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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:22:56 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040797

Secondary Accession Numbers

HMDB40797

Metabolite Identification

Common Name

Methyl helianthenoate F glucoside

Description

Methyl helianthenoate F 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 Methyl helianthenoate F glucoside.

Structure

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

HMDB0040797
     RDKit          3D
Methyl helianthenoate F glucoside
 47 47  0  0  0  0  0  0  0  0999 V2000
    7.2175   -4.0956    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874   -2.9727    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -2.9768   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -4.0009   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -1.8418   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -0.6880   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.3760   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    1.2655   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.3174   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    3.2048   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    4.2527   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    4.1987   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    3.0422   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    2.3440   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    1.2618   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    1.3247    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961    0.3132    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    0.5902    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    0.7914    2.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -1.0542    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -1.7551   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.1364    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -2.3443   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.0292   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.2742   -1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203   -3.8082    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872   -4.6867   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341   -4.7648    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -2.1921   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -1.4864   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470   -0.3701   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -0.9912    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    5.1181   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    5.0043   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    3.3628    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    2.3342   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.2327    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6107    0.2733    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990    1.4700    2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -0.2774    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    0.3889    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -1.6558    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -1.1665   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -1.0419    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -2.4950   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.0110   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.3644   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END

  Mrv0541 05061312082D          

 25 25  0  0  0  0            999 V2000
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  3  0  0  0  0
  5  3  3  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  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 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 13  1  0  0  0  0
 24 10  1  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040797

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC#CC#C\C=C/COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O8/c1-23-13(19)9-7-5-3-2-4-6-8-10-24-17-16(22)15(21)14(20)12(11-18)25-17/h6,8,12,14-18,20-22H,7,9-11H2,1H3/b8-6-

> <INCHI_KEY>
KMCLOJYUKASTFN-VURMDHGXSA-N

> <FORMULA>
C17H22O8

> <MOLECULAR_WEIGHT>
354.3518

> <EXACT_MASS>
354.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.37823277817115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (8Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-8-en-4,6-diynoate

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-0.5090502860000005

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200075234501686

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210523332105879

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835511442413

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
88.2741

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (8Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-8-en-4,6-diynoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040797
     RDKit          3D
Methyl helianthenoate F glucoside
 47 47  0  0  0  0  0  0  0  0999 V2000
    7.2175   -4.0956    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874   -2.9727    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -2.9768   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -4.0009   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -1.8418   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -0.6880   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.3760   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    1.2655   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.3174   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    3.2048   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    4.2527   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    4.1987   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    3.0422   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    2.3440   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    1.2618   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    1.3247    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961    0.3132    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    0.5902    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    0.7914    2.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -1.0542    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -1.7551   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.1364    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -2.3443   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.0292   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.2742   -1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203   -3.8082    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872   -4.6867   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341   -4.7648    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -2.1921   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -1.4864   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470   -0.3701   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -0.9912    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    5.1181   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    5.0043   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    3.3628    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    2.3342   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.2327    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6107    0.2733    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990    1.4700    2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -0.2774    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    0.3889    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -1.6558    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -1.1665   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -1.0419    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -2.4950   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.0110   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.3644   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  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      16.004   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.671   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   13                                                       
CONECT   10    8   24                                                       
CONECT   11   12   18                                                       
CONECT   12   11   14   25                                                  
CONECT   13    9   19   23                                                  
CONECT   14   12   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   24   25                                                  
CONECT   18   11                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23    1   13                                                       
CONECT   24   10   17                                                       
CONECT   25   12   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0040797
HETATM    1  C1  UNL     1       7.218  -4.096   0.507  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.387  -2.973   0.294  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.444  -2.977  -0.717  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.347  -4.001  -1.434  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.536  -1.842  -1.007  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.789  -0.688  -0.045  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.856   0.376  -0.404  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.089   1.266  -0.682  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.182   2.317  -0.987  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.401   3.205  -1.232  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.449   4.253  -1.538  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.798   4.199  -1.100  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.228   3.042  -0.280  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.274   2.344  -0.878  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.686   1.262  -0.125  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.017   1.325   0.180  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.496   0.313   0.957  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.403   0.590   2.441  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.080   0.791   2.829  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.982  -1.054   0.680  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.849  -1.755  -0.187  1.00  0.00           O  
HETATM   22  C16 UNL     1      -2.583  -1.136   0.174  1.00  0.00           C  
HETATM   23  O7  UNL     1      -2.410  -2.344  -0.517  1.00  0.00           O  
HETATM   24  C17 UNL     1      -2.416  -0.029  -0.868  1.00  0.00           C  
HETATM   25  O8  UNL     1      -3.367  -0.274  -1.857  1.00  0.00           O  
HETATM   26  H1  UNL     1       8.220  -3.808   0.886  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.387  -4.687  -0.418  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.734  -4.765   1.270  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.498  -2.192  -0.953  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.743  -1.486  -2.033  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.847  -0.370  -0.160  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.647  -0.991   1.003  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.731   5.118  -2.138  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.515   5.004  -1.340  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.555   3.363   0.729  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.381   2.334  -0.204  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.056   1.233   0.785  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.611   0.273   0.752  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.999   1.470   2.744  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.772  -0.277   3.025  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.894   0.389   3.724  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.016  -1.656   1.636  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.638  -1.167  -0.361  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.815  -1.042   0.951  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.155  -2.495  -1.148  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.389  -0.011  -1.259  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.121   0.364  -1.693  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   10   10
CONECT   10   11
CONECT   11   12   12   33
CONECT   12   13   34
CONECT   13   14   35   36
CONECT   14   15
CONECT   15   16   24   37
CONECT   16   17
CONECT   17   18   20   38
CONECT   18   19   39   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   24   44
CONECT   23   45
CONECT   24   25   46
CONECT   25   47
END

HMDB0040797
     RDKit          3D
Methyl helianthenoate F glucoside
 47 47  0  0  0  0  0  0  0  0999 V2000
    7.2175   -4.0956    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874   -2.9727    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436   -2.9768   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474   -4.0009   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   -1.8418   -1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -0.6880   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.3760   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    1.2655   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    2.3174   -0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    3.2048   -1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    4.2527   -1.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7983    4.1987   -1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    3.0422   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    2.3440   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    1.2618   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170    1.3247    0.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961    0.3132    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    0.5902    2.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0801    0.7914    2.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9820   -1.0542    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -1.7551   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.1364    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -2.3443   -0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.0292   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670   -0.2742   -1.8575 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203   -3.8082    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872   -4.6867   -0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341   -4.7648    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981   -2.1921   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -1.4864   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8470   -0.3701   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -0.9912    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    5.1181   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146    5.0043   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552    3.3628    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813    2.3342   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.2327    0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6107    0.2733    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9990    1.4700    2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719   -0.2774    3.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    0.3889    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -1.6558    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -1.1665   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -1.0419    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552   -2.4950   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.0110   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    0.3644   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl helianthenoic acid F glucoside	Generator
Methyl (8Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-8-en-4,6-diynoic acid	Generator

Chemical Formula

C₁₇H₂₂O₈

Average Molecular Weight

354.3518

Monoisotopic Molecular Weight

354.13146768

IUPAC Name

methyl (8Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-8-en-4,6-diynoate

Traditional Name

methyl (8Z)-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}dec-8-en-4,6-diynoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC#CC#C\C=C/COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C17H22O8/c1-23-13(19)9-7-5-3-2-4-6-8-10-24-17-16(22)15(21)14(20)12(11-18)25-17/h6,8,12,14-18,20-22H,7,9-11H2,1H3/b8-6-

InChI Key

KMCLOJYUKASTFN-VURMDHGXSA-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
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Sugar acid
Fatty acid methyl ester
Oxane
Monosaccharide
Methyl ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040797)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040797)

Source

Endogenous

Endogenous (HMDB: HMDB0040797)

Plant

Plant (HMDB: HMDB0040797)

Animal

Animal (HMDB: HMDB0040797)

Exogenous

Food

Food (HMDB: HMDB0040797)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0040797)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040797)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040797)

Lipid metabolism pathway (HMDB: HMDB0040797)

Biochemical process

Lipid transport (HMDB: HMDB0040797)

Role

Biological role

Energy source (HMDB: HMDB0040797)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040797)

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	0.2 g/L	ALOGPS
logP	0.49	ALOGPS
logP	-0.51	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	88.27 m³·mol⁻¹	ChemAxon
Polarizability	36.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.527	31661259
DarkChem	[M-H]-	182.858	31661259
DeepCCS	[M+H]+	177.276	30932474
DeepCCS	[M-H]-	174.918	30932474
DeepCCS	[M-2H]-	208.692	30932474
DeepCCS	[M+Na]+	183.918	30932474
AllCCS	[M+H]+	183.7	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	182.1	32859911
AllCCS	[M+Na-2H]-	182.7	32859911
AllCCS	[M+HCOO]-	183.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl helianthenoate F glucoside	COC(=O)CCC#CC#C\C=C/COC1OC(CO)C(O)C(O)C1O	4700.0	Standard polar	33892256
Methyl helianthenoate F glucoside	COC(=O)CCC#CC#C\C=C/COC1OC(CO)C(O)C(O)C1O	2884.3	Standard non polar	33892256
Methyl helianthenoate F glucoside	COC(=O)CCC#CC#C\C=C/COC1OC(CO)C(O)C(O)C1O	3076.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl helianthenoate F glucoside,1TMS,isomer #1	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3033.8	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,1TMS,isomer #2	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3020.7	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,1TMS,isomer #3	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3007.7	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,1TMS,isomer #4	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3022.4	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TMS,isomer #1	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3054.7	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TMS,isomer #2	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3045.8	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TMS,isomer #3	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3047.2	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TMS,isomer #4	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3027.7	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TMS,isomer #5	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3040.4	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TMS,isomer #6	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3042.0	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,3TMS,isomer #1	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3089.4	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,3TMS,isomer #2	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3102.6	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,3TMS,isomer #3	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3090.0	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,3TMS,isomer #4	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3085.0	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,4TMS,isomer #1	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3109.2	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,1TBDMS,isomer #1	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3266.7	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,1TBDMS,isomer #2	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3265.3	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,1TBDMS,isomer #3	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3240.3	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,1TBDMS,isomer #4	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3255.1	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TBDMS,isomer #1	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3495.8	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TBDMS,isomer #2	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3482.0	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TBDMS,isomer #3	COC(=O)CCC#CC#C/C=C\COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3490.2	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TBDMS,isomer #4	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3482.0	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TBDMS,isomer #5	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3491.8	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,2TBDMS,isomer #6	COC(=O)CCC#CC#C/C=C\COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3494.6	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,3TBDMS,isomer #1	COC(=O)CCC#CC#C/C=C\COC1OC(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	3719.4	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,3TBDMS,isomer #2	COC(=O)CCC#CC#C/C=C\COC1OC(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	3736.3	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,3TBDMS,isomer #3	COC(=O)CCC#CC#C/C=C\COC1OC(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	3721.9	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,3TBDMS,isomer #4	COC(=O)CCC#CC#C/C=C\COC1OC(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	3709.2	Semi standard non polar	33892256
Methyl helianthenoate F glucoside,4TBDMS,isomer #1	COC(=O)CCC#CC#C/C=C\COC1OC(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	3940.9	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 - Methyl helianthenoate F glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-6955000000-ea99596cc93e5113efe5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl helianthenoate F glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-004i-2311239000-a2bb99c5364ec7e6f144	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl helianthenoate F 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 - Methyl helianthenoate F glucoside 10V, Positive-QTOF	splash10-0abi-0309000000-1ef915e633db3fed1f5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl helianthenoate F glucoside 20V, Positive-QTOF	splash10-01tc-1901000000-84f6fb9106b59c927743	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl helianthenoate F glucoside 40V, Positive-QTOF	splash10-00mo-9720000000-943b61f266fbab574567	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl helianthenoate F glucoside 10V, Negative-QTOF	splash10-0udi-1519000000-2084f289120d05b1c2d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl helianthenoate F glucoside 20V, Negative-QTOF	splash10-03mu-4913000000-9cbd4540c4230d35b76b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl helianthenoate F glucoside 40V, Negative-QTOF	splash10-052f-9510000000-a22d108293e63f09ad35	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl helianthenoate F glucoside 10V, Positive-QTOF	splash10-1093-0902000000-a9eb8d60b49032a72709	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl helianthenoate F glucoside 20V, Positive-QTOF	splash10-0gbi-3900000000-c9a177d71559fb8543cb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl helianthenoate F glucoside 40V, Positive-QTOF	splash10-0uy0-2900000000-4441b33a5ee3d0606e11	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl helianthenoate F glucoside 10V, Negative-QTOF	splash10-0uk9-0219000000-722b9321d6f05ddf6d31	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl helianthenoate F glucoside 20V, Negative-QTOF	splash10-0bt9-3923000000-16e68eab128b8cd1523e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl helianthenoate F glucoside 40V, Negative-QTOF	splash10-053r-3900000000-e5121341c99446a9658f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB020613

KNApSAcK ID

Not Available

Chemspider ID

74886487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752941

PDB ID

Not Available

ChEBI ID

168120

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 Methyl helianthenoate F glucoside (HMDB0040797)

MOL for HMDB0040797 (Methyl helianthenoate F glucoside)

3D MOL for HMDB0040797 (Methyl helianthenoate F glucoside)

3D SDF for HMDB0040797 (Methyl helianthenoate F glucoside)

3D-SDF for HMDB0040797 (Methyl helianthenoate F glucoside)

PDB for HMDB0040797 (Methyl helianthenoate F glucoside)

3D PDB for HMDB0040797 (Methyl helianthenoate F glucoside)

SMILES for HMDB0040797 (Methyl helianthenoate F glucoside)

INCHI for HMDB0040797 (Methyl helianthenoate F glucoside)

Structure for HMDB0040797 (Methyl helianthenoate F glucoside)

3D Structure for HMDB0040797 (Methyl helianthenoate F glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra