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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:14 UTC

Update Date

2022-03-07 02:53:33 UTC

HMDB ID

HMDB0033011

Secondary Accession Numbers

HMDB33011

Metabolite Identification

Common Name

Foeniculoside IX

Description

Foeniculoside IX belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Foeniculoside IX has been detected, but not quantified in, herbs and spices. This could make foeniculoside IX a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Foeniculoside IX.

Structure

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

HMDB0033011
     RDKit          3D
Foeniculoside IX
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.8379    1.5885    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    0.1964    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -0.4881    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.4331    1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.8785    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -1.7383    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -1.7744   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -0.8954   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.5247   -1.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    0.3942   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.1642   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.3000    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.0640   -0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.3549   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.7792   -0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -0.5550   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.5933    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -1.3433    0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    0.8435    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    0.9244   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.8547   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    2.5001   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    1.2431   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.5462   -2.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    1.9716    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    2.2376    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    1.5938    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178   -0.0391    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420   -0.2593   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -1.5718    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -2.4622    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -2.3474    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -1.1608    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -2.4405    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.3829   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.6902   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -2.3087   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    1.0280   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.3692   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    2.1367    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    0.9001    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    0.9460    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -0.7233   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -2.6019    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057   -1.6654    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -2.2194    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    0.9957    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814    1.4664   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    2.6419    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    2.7864   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    2.0992   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    0.8572   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 10  2  1  0
 23 14  1  0
 12  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
M  END


  Mrv0541 02241208532D          

 24 26  0  0  0  0            999 V2000
    1.4388    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -0.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -1.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    1.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -0.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    0.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    0.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    1.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -0.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033011

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-15(2)7-4-10(16(3,24-15)5-8(7)18)23-14-13(21)12(20)11(19)9(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3

> <INCHI_KEY>
ZAYDZFSAMSYTBB-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.646513942058164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({8-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.9152754523333326

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.189425677199953

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209204613673037

> <JCHEM_PKA_STRONGEST_BASIC>
-2.90445059485476

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
81.16279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({8-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

$$$$

HMDB0033011
     RDKit          3D
Foeniculoside IX
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.8379    1.5885    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    0.1964    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -0.4881    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.4331    1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.8785    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -1.7383    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -1.7744   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -0.8954   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.5247   -1.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    0.3942   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.1642   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.3000    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.0640   -0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.3549   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.7792   -0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -0.5550   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.5933    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -1.3433    0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    0.8435    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    0.9244   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.8547   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    2.5001   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    1.2431   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.5462   -2.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    1.9716    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    2.2376    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    1.5938    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178   -0.0391    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420   -0.2593   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -1.5718    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -2.4622    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -2.3474    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -1.1608    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -2.4405    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.3829   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.6902   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -2.3087   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    1.0280   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.3692   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    2.1367    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    0.9001    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    0.9460    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -0.7233   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -2.6019    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057   -1.6654    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -2.2194    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    0.9957    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814    1.4664   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    2.6419    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    2.7864   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    2.0992   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    0.8572   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 10  2  1  0
 23 14  1  0
 12  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 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       2.686   2.686   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.895   1.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.895  -0.481   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.033  -1.583   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.823  -0.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.925  -1.170   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.925  -2.685   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.686  -3.650   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.686  -1.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.615  -0.481   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.615   1.722   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.406   2.686   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.997  -0.206   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.788   0.207   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.686   0.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.446   0.758   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.823   0.896   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.925   1.584   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.925   2.962   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.166   3.650   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.406   1.584   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.166   0.896   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.166  -0.481   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.406  -1.170   0.000  0.00  0.00           O+0
CONECT    1    2   11   15                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    8   10   13                                             
CONECT   10    9   11                                                       
CONECT   11    1   10   12                                                  
CONECT   12   11                                                            
CONECT   13    9   15                                                       
CONECT   14   15                                                            
CONECT   15    1   13   14   16                                             
CONECT   16   15                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   18   21   23                                                  
CONECT   23    6   22   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0033011
HETATM    1  C1  UNL     1      -3.838   1.589   1.446  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.639   0.196   0.852  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.973  -0.488   0.840  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.684  -0.433   1.607  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.584  -0.879   0.909  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.766  -1.738   1.844  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.065  -1.774  -0.210  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.776  -0.895  -1.241  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.845  -1.525  -1.825  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.109   0.394  -0.554  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.791   1.164  -0.393  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.787   0.300   0.378  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.186  -0.064  -0.507  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.458   0.355  -0.247  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.263  -0.779  -0.163  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.608  -0.555  -0.170  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.365  -1.593   0.649  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.722  -1.343   0.627  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.037   0.843   0.185  1.00  0.00           C  
HETATM   20  O6  UNL     1       5.419   0.924  -0.062  1.00  0.00           O  
HETATM   21  C15 UNL     1       3.309   1.855  -0.628  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.102   2.500  -1.566  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.066   1.243  -1.300  1.00  0.00           C  
HETATM   24  O8  UNL     1       2.399   0.546  -2.444  1.00  0.00           O  
HETATM   25  H1  UNL     1      -2.897   1.972   1.891  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.165   2.238   0.604  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.670   1.594   2.180  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.618  -0.039   1.632  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.442  -0.259  -0.161  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.929  -1.572   1.008  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.467  -2.462   2.312  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.018  -2.347   1.295  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.318  -1.161   2.672  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.839  -2.440   0.211  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.277  -2.383  -0.650  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.013  -0.690  -2.024  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.173  -2.309  -1.335  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.778   1.028  -1.138  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.450   1.369  -1.427  1.00  0.00           H  
HETATM   40  H16 UNL     1      -1.958   2.137   0.086  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.461   0.900   1.226  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.442   0.946   0.696  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.959  -0.723  -1.232  1.00  0.00           H  
HETATM   44  H20 UNL     1       4.201  -2.602   0.185  1.00  0.00           H  
HETATM   45  H21 UNL     1       4.006  -1.665   1.675  1.00  0.00           H  
HETATM   46  H22 UNL     1       6.177  -2.219   0.821  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.851   0.996   1.252  1.00  0.00           H  
HETATM   48  H24 UNL     1       5.581   1.466  -0.869  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.914   2.642   0.047  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.599   2.786  -2.363  1.00  0.00           H  
HETATM   51  H27 UNL     1       1.453   2.099  -1.581  1.00  0.00           H  
HETATM   52  H28 UNL     1       3.212   0.857  -2.890  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   10
CONECT    3   28   29   30
CONECT    4    5
CONECT    5    6    7   12
CONECT    6   31   32   33
CONECT    7    8   34   35
CONECT    8    9   10   36
CONECT    9   37
CONECT   10   11   38
CONECT   11   12   39   40
CONECT   12   13   41
CONECT   13   14
CONECT   14   15   23   42
CONECT   15   16
CONECT   16   17   19   43
CONECT   17   18   44   45
CONECT   18   46
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   23   49
CONECT   22   50
CONECT   23   24   51
CONECT   24   52
END

HMDB0033011
     RDKit          3D
Foeniculoside IX
 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.8379    1.5885    1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    0.1964    0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -0.4881    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.4331    1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.8785    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -1.7383    1.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -1.7744   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -0.8954   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -1.5247   -1.8249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    0.3942   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    1.1642   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.3000    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.0640   -0.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.3549   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -0.7792   -0.1630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -0.5550   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.5933    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -1.3433    0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    0.8435    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    0.9244   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.8547   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    2.5001   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    1.2431   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    0.5462   -2.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966    1.9716    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    2.2376    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    1.5938    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6178   -0.0391    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4420   -0.2593   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -1.5718    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -2.4622    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -2.3474    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -1.1608    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -2.4405    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.3829   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131   -0.6902   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -2.3087   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779    1.0280   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.3692   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    2.1367    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    0.9001    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4422    0.9460    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -0.7233   -1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -2.6019    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057   -1.6654    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -2.2194    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506    0.9957    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5814    1.4664   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    2.6419    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    2.7864   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    2.0992   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    0.8572   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 10  2  1  0
 23 14  1  0
 12  5  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 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-({8-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({8-hydroxy-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

219583-17-2

SMILES

CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H28O8/c1-15(2)7-4-10(16(3,24-15)5-8(7)18)23-14-13(21)12(20)11(19)9(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3

InChI Key

ZAYDZFSAMSYTBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033011)
Cytoplasm (HMDB: HMDB0033011)

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	47.2 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.9	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	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	81.16 m³·mol⁻¹	ChemAxon
Polarizability	35.65 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]+	180.451	31661259
DarkChem	[M-H]-	173.026	31661259
DeepCCS	[M+H]+	179.012	30932474
DeepCCS	[M-H]-	176.654	30932474
DeepCCS	[M-2H]-	210.5	30932474
DeepCCS	[M+Na]+	185.754	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.6	32859911
AllCCS	[M+NH4]+	185.9	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	183.4	32859911
AllCCS	[M+HCOO]-	183.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Foeniculoside IX	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O)C1O	2707.2	Standard polar	33892256
Foeniculoside IX	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O)C1O	2651.0	Standard non polar	33892256
Foeniculoside IX	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O)C1O	2799.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Foeniculoside IX,1TMS,isomer #1	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO)C(O)C(O)C1O	2767.5	Semi standard non polar	33892256
Foeniculoside IX,1TMS,isomer #2	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2774.2	Semi standard non polar	33892256
Foeniculoside IX,1TMS,isomer #3	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2766.6	Semi standard non polar	33892256
Foeniculoside IX,1TMS,isomer #4	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2741.0	Semi standard non polar	33892256
Foeniculoside IX,1TMS,isomer #5	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2748.6	Semi standard non polar	33892256
Foeniculoside IX,2TMS,isomer #1	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2727.1	Semi standard non polar	33892256
Foeniculoside IX,2TMS,isomer #10	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2729.9	Semi standard non polar	33892256
Foeniculoside IX,2TMS,isomer #2	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2716.3	Semi standard non polar	33892256
Foeniculoside IX,2TMS,isomer #3	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2709.9	Semi standard non polar	33892256
Foeniculoside IX,2TMS,isomer #4	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2695.5	Semi standard non polar	33892256
Foeniculoside IX,2TMS,isomer #5	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2731.7	Semi standard non polar	33892256
Foeniculoside IX,2TMS,isomer #6	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2716.6	Semi standard non polar	33892256
Foeniculoside IX,2TMS,isomer #7	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2718.5	Semi standard non polar	33892256
Foeniculoside IX,2TMS,isomer #8	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2725.1	Semi standard non polar	33892256
Foeniculoside IX,2TMS,isomer #9	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2708.9	Semi standard non polar	33892256
Foeniculoside IX,3TMS,isomer #1	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2699.2	Semi standard non polar	33892256
Foeniculoside IX,3TMS,isomer #10	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2698.2	Semi standard non polar	33892256
Foeniculoside IX,3TMS,isomer #2	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2684.7	Semi standard non polar	33892256
Foeniculoside IX,3TMS,isomer #3	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2674.0	Semi standard non polar	33892256
Foeniculoside IX,3TMS,isomer #4	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2682.0	Semi standard non polar	33892256
Foeniculoside IX,3TMS,isomer #5	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2693.9	Semi standard non polar	33892256
Foeniculoside IX,3TMS,isomer #6	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2682.5	Semi standard non polar	33892256
Foeniculoside IX,3TMS,isomer #7	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2687.3	Semi standard non polar	33892256
Foeniculoside IX,3TMS,isomer #8	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2679.7	Semi standard non polar	33892256
Foeniculoside IX,3TMS,isomer #9	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2675.1	Semi standard non polar	33892256
Foeniculoside IX,4TMS,isomer #1	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2662.4	Semi standard non polar	33892256
Foeniculoside IX,4TMS,isomer #2	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2654.0	Semi standard non polar	33892256
Foeniculoside IX,4TMS,isomer #3	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2635.6	Semi standard non polar	33892256
Foeniculoside IX,4TMS,isomer #4	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2635.0	Semi standard non polar	33892256
Foeniculoside IX,4TMS,isomer #5	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2636.3	Semi standard non polar	33892256
Foeniculoside IX,5TMS,isomer #1	CC1(C)OC2(C)CC(O[Si](C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2621.5	Semi standard non polar	33892256
Foeniculoside IX,1TBDMS,isomer #1	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(CO)C(O)C(O)C1O	3005.8	Semi standard non polar	33892256
Foeniculoside IX,1TBDMS,isomer #2	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3002.9	Semi standard non polar	33892256
Foeniculoside IX,1TBDMS,isomer #3	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3000.9	Semi standard non polar	33892256
Foeniculoside IX,1TBDMS,isomer #4	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2976.9	Semi standard non polar	33892256
Foeniculoside IX,1TBDMS,isomer #5	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2984.4	Semi standard non polar	33892256
Foeniculoside IX,2TBDMS,isomer #1	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3180.8	Semi standard non polar	33892256
Foeniculoside IX,2TBDMS,isomer #10	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3196.3	Semi standard non polar	33892256
Foeniculoside IX,2TBDMS,isomer #2	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3198.5	Semi standard non polar	33892256
Foeniculoside IX,2TBDMS,isomer #3	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3193.2	Semi standard non polar	33892256
Foeniculoside IX,2TBDMS,isomer #4	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3187.5	Semi standard non polar	33892256
Foeniculoside IX,2TBDMS,isomer #5	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3189.4	Semi standard non polar	33892256
Foeniculoside IX,2TBDMS,isomer #6	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3173.7	Semi standard non polar	33892256
Foeniculoside IX,2TBDMS,isomer #7	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3168.1	Semi standard non polar	33892256
Foeniculoside IX,2TBDMS,isomer #8	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3187.0	Semi standard non polar	33892256
Foeniculoside IX,2TBDMS,isomer #9	CC1(C)OC2(C)CC(O)C1CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3183.6	Semi standard non polar	33892256
Foeniculoside IX,3TBDMS,isomer #1	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3370.4	Semi standard non polar	33892256
Foeniculoside IX,3TBDMS,isomer #10	CC1(C)OC2(C)CC(O)C1CC2OC1OC(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	3365.8	Semi standard non polar	33892256
Foeniculoside IX,3TBDMS,isomer #2	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3368.3	Semi standard non polar	33892256
Foeniculoside IX,3TBDMS,isomer #3	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3358.0	Semi standard non polar	33892256
Foeniculoside IX,3TBDMS,isomer #4	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3382.3	Semi standard non polar	33892256
Foeniculoside IX,3TBDMS,isomer #5	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3388.9	Semi standard non polar	33892256
Foeniculoside IX,3TBDMS,isomer #6	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3381.0	Semi standard non polar	33892256
Foeniculoside IX,3TBDMS,isomer #7	CC1(C)OC2(C)CC(O)C1CC2OC1OC(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	3369.1	Semi standard non polar	33892256
Foeniculoside IX,3TBDMS,isomer #8	CC1(C)OC2(C)CC(O)C1CC2OC1OC(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	3359.1	Semi standard non polar	33892256
Foeniculoside IX,3TBDMS,isomer #9	CC1(C)OC2(C)CC(O)C1CC2OC1OC(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	3357.6	Semi standard non polar	33892256
Foeniculoside IX,4TBDMS,isomer #1	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(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	3555.7	Semi standard non polar	33892256
Foeniculoside IX,4TBDMS,isomer #2	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(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	3551.7	Semi standard non polar	33892256
Foeniculoside IX,4TBDMS,isomer #3	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(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	3540.3	Semi standard non polar	33892256
Foeniculoside IX,4TBDMS,isomer #4	CC1(C)OC2(C)CC(O[Si](C)(C)C(C)(C)C)C1CC2OC1OC(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	3554.4	Semi standard non polar	33892256
Foeniculoside IX,4TBDMS,isomer #5	CC1(C)OC2(C)CC(O)C1CC2OC1OC(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	3552.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9236000000-6bc9f5d87905cdabcfe6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS (4 TMS) - 70eV, Positive	splash10-00di-1241049000-b6c0ee743554df0937d3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS (TBDMS_2_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS (TBDMS_3_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS (TBDMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Foeniculoside IX GC-MS ("Foeniculoside IX,2TBDMS,#8" TMS) - 70eV, Positive	Not Available	2021-10-14	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 IX 10V, Positive-QTOF	splash10-00lj-0906000000-174c9b17a01dfc1c9aa8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside IX 20V, Positive-QTOF	splash10-014r-0900000000-379f3db0f8bfff488c36	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside IX 40V, Positive-QTOF	splash10-014i-1900000000-5d02dfc22915b214423a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside IX 10V, Negative-QTOF	splash10-000b-1819000000-ee15087f656943580c14	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside IX 20V, Negative-QTOF	splash10-014r-1901000000-b6e4f09593a501f48f68	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside IX 40V, Negative-QTOF	splash10-014r-2900000000-afb127118d45ee3ff674	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside IX 10V, Negative-QTOF	splash10-0002-0009000000-a93acb70cd886c4c9670	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside IX 20V, Negative-QTOF	splash10-0002-2129000000-e4c3eddb2fe43d67e1f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside IX 40V, Negative-QTOF	splash10-0ap0-8900000000-b89c9fafcd9f98b22b73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside IX 10V, Positive-QTOF	splash10-0002-0509000000-c96d2103c9eda8562955	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside IX 20V, Positive-QTOF	splash10-000t-0619000000-06e8b27e933afd5e9757	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Foeniculoside IX 40V, Positive-QTOF	splash10-004j-9660000000-f91bb6ceb20d38528c23	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)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB011001

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

73657189

PDB ID

Not Available

ChEBI ID

175424

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Foeniculoside IX (HMDB0033011)

MOL for HMDB0033011 (Foeniculoside IX)

3D MOL for HMDB0033011 (Foeniculoside IX)

3D SDF for HMDB0033011 (Foeniculoside IX)

3D-SDF for HMDB0033011 (Foeniculoside IX)

PDB for HMDB0033011 (Foeniculoside IX)

3D PDB for HMDB0033011 (Foeniculoside IX)

SMILES for HMDB0033011 (Foeniculoside IX)

INCHI for HMDB0033011 (Foeniculoside IX)

Structure for HMDB0033011 (Foeniculoside IX)

3D Structure for HMDB0033011 (Foeniculoside IX)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra