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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:05:49 UTC

Update Date

2022-03-07 02:57:00 UTC

HMDB ID

HMDB0041415

Secondary Accession Numbers

HMDB41415

Metabolite Identification

Common Name

Aeglin

Description

Aeglin 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 Aeglin.

Structure

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


  Mrv0541 02241209232D          

 36 38  0  0  0  0            999 V2000
    4.5280    0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    2.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    2.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9931   -0.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -1.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -2.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460   -2.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
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  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 22 26  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0041415
     RDKit          3D
Aeglin
 70 72  0  0  0  0  0  0  0  0999 V2000
    2.8014   -1.8325    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.0728   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -0.0269    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4647   -0.2016    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.0863    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    0.5434    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253    0.6690   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647    1.3137   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    1.8170   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    2.4054   -3.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7921    1.0713   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.9564    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.5486   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.0971   -2.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -1.0321   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -1.2841   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241   -0.6394   -0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0063    0.2576    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093    1.4357   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    1.3940   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  6  7  2  0
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 35 69  1  0
 36 70  1  0
M  END


  Mrv0541 02241209232D          

 36 38  0  0  0  0            999 V2000
    4.5280    0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    2.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    2.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
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 18 22  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041415

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=C/COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+

> <INCHI_KEY>
HLXHWKRKFDBAEQ-MDWZMJQESA-N

> <FORMULA>
C25H34O11

> <MOLECULAR_WEIGHT>
510.5309

> <EXACT_MASS>
510.21011193

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.17554858874935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.5682308149999994

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.154683305841317

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204957505341286

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835547104038

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
127.16539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041415
     RDKit          3D
Aeglin
 70 72  0  0  0  0  0  0  0  0999 V2000
    2.8014   -1.8325    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.0728   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -0.0269    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    0.6443    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.2259    2.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.3207    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647   -0.2016    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.0863    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    0.5434    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253    0.6690   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647    1.3137   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    1.8170   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    2.4054   -3.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636    1.6752   -1.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    1.0713   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.9564    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.5486   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.0971   -2.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -1.0321   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -1.2841   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241   -0.6394   -0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.2196   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.5343   -0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    2.3840    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265    3.7774    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    4.6865    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724    1.9998    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088    3.0960    1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983    1.0017    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8942    0.5769    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -0.2132    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209   -0.9615   -0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -2.7456   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805   -3.2062   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593   -3.6707    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -2.7590    0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -2.9141   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -1.9890    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -1.5651   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    0.4827    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.6237    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    1.7653    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -0.7203    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828   -0.5067    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0063    0.2576    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093    1.4357   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    1.3940   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -2.6591   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -0.1288   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -1.3599   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.0926   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -1.0051    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    0.2853    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    2.2861    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    4.0151   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    3.7842   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    5.4389    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614    1.4962    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    3.3910    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220    1.4370   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563    1.3112    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -0.7619    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -0.5869   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -4.1199   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -2.4214   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -3.3090   -2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -4.3724    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -3.0922    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -4.3606   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -2.1652    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 16  6  1  0
 31 22  1  0
 15  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
 10 45  1  0
 11 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       8.452   1.816   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.120   2.586   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.786   1.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.451   2.586   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.451   4.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.786   4.896   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.120   4.126   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.452   4.896   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.787   4.126   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.787   2.586   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.122   1.816   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.119   1.816   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.786   2.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.454   1.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.878   2.586   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.210   1.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.542   2.586   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.874   1.816   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.206   2.586   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.539   1.816   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.878   4.126   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.874   0.276   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.206   4.126   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.539   3.353   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.210   0.276   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.963  -0.812   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.454  -0.417   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -8.545  -1.513   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.144  -3.007   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.650  -3.407   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.557  -2.314   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.068  -2.712   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.253  -4.896   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.233  -4.095   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.033  -1.115   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.122  -2.206   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    1    9   11                                                  
CONECT   11   10                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   23   24                                             
CONECT   20   19                                                            
CONECT   21   15                                                            
CONECT   22   18   26                                                       
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25   16                                                            
CONECT   26   22   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   26   30   32                                                  
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   29                                                            
CONECT   35   28   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0041415
HETATM    1  C1  UNL     1       2.801  -1.832   0.044  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.561  -1.073  -0.236  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.246  -0.027   0.471  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.898   0.644   1.581  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.104   0.226   2.060  1.00  0.00           O  
HETATM    6  C5  UNL     1       4.359   0.321   1.511  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.465  -0.202   2.142  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.718  -0.086   1.572  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.887   0.543   0.379  1.00  0.00           C  
HETATM   10  C9  UNL     1       8.125   0.669  -0.205  1.00  0.00           C  
HETATM   11  C10 UNL     1       8.265   1.314  -1.417  1.00  0.00           C  
HETATM   12  C11 UNL     1       7.119   1.817  -2.002  1.00  0.00           C  
HETATM   13  O2  UNL     1       7.233   2.405  -3.104  1.00  0.00           O  
HETATM   14  O3  UNL     1       5.964   1.675  -1.412  1.00  0.00           O  
HETATM   15  C12 UNL     1       5.792   1.071  -0.265  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.527   0.956   0.307  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.731  -1.549  -1.386  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.449  -1.097  -2.529  1.00  0.00           O  
HETATM   19  C15 UNL     1      -0.626  -1.032  -1.526  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.646  -1.284  -0.493  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.824  -0.639  -0.925  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.357   0.220  -0.015  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.467   1.534  -0.536  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.698   2.384   0.555  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.826   3.777   0.008  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.061   4.687   1.056  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.972   2.000   1.281  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.809   3.096   1.472  1.00  0.00           O  
HETATM   29  C21 UNL     1      -5.698   1.002   0.411  1.00  0.00           C  
HETATM   30  O9  UNL     1      -6.894   0.577   0.974  1.00  0.00           O  
HETATM   31  C22 UNL     1      -4.779  -0.213   0.273  1.00  0.00           C  
HETATM   32  O10 UNL     1      -5.321  -0.961  -0.786  1.00  0.00           O  
HETATM   33  C23 UNL     1      -2.093  -2.746  -0.430  1.00  0.00           C  
HETATM   34  C24 UNL     1      -2.681  -3.206  -1.737  1.00  0.00           C  
HETATM   35  C25 UNL     1      -1.059  -3.671   0.116  1.00  0.00           C  
HETATM   36  O11 UNL     1      -3.154  -2.759   0.500  1.00  0.00           O  
HETATM   37  H1  UNL     1       2.582  -2.914  -0.311  1.00  0.00           H  
HETATM   38  H2  UNL     1       2.992  -1.989   1.135  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.679  -1.565  -0.519  1.00  0.00           H  
HETATM   40  H4  UNL     1       0.275   0.483   0.126  1.00  0.00           H  
HETATM   41  H5  UNL     1       1.193   0.624   2.512  1.00  0.00           H  
HETATM   42  H6  UNL     1       1.927   1.765   1.319  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.392  -0.720   3.105  1.00  0.00           H  
HETATM   44  H8  UNL     1       7.583  -0.507   2.087  1.00  0.00           H  
HETATM   45  H9  UNL     1       9.006   0.258   0.289  1.00  0.00           H  
HETATM   46  H10 UNL     1       9.209   1.436  -1.910  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.695   1.394  -0.249  1.00  0.00           H  
HETATM   48  H12 UNL     1       0.831  -2.659  -1.463  1.00  0.00           H  
HETATM   49  H13 UNL     1       1.435  -0.129  -2.594  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.992  -1.360  -2.549  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.561   0.093  -1.654  1.00  0.00           H  
HETATM   52  H16 UNL     1      -1.346  -1.005   0.499  1.00  0.00           H  
HETATM   53  H17 UNL     1      -2.797   0.285   0.940  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.877   2.286   1.293  1.00  0.00           H  
HETATM   55  H19 UNL     1      -2.887   4.015  -0.533  1.00  0.00           H  
HETATM   56  H20 UNL     1      -4.699   3.784  -0.680  1.00  0.00           H  
HETATM   57  H21 UNL     1      -3.426   5.439   0.929  1.00  0.00           H  
HETATM   58  H22 UNL     1      -4.761   1.496   2.258  1.00  0.00           H  
HETATM   59  H23 UNL     1      -5.700   3.391   2.402  1.00  0.00           H  
HETATM   60  H24 UNL     1      -5.822   1.437  -0.598  1.00  0.00           H  
HETATM   61  H25 UNL     1      -7.556   1.311   0.855  1.00  0.00           H  
HETATM   62  H26 UNL     1      -4.886  -0.762   1.225  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.936  -0.587  -1.616  1.00  0.00           H  
HETATM   64  H28 UNL     1      -3.265  -4.120  -1.557  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.385  -2.421  -2.083  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.920  -3.309  -2.537  1.00  0.00           H  
HETATM   67  H31 UNL     1      -1.487  -4.372   0.896  1.00  0.00           H  
HETATM   68  H32 UNL     1      -0.298  -3.092   0.670  1.00  0.00           H  
HETATM   69  H33 UNL     1      -0.634  -4.361  -0.642  1.00  0.00           H  
HETATM   70  H34 UNL     1      -2.838  -2.165   1.245  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   17
CONECT    3    4   40
CONECT    4    5   41   42
CONECT    5    6
CONECT    6    7    7   16
CONECT    7    8   43
CONECT    8    9    9   44
CONECT    9   10   15
CONECT   10   11   11   45
CONECT   11   12   46
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   16
CONECT   16   47
CONECT   17   18   19   48
CONECT   18   49
CONECT   19   20   50   51
CONECT   20   21   33   52
CONECT   21   22
CONECT   22   23   31   53
CONECT   23   24
CONECT   24   25   27   54
CONECT   25   26   55   56
CONECT   26   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30   31   60
CONECT   30   61
CONECT   31   32   62
CONECT   32   63
CONECT   33   34   35   36
CONECT   34   64   65   66
CONECT   35   67   68   69
CONECT   36   70
END

HMDB0041415
     RDKit          3D
Aeglin
 70 72  0  0  0  0  0  0  0  0999 V2000
    2.8014   -1.8325    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -1.0728   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -0.0269    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975    0.6443    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041    0.2259    2.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    0.3207    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4647   -0.2016    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.0863    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8868    0.5434    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253    0.6690   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647    1.3137   -1.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193    1.8170   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329    2.4054   -3.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636    1.6752   -1.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7921    1.0713   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.9564    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -1.5486   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -1.0971   -2.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -1.0321   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -1.2841   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241   -0.6394   -0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.2196   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.5343   -0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977    2.3840    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265    3.7774    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    4.6865    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724    1.9998    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8088    3.0960    1.4723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983    1.0017    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8942    0.5769    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -0.2132    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3209   -0.9615   -0.7860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -2.7456   -0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805   -3.2062   -1.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0593   -3.6707    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -2.7590    0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -2.9141   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -1.9890    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -1.5651   -0.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    0.4827    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    0.6237    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    1.7653    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -0.7203    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5828   -0.5067    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0063    0.2576    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093    1.4357   -1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    1.3940   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -2.6591   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347   -0.1288   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -1.3599   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.0926   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460   -1.0051    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975    0.2853    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    2.2861    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    4.0151   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991    3.7842   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    5.4389    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614    1.4962    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    3.3910    2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220    1.4370   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5563    1.3112    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8860   -0.7619    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -0.5869   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -4.1199   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -2.4214   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203   -3.3090   -2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -4.3724    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -3.0922    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -4.3606   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -2.1652    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 16  6  1  0
 31 22  1  0
 15  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
 10 45  1  0
 11 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 34 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 35 69  1  0
 36 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₁₁

Average Molecular Weight

510.5309

Monoisotopic Molecular Weight

510.21011193

IUPAC Name

7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}-2H-chromen-2-one

Traditional Name

7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}chromen-2-one

CAS Registry Number

169626-23-7

SMILES

C\C(=C/COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O

InChI Identifier

InChI=1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+

InChI Key

HLXHWKRKFDBAEQ-MDWZMJQESA-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
Alkyl glycoside
Hexose monosaccharide
Coumarin
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Heteroaromatic compound
Lactone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041415)

Biofluid or Excreta

Urine (HMDB: HMDB0041415)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041415)

Source

Endogenous

Endogenous (HMDB: HMDB0041415)

Plant

Plant (HMDB: HMDB0041415)

Animal

Animal (HMDB: HMDB0041415)

Exogenous

Food

Food (HMDB: HMDB0041415)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041415)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041415)

Cellular process

Cell signaling (HMDB: HMDB0041415)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041415)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041415)

Nutrient

Nutrient (HMDB: HMDB0041415)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041415)

Emulsifier (HMDB: HMDB0041415)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 - 219 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2285 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-0.57	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.17 m³·mol⁻¹	ChemAxon
Polarizability	52.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	216.719	31661259
DarkChem	[M-H]-	209.915	31661259
DeepCCS	[M+H]+	218.672	30932474
DeepCCS	[M-H]-	216.277	30932474
DeepCCS	[M-2H]-	249.161	30932474
DeepCCS	[M+Na]+	224.585	30932474
AllCCS	[M+H]+	220.1	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	221.6	32859911
AllCCS	[M+Na]+	222.0	32859911
AllCCS	[M-H]-	211.5	32859911
AllCCS	[M+Na-2H]-	213.3	32859911
AllCCS	[M+HCOO]-	215.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aeglin	C\C(=C/COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O	4609.5	Standard polar	33892256
Aeglin	C\C(=C/COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O	3897.9	Standard non polar	33892256
Aeglin	C\C(=C/COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O	4385.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aeglin,1TMS,isomer #1	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)O[Si](C)(C)C	4316.3	Semi standard non polar	33892256
Aeglin,1TMS,isomer #2	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(C)(C)O	4284.8	Semi standard non polar	33892256
Aeglin,1TMS,isomer #3	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O	4280.9	Semi standard non polar	33892256
Aeglin,1TMS,isomer #4	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O	4256.4	Semi standard non polar	33892256
Aeglin,1TMS,isomer #5	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O	4268.8	Semi standard non polar	33892256
Aeglin,1TMS,isomer #6	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O[Si](C)(C)C	4369.5	Semi standard non polar	33892256
Aeglin,2TMS,isomer #1	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(C)(C)O)O[Si](C)(C)C	4177.5	Semi standard non polar	33892256
Aeglin,2TMS,isomer #10	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O	4160.3	Semi standard non polar	33892256
Aeglin,2TMS,isomer #11	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O	4165.9	Semi standard non polar	33892256
Aeglin,2TMS,isomer #12	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O[Si](C)(C)C	4240.2	Semi standard non polar	33892256
Aeglin,2TMS,isomer #13	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O	4170.5	Semi standard non polar	33892256
Aeglin,2TMS,isomer #14	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O[Si](C)(C)C	4210.9	Semi standard non polar	33892256
Aeglin,2TMS,isomer #15	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4226.0	Semi standard non polar	33892256
Aeglin,2TMS,isomer #2	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O)O[Si](C)(C)C	4192.3	Semi standard non polar	33892256
Aeglin,2TMS,isomer #3	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O)O[Si](C)(C)C	4166.6	Semi standard non polar	33892256
Aeglin,2TMS,isomer #4	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C	4173.3	Semi standard non polar	33892256
Aeglin,2TMS,isomer #5	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	4270.1	Semi standard non polar	33892256
Aeglin,2TMS,isomer #6	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O	4167.7	Semi standard non polar	33892256
Aeglin,2TMS,isomer #7	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O	4153.0	Semi standard non polar	33892256
Aeglin,2TMS,isomer #8	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O	4154.7	Semi standard non polar	33892256
Aeglin,2TMS,isomer #9	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(C)(C)O[Si](C)(C)C	4231.7	Semi standard non polar	33892256
Aeglin,3TMS,isomer #1	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O)O[Si](C)(C)C	4086.4	Semi standard non polar	33892256
Aeglin,3TMS,isomer #10	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	4138.8	Semi standard non polar	33892256
Aeglin,3TMS,isomer #11	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O	4059.4	Semi standard non polar	33892256
Aeglin,3TMS,isomer #12	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O	4080.0	Semi standard non polar	33892256
Aeglin,3TMS,isomer #13	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O[Si](C)(C)C	4119.2	Semi standard non polar	33892256
Aeglin,3TMS,isomer #14	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O	4057.9	Semi standard non polar	33892256
Aeglin,3TMS,isomer #15	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O[Si](C)(C)C	4089.2	Semi standard non polar	33892256
Aeglin,3TMS,isomer #16	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4107.2	Semi standard non polar	33892256
Aeglin,3TMS,isomer #17	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O	4104.4	Semi standard non polar	33892256
Aeglin,3TMS,isomer #18	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O[Si](C)(C)C	4113.6	Semi standard non polar	33892256
Aeglin,3TMS,isomer #19	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4120.6	Semi standard non polar	33892256
Aeglin,3TMS,isomer #2	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O)O[Si](C)(C)C	4054.8	Semi standard non polar	33892256
Aeglin,3TMS,isomer #20	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4123.3	Semi standard non polar	33892256
Aeglin,3TMS,isomer #3	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C	4073.8	Semi standard non polar	33892256
Aeglin,3TMS,isomer #4	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	4125.3	Semi standard non polar	33892256
Aeglin,3TMS,isomer #5	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O)O[Si](C)(C)C	4079.9	Semi standard non polar	33892256
Aeglin,3TMS,isomer #6	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C	4095.4	Semi standard non polar	33892256
Aeglin,3TMS,isomer #7	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	4156.7	Semi standard non polar	33892256
Aeglin,3TMS,isomer #8	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C	4090.6	Semi standard non polar	33892256
Aeglin,3TMS,isomer #9	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	4125.0	Semi standard non polar	33892256
Aeglin,4TMS,isomer #1	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O)O[Si](C)(C)C	3972.3	Semi standard non polar	33892256
Aeglin,4TMS,isomer #10	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	4037.9	Semi standard non polar	33892256
Aeglin,4TMS,isomer #11	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O	3995.3	Semi standard non polar	33892256
Aeglin,4TMS,isomer #12	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O[Si](C)(C)C	4005.4	Semi standard non polar	33892256
Aeglin,4TMS,isomer #13	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4024.5	Semi standard non polar	33892256
Aeglin,4TMS,isomer #14	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4005.8	Semi standard non polar	33892256
Aeglin,4TMS,isomer #15	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	4027.8	Semi standard non polar	33892256
Aeglin,4TMS,isomer #2	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C	4002.0	Semi standard non polar	33892256
Aeglin,4TMS,isomer #3	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	4051.1	Semi standard non polar	33892256
Aeglin,4TMS,isomer #4	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C	3974.7	Semi standard non polar	33892256
Aeglin,4TMS,isomer #5	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	4018.6	Semi standard non polar	33892256
Aeglin,4TMS,isomer #6	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	4033.1	Semi standard non polar	33892256
Aeglin,4TMS,isomer #7	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C	4004.8	Semi standard non polar	33892256
Aeglin,4TMS,isomer #8	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	4026.7	Semi standard non polar	33892256
Aeglin,4TMS,isomer #9	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	4052.4	Semi standard non polar	33892256
Aeglin,5TMS,isomer #1	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O)O[Si](C)(C)C	3905.7	Semi standard non polar	33892256
Aeglin,5TMS,isomer #2	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	3947.2	Semi standard non polar	33892256
Aeglin,5TMS,isomer #3	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	3958.7	Semi standard non polar	33892256
Aeglin,5TMS,isomer #4	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	3940.7	Semi standard non polar	33892256
Aeglin,5TMS,isomer #5	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)O[Si](C)(C)C	3939.8	Semi standard non polar	33892256
Aeglin,5TMS,isomer #6	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C	3952.5	Semi standard non polar	33892256
Aeglin,1TBDMS,isomer #1	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4585.5	Semi standard non polar	33892256
Aeglin,1TBDMS,isomer #2	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(C)(C)O	4537.0	Semi standard non polar	33892256
Aeglin,1TBDMS,isomer #3	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)(C)O	4553.7	Semi standard non polar	33892256
Aeglin,1TBDMS,isomer #4	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O	4524.1	Semi standard non polar	33892256
Aeglin,1TBDMS,isomer #5	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O	4530.9	Semi standard non polar	33892256
Aeglin,1TBDMS,isomer #6	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O[Si](C)(C)C(C)(C)C	4634.2	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #1	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4669.6	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #10	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O	4610.7	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #11	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O	4615.5	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #12	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)(C)O[Si](C)(C)C(C)(C)C	4726.3	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #13	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O	4619.4	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #14	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O[Si](C)(C)C(C)(C)C	4690.6	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #15	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4703.0	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #2	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4681.9	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #3	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4655.1	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #4	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4653.2	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #5	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4772.3	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #6	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)(C)O	4630.7	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #7	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O	4612.7	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #8	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O	4609.5	Semi standard non polar	33892256
Aeglin,2TBDMS,isomer #9	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(C)(C)O[Si](C)(C)C(C)(C)C	4716.3	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #1	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4732.3	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #10	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4795.8	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #11	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(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)C(C)(C)O	4689.8	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #12	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(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)C(C)(C)O	4683.8	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #13	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)(C)O[Si](C)(C)C(C)(C)C	4772.6	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #14	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(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)C(C)(C)O	4677.3	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #15	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O[Si](C)(C)C(C)(C)C	4753.6	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #16	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4747.9	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #17	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(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)C(C)(C)O	4684.1	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #18	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O[Si](C)(C)C(C)(C)C	4748.9	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #19	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4750.7	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #2	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4722.0	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #20	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C	4754.6	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #3	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4706.9	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #4	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4809.7	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #5	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4722.3	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #6	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4723.8	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #7	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4823.4	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #8	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O)O[Si](C)(C)C(C)(C)C	4726.9	Semi standard non polar	33892256
Aeglin,3TBDMS,isomer #9	C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C(CC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4801.7	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 - Aeglin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9330700000-e2ad38a3a524cbf29b87	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aeglin GC-MS (2 TMS) - 70eV, Positive	splash10-0a4r-9321025000-4d58919057bde2dc1682	2017-10-06	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 - Aeglin 10V, Positive-QTOF	splash10-01pp-0139620000-33eace8ce653ececc431	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aeglin 20V, Positive-QTOF	splash10-001j-0639100000-4ebcfe7b38d1a92d1d12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aeglin 40V, Positive-QTOF	splash10-001s-3945000000-9bf8d3fda6fc2217a886	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aeglin 10V, Negative-QTOF	splash10-0bt9-0936560000-8ed8f51479fb7e292c3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aeglin 20V, Negative-QTOF	splash10-03di-1935100000-7605fab9f8ce5916f68a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aeglin 40V, Negative-QTOF	splash10-03di-2903000000-97d899bc0d9fa7c48b97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aeglin 10V, Negative-QTOF	splash10-0a4i-0223290000-652f93a292d5c37f74a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aeglin 20V, Negative-QTOF	splash10-0bt9-6942610000-a42a29f7576d9012493f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aeglin 40V, Negative-QTOF	splash10-01q9-1911000000-854a4c6094dcb7af84ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aeglin 10V, Positive-QTOF	splash10-03di-0229740000-d45770adb54914732333	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aeglin 20V, Positive-QTOF	splash10-03di-0719110000-08ceb2922cc1af5ffbe4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aeglin 40V, Positive-QTOF	splash10-03di-2910100000-e6a21a58fa70f08a0f2a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB021360

KNApSAcK ID

C00054287

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

131753136

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1892211

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 Aeglin (HMDB0041415)

MOL for HMDB0041415 (Aeglin)

3D MOL for HMDB0041415 (Aeglin)

3D SDF for HMDB0041415 (Aeglin)

3D-SDF for HMDB0041415 (Aeglin)

PDB for HMDB0041415 (Aeglin)

3D PDB for HMDB0041415 (Aeglin)

SMILES for HMDB0041415 (Aeglin)

INCHI for HMDB0041415 (Aeglin)

Structure for HMDB0041415 (Aeglin)

3D Structure for HMDB0041415 (Aeglin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra