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034873)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034873)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034873)

Nutrient

Nutrient (HMDB: HMDB0034873)

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	3.93 g/L	ALOGPS
logP	0.56	ALOGPS
logP	0.015	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.47 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.48 m³·mol⁻¹	ChemAxon
Polarizability	39.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	189.286	31661259
DarkChem	[M-H]-	188.78	31661259
DeepCCS	[M-2H]-	220.563	30932474
DeepCCS	[M+Na]+	195.79	30932474
AllCCS	[M+H]+	194.2	32859911
AllCCS	[M+H-H2O]+	191.6	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.3	32859911
AllCCS	[M-H]-	189.8	32859911
AllCCS	[M+Na-2H]-	190.1	32859911
AllCCS	[M+HCOO]-	190.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside	CCOC(=O)C(CC1=CNC2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O	4027.1	Standard polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside	CCOC(=O)C(CC1=CNC2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O	2945.8	Standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside	CCOC(=O)C(CC1=CNC2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O	3484.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,1TMS,isomer #1	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3411.0	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,1TMS,isomer #2	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3374.1	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,1TMS,isomer #3	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3349.2	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,1TMS,isomer #4	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3383.0	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,1TMS,isomer #5	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O	3464.1	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TMS,isomer #1	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3313.1	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TMS,isomer #10	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3364.7	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TMS,isomer #2	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3293.6	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TMS,isomer #3	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3313.8	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TMS,isomer #4	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3387.6	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TMS,isomer #5	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3310.2	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TMS,isomer #6	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3317.3	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TMS,isomer #7	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3358.3	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TMS,isomer #8	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3312.9	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TMS,isomer #9	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3326.6	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TMS,isomer #1	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3280.9	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TMS,isomer #10	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3294.6	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TMS,isomer #2	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3284.7	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TMS,isomer #3	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3307.9	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TMS,isomer #4	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3272.6	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TMS,isomer #5	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3293.7	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TMS,isomer #6	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3308.7	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TMS,isomer #7	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3289.4	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TMS,isomer #8	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3291.8	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TMS,isomer #9	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3301.7	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,4TMS,isomer #1	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3269.5	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,4TMS,isomer #2	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3291.5	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,4TMS,isomer #3	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3306.7	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,4TMS,isomer #4	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3282.3	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,4TMS,isomer #5	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3273.8	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,5TMS,isomer #1	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3297.1	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,5TMS,isomer #1	CCOC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3133.9	Standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,1TBDMS,isomer #1	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3671.3	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,1TBDMS,isomer #2	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3636.3	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,1TBDMS,isomer #3	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3609.1	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,1TBDMS,isomer #4	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3652.6	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,1TBDMS,isomer #5	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O	3710.4	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TBDMS,isomer #1	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3819.4	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TBDMS,isomer #10	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3813.0	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TBDMS,isomer #2	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3783.8	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TBDMS,isomer #3	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3825.8	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TBDMS,isomer #4	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3823.0	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TBDMS,isomer #5	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3804.9	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TBDMS,isomer #6	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3815.3	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TBDMS,isomer #7	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3815.4	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TBDMS,isomer #8	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3805.2	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,2TBDMS,isomer #9	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3769.5	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TBDMS,isomer #1	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(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)C1O	3956.5	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TBDMS,isomer #10	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3909.3	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TBDMS,isomer #2	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3970.9	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TBDMS,isomer #3	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3924.7	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TBDMS,isomer #4	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3951.6	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TBDMS,isomer #5	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3908.7	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TBDMS,isomer #6	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3923.1	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TBDMS,isomer #7	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(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)C	3944.1	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TBDMS,isomer #8	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3909.5	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,3TBDMS,isomer #9	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3921.6	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,4TBDMS,isomer #1	CCOC(=O)C(CC1=C[NH]C2=CC=CC=C12)OC1OC(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)C1O[Si](C)(C)C(C)(C)C	4118.9	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,4TBDMS,isomer #2	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(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)C1O	4051.7	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,4TBDMS,isomer #3	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4062.8	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,4TBDMS,isomer #4	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4042.2	Semi standard non polar	33892256
Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside,4TBDMS,isomer #5	CCOC(=O)C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)OC1OC(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)C	4044.6	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 - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5409000000-a9fcfd27ca6b04cf8f74	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-02t9-2110119000-98503277446bd3f7cbc3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 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 - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 10V, Positive-QTOF	splash10-001j-1597000000-2be93fb6cda592e9bfb4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 20V, Positive-QTOF	splash10-001i-2961000000-725c3bcfa7f313334fa7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 40V, Positive-QTOF	splash10-001i-3910000000-759371e44fc46f5058c7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 10V, Negative-QTOF	splash10-01rw-6689000000-6ccce66c51c8d7961097	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 20V, Negative-QTOF	splash10-01rt-3921000000-506055f58d466727be1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 40V, Negative-QTOF	splash10-0bta-7910000000-a028f83f82ef0e4be64d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 10V, Negative-QTOF	splash10-0006-0249000000-345b2393be0a10471754	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 20V, Negative-QTOF	splash10-0006-5928000000-f88be73a3a36bc71a607	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 40V, Negative-QTOF	splash10-0zg3-2920000000-2a54a1c02766e53595fd	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 10V, Positive-QTOF	splash10-001i-0793000000-59a8e6682b1b182831d9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 20V, Positive-QTOF	splash10-053r-0951000000-ff960d4d9a7f49ce2575	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside 40V, Positive-QTOF	splash10-0frx-4920000000-5dcba46956179dae0f5f	2021-09-25	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

FDB013447

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751633

PDB ID

Not Available

ChEBI ID

Not Available

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside (HMDB0034873)

MOL for HMDB0034873 (Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside)

3D MOL for HMDB0034873 (Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside)

3D SDF for HMDB0034873 (Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside)

3D-SDF for HMDB0034873 (Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside)

PDB for HMDB0034873 (Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside)

3D PDB for HMDB0034873 (Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside)

SMILES for HMDB0034873 (Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside)

INCHI for HMDB0034873 (Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside)

Structure for HMDB0034873 (Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside)

3D Structure for HMDB0034873 (Ethyl 2-hydroxy-3-(3-indolyl)propanoate glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra