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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:48:21 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034874

Secondary Accession Numbers

HMDB34874

Metabolite Identification

Common Name

Foeniculoside V

Description

Foeniculoside V 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 V.

Structure

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

HMDB0034874
     RDKit          3D
Foeniculoside V
 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.5213   -2.1547    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -1.1702    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.7320   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -0.6353   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    0.5459   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266    1.5141   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    1.1352   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.0376   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    0.3798    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    0.3159    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -0.5838    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.5581    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.9296    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.0097    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    0.4568    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    0.0969   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    1.8241    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    2.6631   -0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    1.7208    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    2.2752    1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    0.0613    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -0.5260    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    1.1976    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.8612    1.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -2.3286    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -3.0743    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -1.7207    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -2.0039   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -2.6491   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -0.9898   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -0.2748   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    1.1509   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    1.6016   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.8957    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.2397   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.0141   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -0.4940    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -2.7467    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.9736   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252   -2.6975    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    0.5422    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.6823   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    2.2991    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    3.3405   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    2.2906   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    2.9281    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -1.5002    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    0.1808    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -0.5893    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    2.1114    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    0.8420    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    1.3673    2.0450 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  8  2  1  0
 19 10  1  0
 24  2  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
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 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 02241208292D          

 24 26  0  0  0  0            999 V2000
   -2.4959    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    1.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.4425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    0.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -1.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    1.8648    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
  9 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>
HMDB0034874

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2(C)CCC1(O)CC2OC1OC(CO)C(O)C(O)C1O

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

> <INCHI_KEY>
KTPRFNBCDRCCJW-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.693901449135446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.6514596873333334

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.070268965277481

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.192820090324267

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835547181327

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
81.0432

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034874
     RDKit          3D
Foeniculoside V
 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.5213   -2.1547    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -1.1702    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.7320   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -0.6353   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    0.5459   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266    1.5141   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    1.1352   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.0376   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    0.3798    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    0.3159    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -0.5838    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.5581    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.9296    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.0097    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    0.4568    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    0.0969   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    1.8241    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    2.6631   -0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    1.7208    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    2.2752    1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    0.0613    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -0.5260    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    1.1976    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.8612    1.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -2.3286    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -3.0743    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -1.7207    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -2.0039   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -2.6491   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -0.9898   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -0.2748   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    1.1509   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    1.6016   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.8957    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.2397   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.0141   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -0.4940    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -2.7467    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.9736   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252   -2.6975    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    0.5422    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.6823   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    2.2991    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    3.3405   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    2.2906   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    2.9281    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -1.5002    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    0.1808    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -0.5893    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    2.1114    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    0.8420    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    1.3673    2.0450 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  8  2  1  0
 19 10  1  0
 24  2  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
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.659   1.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.659  -0.382   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.327  -1.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.997  -0.382   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.997   1.158   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.327   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.327   3.465   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.327  -2.693   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.662   1.928   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.097   0.590   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.608   0.192   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.068   0.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.943  -0.578   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.673   1.158   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.660  -0.382   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.984  -1.165   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.324  -0.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.324   1.158   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.984   1.941   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.979  -2.706   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.311  -3.481   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.659  -1.150   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.659   1.925   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.977   3.481   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                                                            
CONECT    9    5   14                                                       
CONECT   10    6   11                                                       
CONECT   11    3   10   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   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    HMDB0034874
HETATM    1  C1  UNL     1      -0.521  -2.155   0.772  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.477  -1.170   0.158  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.171  -1.732  -1.061  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.056  -0.635  -1.610  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.041   0.546  -0.677  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.927   1.514  -1.126  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.650   1.135  -0.648  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.684   0.038  -0.278  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.182   0.380   0.723  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.526   0.316   0.366  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.243  -0.584   1.112  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.590  -0.558   0.967  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.017  -1.930   0.415  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.373  -2.010   0.230  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.141   0.457   0.031  1.00  0.00           C  
HETATM   16  O5  UNL     1       4.003   0.097  -1.313  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.527   1.824   0.195  1.00  0.00           C  
HETATM   18  O6  UNL     1       3.822   2.663  -0.864  1.00  0.00           O  
HETATM   19  C13 UNL     1       2.062   1.721   0.408  1.00  0.00           C  
HETATM   20  O7  UNL     1       1.656   2.275   1.627  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.362   0.061   0.711  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.775  -0.526   0.698  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.382   1.198   1.716  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.434  -0.861   1.114  1.00  0.00           O  
HETATM   25  H1  UNL     1       0.353  -2.329   0.147  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.084  -3.074   1.027  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.179  -1.721   1.734  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.362  -2.004  -1.787  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.751  -2.649  -0.836  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.071  -0.990  -1.842  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.618  -0.275  -2.585  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.694   1.151  -1.605  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.388   1.602  -1.620  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.634   1.896   0.177  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.150  -0.240  -1.216  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.557  -0.014  -0.694  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.115  -0.494   1.963  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.614  -2.747   1.018  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.534  -1.974  -0.603  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.825  -2.698   0.773  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.241   0.542   0.216  1.00  0.00           H  
HETATM   42  H18 UNL     1       4.655   0.682  -1.812  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.969   2.299   1.117  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.079   3.341  -0.906  1.00  0.00           H  
HETATM   45  H21 UNL     1       1.543   2.291  -0.390  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.311   2.928   1.942  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.772  -1.500   0.155  1.00  0.00           H  
HETATM   48  H24 UNL     1      -5.393   0.181   0.103  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.191  -0.589   1.707  1.00  0.00           H  
HETATM   50  H26 UNL     1      -3.853   2.111   1.293  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.974   0.842   2.591  1.00  0.00           H  
HETATM   52  H28 UNL     1      -2.343   1.367   2.045  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    8   24
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6    7   21
CONECT    6   32
CONECT    7    8   33   34
CONECT    8    9   35
CONECT    9   10
CONECT   10   11   19   36
CONECT   11   12
CONECT   12   13   15   37
CONECT   13   14   38   39
CONECT   14   40
CONECT   15   16   17   41
CONECT   16   42
CONECT   17   18   19   43
CONECT   18   44
CONECT   19   20   45
CONECT   20   46
CONECT   21   22   23   24
CONECT   22   47   48   49
CONECT   23   50   51   52
END

HMDB0034874
     RDKit          3D
Foeniculoside V
 52 54  0  0  0  0  0  0  0  0999 V2000
   -0.5213   -2.1547    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -1.1702    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.7320   -1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -0.6353   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0415    0.5459   -0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9266    1.5141   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495    1.1352   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.0376   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    0.3798    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5262    0.3159    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -0.5838    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.5581    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165   -1.9296    0.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733   -2.0097    0.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    0.4568    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035    0.0969   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    1.8241    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    2.6631   -0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616    1.7208    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    2.2752    1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    0.0613    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745   -0.5260    0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    1.1976    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -0.8612    1.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -2.3286    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -3.0743    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -1.7207    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -2.0039   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -2.6491   -0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -0.9898   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178   -0.2748   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    1.1509   -1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    1.6016   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337    1.8957    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -0.2397   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.0141   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -0.4940    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141   -2.7467    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.9736   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252   -2.6975    0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    0.5422    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.6823   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691    2.2991    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    3.3405   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    2.2906   -0.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    2.9281    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -1.5002    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    0.1808    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1914   -0.5893    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532    2.1114    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    0.8420    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432    1.3673    2.0450 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  5 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  8  2  1  0
 19 10  1  0
 24  2  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
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 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-({4-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

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

CAS Registry Number

219583-09-2

SMILES

CC1(C)OC2(C)CCC1(O)CC2OC1OC(CO)C(O)C(O)C1O

InChI Identifier

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

InChI Key

KTPRFNBCDRCCJW-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
Tertiary alcohol
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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

Extracellular (HMDB: HMDB0034874)
Cytoplasm (HMDB: HMDB0034874)

Source

Exogenous

Exogenous (HMDB: HMDB0034874)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	31.6 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.7	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	12.19	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	35.69 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]+	178.375	31661259
DarkChem	[M-H]-	173.462	31661259
DeepCCS	[M+H]+	180.768	30932474
DeepCCS	[M-H]-	178.41	30932474
DeepCCS	[M-2H]-	212.286	30932474
DeepCCS	[M+Na]+	187.635	30932474
AllCCS	[M+H]+	183.7	32859911
AllCCS	[M+H-H2O]+	180.9	32859911
AllCCS	[M+NH4]+	186.2	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.89 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9794 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.19 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	186.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1466.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	192.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	93.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	53.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	357.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	368.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	248.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	619.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	71.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	868.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	228.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	204.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	353.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	269.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	162.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Foeniculoside V	CC1(C)OC2(C)CCC1(O)CC2OC1OC(CO)C(O)C(O)C1O	2597.7	Standard polar	33892256
Foeniculoside V	CC1(C)OC2(C)CCC1(O)CC2OC1OC(CO)C(O)C(O)C1O	2662.3	Standard non polar	33892256
Foeniculoside V	CC1(C)OC2(C)CCC1(O)CC2OC1OC(CO)C(O)C(O)C1O	2740.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Foeniculoside V,1TMS,isomer #1	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O2	2757.0	Semi standard non polar	33892256
Foeniculoside V,1TMS,isomer #2	CC12CCC(O)(CC1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(C)(C)O2	2740.8	Semi standard non polar	33892256
Foeniculoside V,1TMS,isomer #3	CC12CCC(O)(CC1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O2	2737.4	Semi standard non polar	33892256
Foeniculoside V,1TMS,isomer #4	CC12CCC(O)(CC1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O2	2728.2	Semi standard non polar	33892256
Foeniculoside V,1TMS,isomer #5	CC12CCC(O)(CC1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O2	2722.8	Semi standard non polar	33892256
Foeniculoside V,2TMS,isomer #1	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(C)(C)O2	2721.3	Semi standard non polar	33892256
Foeniculoside V,2TMS,isomer #10	CC12CCC(O)(CC1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O2	2676.6	Semi standard non polar	33892256
Foeniculoside V,2TMS,isomer #2	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O2	2709.4	Semi standard non polar	33892256
Foeniculoside V,2TMS,isomer #3	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O2	2703.4	Semi standard non polar	33892256
Foeniculoside V,2TMS,isomer #4	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O2	2690.3	Semi standard non polar	33892256
Foeniculoside V,2TMS,isomer #5	CC12CCC(O)(CC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O2	2681.6	Semi standard non polar	33892256
Foeniculoside V,2TMS,isomer #6	CC12CCC(O)(CC1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O2	2675.4	Semi standard non polar	33892256
Foeniculoside V,2TMS,isomer #7	CC12CCC(O)(CC1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O2	2652.2	Semi standard non polar	33892256
Foeniculoside V,2TMS,isomer #8	CC12CCC(O)(CC1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O2	2672.7	Semi standard non polar	33892256
Foeniculoside V,2TMS,isomer #9	CC12CCC(O)(CC1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O2	2665.4	Semi standard non polar	33892256
Foeniculoside V,3TMS,isomer #1	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(C)(C)O2	2694.7	Semi standard non polar	33892256
Foeniculoside V,3TMS,isomer #10	CC12CCC(O)(CC1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O2	2620.0	Semi standard non polar	33892256
Foeniculoside V,3TMS,isomer #2	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(C)(C)O2	2676.5	Semi standard non polar	33892256
Foeniculoside V,3TMS,isomer #3	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(C)(C)O2	2663.6	Semi standard non polar	33892256
Foeniculoside V,3TMS,isomer #4	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O2	2669.3	Semi standard non polar	33892256
Foeniculoside V,3TMS,isomer #5	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O2	2678.6	Semi standard non polar	33892256
Foeniculoside V,3TMS,isomer #6	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O2	2663.6	Semi standard non polar	33892256
Foeniculoside V,3TMS,isomer #7	CC12CCC(O)(CC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O2	2631.1	Semi standard non polar	33892256
Foeniculoside V,3TMS,isomer #8	CC12CCC(O)(CC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O2	2620.4	Semi standard non polar	33892256
Foeniculoside V,3TMS,isomer #9	CC12CCC(O)(CC1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O2	2606.9	Semi standard non polar	33892256
Foeniculoside V,4TMS,isomer #1	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(C)(C)O2	2632.8	Semi standard non polar	33892256
Foeniculoside V,4TMS,isomer #2	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(C)(C)O2	2620.1	Semi standard non polar	33892256
Foeniculoside V,4TMS,isomer #3	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O2	2600.4	Semi standard non polar	33892256
Foeniculoside V,4TMS,isomer #4	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(C)(C)O2	2586.7	Semi standard non polar	33892256
Foeniculoside V,4TMS,isomer #5	CC12CCC(O)(CC1OC1OC(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)O2	2567.9	Semi standard non polar	33892256
Foeniculoside V,5TMS,isomer #1	CC12CCC(O[Si](C)(C)C)(CC1OC1OC(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)O2	2561.0	Semi standard non polar	33892256
Foeniculoside V,1TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O2	2995.6	Semi standard non polar	33892256
Foeniculoside V,1TBDMS,isomer #2	CC12CCC(O)(CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(C)(C)O2	2972.5	Semi standard non polar	33892256
Foeniculoside V,1TBDMS,isomer #3	CC12CCC(O)(CC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)(C)O2	2974.8	Semi standard non polar	33892256
Foeniculoside V,1TBDMS,isomer #4	CC12CCC(O)(CC1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O2	2971.8	Semi standard non polar	33892256
Foeniculoside V,1TBDMS,isomer #5	CC12CCC(O)(CC1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	2963.1	Semi standard non polar	33892256
Foeniculoside V,2TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(C)(C)O2	3157.9	Semi standard non polar	33892256
Foeniculoside V,2TBDMS,isomer #10	CC12CCC(O)(CC1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3152.4	Semi standard non polar	33892256
Foeniculoside V,2TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)(C)O2	3175.9	Semi standard non polar	33892256
Foeniculoside V,2TBDMS,isomer #3	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O2	3173.3	Semi standard non polar	33892256
Foeniculoside V,2TBDMS,isomer #4	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3156.8	Semi standard non polar	33892256
Foeniculoside V,2TBDMS,isomer #5	CC12CCC(O)(CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)(C)O2	3144.7	Semi standard non polar	33892256
Foeniculoside V,2TBDMS,isomer #6	CC12CCC(O)(CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O2	3146.6	Semi standard non polar	33892256
Foeniculoside V,2TBDMS,isomer #7	CC12CCC(O)(CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3131.9	Semi standard non polar	33892256
Foeniculoside V,2TBDMS,isomer #8	CC12CCC(O)(CC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O2	3149.9	Semi standard non polar	33892256
Foeniculoside V,2TBDMS,isomer #9	CC12CCC(O)(CC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3149.4	Semi standard non polar	33892256
Foeniculoside V,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(C)(C)O2	3353.3	Semi standard non polar	33892256
Foeniculoside V,3TBDMS,isomer #10	CC12CCC(O)(CC1OC1OC(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)O2	3339.3	Semi standard non polar	33892256
Foeniculoside V,3TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O2	3346.7	Semi standard non polar	33892256
Foeniculoside V,3TBDMS,isomer #3	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3335.7	Semi standard non polar	33892256
Foeniculoside V,3TBDMS,isomer #4	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(C)(C)O2	3361.7	Semi standard non polar	33892256
Foeniculoside V,3TBDMS,isomer #5	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3360.2	Semi standard non polar	33892256
Foeniculoside V,3TBDMS,isomer #6	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(C)(C)O2	3358.6	Semi standard non polar	33892256
Foeniculoside V,3TBDMS,isomer #7	CC12CCC(O)(CC1OC1OC(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)O2	3338.0	Semi standard non polar	33892256
Foeniculoside V,3TBDMS,isomer #8	CC12CCC(O)(CC1OC1OC(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)O2	3332.5	Semi standard non polar	33892256
Foeniculoside V,3TBDMS,isomer #9	CC12CCC(O)(CC1OC1OC(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)O2	3326.7	Semi standard non polar	33892256
Foeniculoside V,4TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(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)O2	3530.0	Semi standard non polar	33892256
Foeniculoside V,4TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(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)O2	3528.5	Semi standard non polar	33892256
Foeniculoside V,4TBDMS,isomer #3	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(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)O2	3516.5	Semi standard non polar	33892256
Foeniculoside V,4TBDMS,isomer #4	CC12CCC(O[Si](C)(C)C(C)(C)C)(CC1OC1OC(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)O2	3527.7	Semi standard non polar	33892256
Foeniculoside V,4TBDMS,isomer #5	CC12CCC(O)(CC1OC1OC(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)C(C)(C)O2	3519.0	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 V GC-MS (Non-derivatized) - 70eV, Positive	splash10-0540-9335000000-dffda260b9f45e24a922	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside V GC-MS (4 TMS) - 70eV, Positive	splash10-00di-2241049000-c67e6bb457021fe1787e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside V 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 V 10V, Positive-QTOF	splash10-000j-0906000000-3498852e0960f0029118	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside V 20V, Positive-QTOF	splash10-00kr-0900000000-01bdcb3b7a2040670ceb	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside V 40V, Positive-QTOF	splash10-014i-1900000000-86d4e636b24bcee6d3f9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside V 10V, Negative-QTOF	splash10-000b-2918000000-cce1bc35feea3a35106a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside V 20V, Negative-QTOF	splash10-000i-1901000000-4b7cad29d14675b4fcbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside V 40V, Negative-QTOF	splash10-014r-3900000000-4963f3579328b88ec5ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside V 10V, Positive-QTOF	splash10-00kk-0905000000-f388bc2877ba564577c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside V 20V, Positive-QTOF	splash10-00kb-0719000000-b8d464bd51d2b963c414	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside V 40V, Positive-QTOF	splash10-004j-7970000000-396f7e424f8447215ed7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside V 10V, Negative-QTOF	splash10-0002-0009000000-a93acb70cd886c4c9670	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside V 20V, Negative-QTOF	splash10-0002-3229000000-9759f398fe05726c80b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside V 40V, Negative-QTOF	splash10-0a4l-9111000000-ff5668a745d3d326cf28	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021526

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

73657190

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Foeniculoside V (HMDB0034874)

MOL for HMDB0034874 (Foeniculoside V)

3D MOL for HMDB0034874 (Foeniculoside V)

3D SDF for HMDB0034874 (Foeniculoside V)

3D-SDF for HMDB0034874 (Foeniculoside V)

PDB for HMDB0034874 (Foeniculoside V)

3D PDB for HMDB0034874 (Foeniculoside V)

SMILES for HMDB0034874 (Foeniculoside V)

INCHI for HMDB0034874 (Foeniculoside V)

Structure for HMDB0034874 (Foeniculoside V)

3D Structure for HMDB0034874 (Foeniculoside V)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra