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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:14:13 UTC

Update Date

2022-03-07 02:57:04 UTC

HMDB ID

HMDB0041546

Secondary Accession Numbers

HMDB41546

Metabolite Identification

Common Name

Foeniculoside VII

Description

Foeniculoside VII belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Foeniculoside VII.

Structure

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

HMDB0041546
     RDKit          3D
Foeniculoside VII
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.9136   -0.2894    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.1574    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    0.5986    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    0.8830    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.1883   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    0.3867   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -0.0230    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -0.9819   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.4397   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -1.5603   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -2.1305   -2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    0.0624    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -0.9481    0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    0.5744    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    1.4732    2.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    1.1714    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    2.0028    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -1.2990    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -1.5264    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -2.2454    1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.6346   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -0.2550   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.0610   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.5989   -0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -1.1853    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766    0.5906    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -0.3720    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    1.5092    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -0.0366    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    1.9837    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.4303    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -0.4693    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.3291   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -2.3926   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353   -1.2270   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -1.9533   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    0.9081    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -0.5732    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -0.2966    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    2.1530    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.7120   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.7871    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -1.4978    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -1.9459   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -2.0286   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -3.0848    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -0.9976   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.3467   -3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.7619   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    2.1502   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    2.7500   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.3933   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 19  2  1  0
 24  2  1  0
 16  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END

  Mrv0541 05061312452D          

 24 26  0  0  0  0            999 V2000
   -1.8081    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    0.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822    1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    3.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -0.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    2.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070    1.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743    1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3271   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753   -0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -2.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -3.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -1.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041546

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2(C)CCC1(CC2O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-14(2)16(5-4-15(3,24-14)9(18)6-16)23-13-12(21)11(20)10(19)8(7-17)22-13/h8-13,17-21H,4-7H2,1-3H3

> <INCHI_KEY>
IQQCVQGVRVNZLT-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.12293926701322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.6514596873333334

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.13003139822236

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.201288924527029

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836866824664

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
81.0432

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041546
     RDKit          3D
Foeniculoside VII
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.9136   -0.2894    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.1574    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    0.5986    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    0.8830    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.1883   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    0.3867   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -0.0230    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -0.9819   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.4397   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -1.5603   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -2.1305   -2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    0.0624    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -0.9481    0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    0.5744    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    1.4732    2.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    1.1714    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    2.0028    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -1.2990    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -1.5264    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -2.2454    1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.6346   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -0.2550   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.0610   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.5989   -0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -1.1853    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766    0.5906    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -0.3720    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    1.5092    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -0.0366    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    1.9837    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.4303    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -0.4693    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.3291   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -2.3926   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353   -1.2270   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -1.9533   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    0.9081    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -0.5732    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -0.2966    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    2.1530    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.7120   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.7871    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -1.4978    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -1.9459   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -2.0286   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -3.0848    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -0.9976   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.3467   -3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.7619   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    2.1502   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    2.7500   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.3933   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 19  2  1  0
 24  2  1  0
 16  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -3.375   3.527   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.375   1.987   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.043   1.217   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.713   1.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.713   3.527   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.043   4.294   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.043   5.834   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.043  -0.323   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.621   4.297   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.813   2.959   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.709   2.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.325   3.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.264   0.911   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.611  -1.196   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.624  -2.736   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.701  -3.519   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.040  -2.736   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.040  -1.196   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.701  -0.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.696  -5.059   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.028  -5.834   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.375  -3.503   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.375  -0.429   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.693   1.127   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   11                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    1    5    7   10                                             
CONECT    7    6                                                            
CONECT    8    3   14                                                       
CONECT    9    5                                                            
CONECT   10    6   11                                                       
CONECT   11    3   10   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   23                                                  
CONECT   19   14   18   24                                                  
CONECT   20   16   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0041546
HETATM    1  C1  UNL     1      -4.914  -0.289   0.533  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.448  -0.157   0.280  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.844   0.599   1.458  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.374   0.883   1.195  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.985   0.188  -0.074  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.303   0.387  -0.471  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.276  -0.023   0.407  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.127  -0.982  -0.146  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.284  -0.440  -0.664  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.039  -1.560  -1.356  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.302  -2.131  -2.384  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.215   0.062   0.447  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.071  -0.948   0.866  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.333   0.574   1.543  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.931   1.473   2.384  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.102   1.171   0.847  1.00  0.00           C  
HETATM   17  O6  UNL     1       1.414   2.003   1.715  1.00  0.00           O  
HETATM   18  C12 UNL     1      -1.289  -1.299   0.149  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.769  -1.526   0.157  1.00  0.00           C  
HETATM   20  O7  UNL     1      -3.174  -2.245   1.305  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.891   0.635  -1.218  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.716  -0.255  -2.416  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.585   2.061  -1.625  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.231   0.599  -0.845  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.304  -1.185   0.006  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.477   0.591   0.154  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.176  -0.372   1.616  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.435   1.509   1.593  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.003  -0.037   2.344  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.277   1.984   1.145  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.818   0.430   2.043  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.878  -0.469   1.341  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.090   0.329  -1.418  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.255  -2.393  -0.628  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.035  -1.227  -1.725  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.706  -1.953  -3.273  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.800   0.908   0.050  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.899  -0.573   1.257  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.965  -0.297   2.150  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.241   2.153   2.666  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.407   1.712  -0.083  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.120   2.787   1.188  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.930  -1.498   1.202  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.723  -1.946  -0.516  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.162  -2.029  -0.726  1.00  0.00           H  
HETATM   46  H22 UNL     1      -3.630  -3.085   1.052  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.919  -0.998  -2.312  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.451   0.347  -3.335  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.683  -0.762  -2.707  1.00  0.00           H  
HETATM   50  H26 UNL     1      -0.595   2.150  -2.130  1.00  0.00           H  
HETATM   51  H27 UNL     1      -1.564   2.750  -0.758  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.425   2.393  -2.281  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   19   24
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   18   21
CONECT    6    7
CONECT    7    8   16   32
CONECT    8    9
CONECT    9   10   12   33
CONECT   10   11   34   35
CONECT   11   36
CONECT   12   13   14   37
CONECT   13   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   41
CONECT   17   42
CONECT   18   19   43   44
CONECT   19   20   45
CONECT   20   46
CONECT   21   22   23   24
CONECT   22   47   48   49
CONECT   23   50   51   52
END

HMDB0041546
     RDKit          3D
Foeniculoside VII
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.9136   -0.2894    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479   -0.1574    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    0.5986    1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    0.8830    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.1883   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    0.3867   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -0.0230    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -0.9819   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2836   -0.4397   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -1.5603   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017   -2.1305   -2.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    0.0624    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -0.9481    0.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    0.5744    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314    1.4732    2.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    1.1714    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135    2.0028    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893   -1.2990    0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -1.5264    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1736   -2.2454    1.3049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911    0.6346   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -0.2550   -2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.0610   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.5989   -0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -1.1853    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766    0.5906    0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -0.3720    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    1.5092    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -0.0366    2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    1.9837    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.4303    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -0.4693    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.3291   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2555   -2.3926   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353   -1.2270   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059   -1.9533   -3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996    0.9081    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -0.5732    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -0.2966    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    2.1530    2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074    1.7120   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.7871    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -1.4978    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -1.9459   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -2.0286   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -3.0848    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188   -0.9976   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.3467   -3.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.7619   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    2.1502   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636    2.7500   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.3933   -2.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 19  2  1  0
 24  2  1  0
 16  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₈

Average Molecular Weight

348.3887

Monoisotopic Molecular Weight

348.178417872

IUPAC Name

2-({6-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({6-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

174285-77-9

SMILES

CC1(C)OC2(C)CCC1(CC2O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H28O8/c1-14(2)16(5-4-15(3,24-14)9(18)6-16)23-13-12(21)11(20)10(19)8(7-17)22-13/h8-13,17-21H,4-7H2,1-3H3

InChI Key

IQQCVQGVRVNZLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Bicyclic monoterpenoid
P-menthane monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041546)

Source

Endogenous

Endogenous (HMDB: HMDB0041546)

Plant

Plant (HMDB: HMDB0041546)

Animal

Animal (HMDB: HMDB0041546)

Exogenous

Food

Food (HMDB: HMDB0041546)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0041546)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041546)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041546)

Lipid metabolism pathway (HMDB: HMDB0041546)

Cellular process

Cell signaling (HMDB: HMDB0041546)

Biochemical process

Lipid transport (HMDB: HMDB0041546)

Role

Biological role

Energy source (HMDB: HMDB0041546)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041546)

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	209500 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	33.6 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	81.04 m³·mol⁻¹	ChemAxon
Polarizability	35.12 Å³	ChemAxon
Number of Rings	3	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]+	179.294	31661259
DarkChem	[M-H]-	175.163	31661259
DeepCCS	[M+H]+	179.396	30932474
DeepCCS	[M-H]-	177.038	30932474
DeepCCS	[M-2H]-	210.893	30932474
DeepCCS	[M+Na]+	186.169	30932474
AllCCS	[M+H]+	183.7	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.3	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	182.9	32859911
AllCCS	[M+Na-2H]-	183.2	32859911
AllCCS	[M+HCOO]-	183.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Foeniculoside VII	CC1(C)OC2(C)CCC1(CC2O)OC1OC(CO)C(O)C(O)C1O	2675.7	Standard polar	33892256
Foeniculoside VII	CC1(C)OC2(C)CCC1(CC2O)OC1OC(CO)C(O)C(O)C1O	2713.7	Standard non polar	33892256
Foeniculoside VII	CC1(C)OC2(C)CCC1(CC2O)OC1OC(CO)C(O)C(O)C1O	2748.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Foeniculoside VII,1TMS,isomer #1	CC12CCC(OC3OC(CO)C(O)C(O)C3O)(CC1O[Si](C)(C)C)C(C)(C)O2	2723.4	Semi standard non polar	33892256
Foeniculoside VII,1TMS,isomer #2	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)(CC1O)C(C)(C)O2	2732.3	Semi standard non polar	33892256
Foeniculoside VII,1TMS,isomer #3	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)(CC1O)C(C)(C)O2	2718.3	Semi standard non polar	33892256
Foeniculoside VII,1TMS,isomer #4	CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)(CC1O)C(C)(C)O2	2702.8	Semi standard non polar	33892256
Foeniculoside VII,1TMS,isomer #5	CC12CCC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)(CC1O)C(C)(C)O2	2685.6	Semi standard non polar	33892256
Foeniculoside VII,2TMS,isomer #1	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)(CC1O[Si](C)(C)C)C(C)(C)O2	2679.9	Semi standard non polar	33892256
Foeniculoside VII,2TMS,isomer #10	CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1O)C(C)(C)O2	2666.6	Semi standard non polar	33892256
Foeniculoside VII,2TMS,isomer #2	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)(CC1O[Si](C)(C)C)C(C)(C)O2	2673.2	Semi standard non polar	33892256
Foeniculoside VII,2TMS,isomer #3	CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)(CC1O[Si](C)(C)C)C(C)(C)O2	2665.6	Semi standard non polar	33892256
Foeniculoside VII,2TMS,isomer #4	CC12CCC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)(CC1O[Si](C)(C)C)C(C)(C)O2	2648.8	Semi standard non polar	33892256
Foeniculoside VII,2TMS,isomer #5	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)(CC1O)C(C)(C)O2	2671.8	Semi standard non polar	33892256
Foeniculoside VII,2TMS,isomer #6	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)(CC1O)C(C)(C)O2	2672.6	Semi standard non polar	33892256
Foeniculoside VII,2TMS,isomer #7	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)(CC1O)C(C)(C)O2	2647.5	Semi standard non polar	33892256
Foeniculoside VII,2TMS,isomer #8	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)(CC1O)C(C)(C)O2	2663.3	Semi standard non polar	33892256
Foeniculoside VII,2TMS,isomer #9	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)(CC1O)C(C)(C)O2	2652.4	Semi standard non polar	33892256
Foeniculoside VII,3TMS,isomer #1	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)(CC1O[Si](C)(C)C)C(C)(C)O2	2645.0	Semi standard non polar	33892256
Foeniculoside VII,3TMS,isomer #10	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1O)C(C)(C)O2	2623.6	Semi standard non polar	33892256
Foeniculoside VII,3TMS,isomer #2	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)(CC1O[Si](C)(C)C)C(C)(C)O2	2633.2	Semi standard non polar	33892256
Foeniculoside VII,3TMS,isomer #3	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)(CC1O[Si](C)(C)C)C(C)(C)O2	2624.8	Semi standard non polar	33892256
Foeniculoside VII,3TMS,isomer #4	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)(CC1O[Si](C)(C)C)C(C)(C)O2	2636.1	Semi standard non polar	33892256
Foeniculoside VII,3TMS,isomer #5	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)(CC1O[Si](C)(C)C)C(C)(C)O2	2644.3	Semi standard non polar	33892256
Foeniculoside VII,3TMS,isomer #6	CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1O[Si](C)(C)C)C(C)(C)O2	2632.9	Semi standard non polar	33892256
Foeniculoside VII,3TMS,isomer #7	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)(CC1O)C(C)(C)O2	2639.8	Semi standard non polar	33892256
Foeniculoside VII,3TMS,isomer #8	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)(CC1O)C(C)(C)O2	2621.8	Semi standard non polar	33892256
Foeniculoside VII,3TMS,isomer #9	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1O)C(C)(C)O2	2620.8	Semi standard non polar	33892256
Foeniculoside VII,4TMS,isomer #1	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)(CC1O[Si](C)(C)C)C(C)(C)O2	2590.8	Semi standard non polar	33892256
Foeniculoside VII,4TMS,isomer #2	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)(CC1O[Si](C)(C)C)C(C)(C)O2	2565.7	Semi standard non polar	33892256
Foeniculoside VII,4TMS,isomer #3	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1O[Si](C)(C)C)C(C)(C)O2	2568.9	Semi standard non polar	33892256
Foeniculoside VII,4TMS,isomer #4	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1O[Si](C)(C)C)C(C)(C)O2	2577.0	Semi standard non polar	33892256
Foeniculoside VII,4TMS,isomer #5	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1O)C(C)(C)O2	2568.1	Semi standard non polar	33892256
Foeniculoside VII,5TMS,isomer #1	CC12CCC(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)(CC1O[Si](C)(C)C)C(C)(C)O2	2557.7	Semi standard non polar	33892256
Foeniculoside VII,1TBDMS,isomer #1	CC12CCC(OC3OC(CO)C(O)C(O)C3O)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	2960.4	Semi standard non polar	33892256
Foeniculoside VII,1TBDMS,isomer #2	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)(CC1O)C(C)(C)O2	2960.1	Semi standard non polar	33892256
Foeniculoside VII,1TBDMS,isomer #3	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)(CC1O)C(C)(C)O2	2964.8	Semi standard non polar	33892256
Foeniculoside VII,1TBDMS,isomer #4	CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1O)C(C)(C)O2	2960.1	Semi standard non polar	33892256
Foeniculoside VII,1TBDMS,isomer #5	CC12CCC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1O)C(C)(C)O2	2942.3	Semi standard non polar	33892256
Foeniculoside VII,2TBDMS,isomer #1	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3136.5	Semi standard non polar	33892256
Foeniculoside VII,2TBDMS,isomer #10	CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)(CC1O)C(C)(C)O2	3153.4	Semi standard non polar	33892256
Foeniculoside VII,2TBDMS,isomer #2	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3158.5	Semi standard non polar	33892256
Foeniculoside VII,2TBDMS,isomer #3	CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3158.7	Semi standard non polar	33892256
Foeniculoside VII,2TBDMS,isomer #4	CC12CCC(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3132.0	Semi standard non polar	33892256
Foeniculoside VII,2TBDMS,isomer #5	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)(CC1O)C(C)(C)O2	3145.1	Semi standard non polar	33892256
Foeniculoside VII,2TBDMS,isomer #6	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1O)C(C)(C)O2	3155.2	Semi standard non polar	33892256
Foeniculoside VII,2TBDMS,isomer #7	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1O)C(C)(C)O2	3129.7	Semi standard non polar	33892256
Foeniculoside VII,2TBDMS,isomer #8	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1O)C(C)(C)O2	3149.9	Semi standard non polar	33892256
Foeniculoside VII,2TBDMS,isomer #9	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1O)C(C)(C)O2	3146.4	Semi standard non polar	33892256
Foeniculoside VII,3TBDMS,isomer #1	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3327.6	Semi standard non polar	33892256
Foeniculoside VII,3TBDMS,isomer #10	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)(CC1O)C(C)(C)O2	3340.5	Semi standard non polar	33892256
Foeniculoside VII,3TBDMS,isomer #2	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3333.2	Semi standard non polar	33892256
Foeniculoside VII,3TBDMS,isomer #3	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3311.2	Semi standard non polar	33892256
Foeniculoside VII,3TBDMS,isomer #4	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3348.2	Semi standard non polar	33892256
Foeniculoside VII,3TBDMS,isomer #5	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3347.1	Semi standard non polar	33892256
Foeniculoside VII,3TBDMS,isomer #6	CC12CCC(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3344.5	Semi standard non polar	33892256
Foeniculoside VII,3TBDMS,isomer #7	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1O)C(C)(C)O2	3349.5	Semi standard non polar	33892256
Foeniculoside VII,3TBDMS,isomer #8	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1O)C(C)(C)O2	3321.2	Semi standard non polar	33892256
Foeniculoside VII,3TBDMS,isomer #9	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)(CC1O)C(C)(C)O2	3332.2	Semi standard non polar	33892256
Foeniculoside VII,4TBDMS,isomer #1	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3502.4	Semi standard non polar	33892256
Foeniculoside VII,4TBDMS,isomer #2	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3480.7	Semi standard non polar	33892256
Foeniculoside VII,4TBDMS,isomer #3	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3486.3	Semi standard non polar	33892256
Foeniculoside VII,4TBDMS,isomer #4	CC12CCC(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)(CC1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3508.2	Semi standard non polar	33892256
Foeniculoside VII,4TBDMS,isomer #5	CC12CCC(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)(CC1O)C(C)(C)O2	3513.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside VII GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9236000000-f0646560f3f728e7d35f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside VII GC-MS (4 TMS) - 70eV, Positive	splash10-00di-5132149000-43cebce04bfd0cb9270c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside VII 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 - Foeniculoside VII 10V, Positive-QTOF	splash10-00ks-0906000000-30f6b681e1ca5b118e37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside VII 20V, Positive-QTOF	splash10-00kr-0900000000-544411fc14ee9bb44ea3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside VII 40V, Positive-QTOF	splash10-014r-1900000000-8a13ff6f7020f3998f27	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside VII 10V, Negative-QTOF	splash10-000b-0709000000-0fdf2ce515d47b2ad878	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside VII 20V, Negative-QTOF	splash10-000i-1901000000-3dfb5df57a6bd02345fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside VII 40V, Negative-QTOF	splash10-014u-2900000000-985bbce90cfb4ac149e0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside VII 10V, Positive-QTOF	splash10-000j-0904000000-69d7fddd0f95b51be33c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside VII 20V, Positive-QTOF	splash10-0gbi-0900000000-96b656dd614aa18b2d58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside VII 40V, Positive-QTOF	splash10-0002-3910000000-4ab5adb1145a15983825	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside VII 10V, Negative-QTOF	splash10-0002-0109000000-89384cc245903d9acf91	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside VII 20V, Negative-QTOF	splash10-0002-1409000000-5b9c1f71a194780c4522	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside VII 40V, Negative-QTOF	splash10-014i-1900000000-b746fda3d17b3e470612	2021-09-24	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

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

FDB021527

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73657191

PDB ID

Not Available

ChEBI ID

175436

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1893261

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 Foeniculoside VII (HMDB0041546)

MOL for HMDB0041546 (Foeniculoside VII)

3D MOL for HMDB0041546 (Foeniculoside VII)

3D SDF for HMDB0041546 (Foeniculoside VII)

3D-SDF for HMDB0041546 (Foeniculoside VII)

PDB for HMDB0041546 (Foeniculoside VII)

3D PDB for HMDB0041546 (Foeniculoside VII)

SMILES for HMDB0041546 (Foeniculoside VII)

INCHI for HMDB0041546 (Foeniculoside VII)

Structure for HMDB0041546 (Foeniculoside VII)

3D Structure for HMDB0041546 (Foeniculoside VII)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra