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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:04:22 UTC

Update Date

2021-09-23 06:04:22 UTC

HMDB ID

HMDB0302052

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cichorioside F

Description

Cichorioside f is a member of the class of compounds known as C-glycosyl compounds. C-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Cichorioside f is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cichorioside f can be found in endive, which makes cichorioside f a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241221292D          

 34 37  0  0  1  0            999 V2000
    8.3029   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -3.8663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0581   -4.5745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4160   -5.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0581   -6.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537   -6.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -7.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -5.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -4.9053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2537   -4.3909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1798   -3.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220   -2.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -3.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -5.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -5.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -6.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -5.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8831   -4.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410   -5.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952   -4.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -1.5747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7226   -1.8297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7226   -2.6546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5073   -2.9096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9922   -2.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -3.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -4.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  6  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
  9 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 28 29  1  0  0  0  0
 24 30  1  6  0  0  0
 25 31  1  1  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 33 34  1  0  0  0  0
M  END

HMDB0302052
     RDKit          3D
Cichorioside F
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.5202   -3.1051   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.7673   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -1.5503   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022   -2.4435   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -3.5250   -2.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.8636   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -0.7256   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    0.1312    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -0.2122    0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -0.0720   -0.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9257   -0.4350   -2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -0.0434   -2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -0.5945   -0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    0.1257    0.7157 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6642   -0.5392    2.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -1.7456    2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    1.4968    0.6127 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1810    2.5273    0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    1.4291   -0.7937 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6899    2.2733   -1.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -0.3400   -0.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0084   -0.0080    0.8460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3917    0.7530    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    1.2215    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    1.6367    3.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    1.1404    1.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5194    2.4157    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    0.9422    0.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0744    0.4719   -0.5459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7063    0.8960   -1.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.9611   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -3.9313   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -3.2409   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -3.0808   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -2.4159   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    1.2198    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    0.1045    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -1.5087   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.1071   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    0.6848   -3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449    0.2832    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -0.6484    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    0.1064    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -2.2712    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    1.5265    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    2.3772    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    1.4431   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    3.1227   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    0.5051   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -0.9314    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    0.2502    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    2.5728    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    2.3078    2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    3.2860    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    1.9075    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637    1.0169   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632    0.1272   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733   -1.0868   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779   -1.3630    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31  2  1  0
 21  3  1  0
 28 22  1  0
 19 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  6
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  1
 18 46  1  0
 19 47  1  6
 20 48  1  0
 21 49  1  6
 22 50  1  1
 26 51  1  1
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  6
 29 56  1  1
 30 57  1  0
 31 58  1  0
 31 59  1  0
M  END

  Mrv0541 02241221292D          

 34 37  0  0  1  0            999 V2000
    8.3029   -3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -3.8663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0581   -4.5745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4160   -5.3178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0581   -6.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537   -6.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -7.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -5.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -4.9053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2537   -4.3909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1798   -3.5692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220   -2.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -4.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -3.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -5.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -5.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -6.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -5.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8831   -4.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410   -5.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952   -4.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -1.5747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7226   -1.8297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7226   -2.6546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5073   -2.9096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9922   -2.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -3.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -4.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  6  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
  9 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 28 29  1  0  0  0  0
 24 30  1  6  0  0  0
 25 31  1  1  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302052

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](O)CC(C)=C1C(=O)C=C(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O10/c1-8-3-11(24)15-9(2)20(28)30-18(15)16-10(4-12(25)14(8)16)6-29-21(7-23)19(27)17(26)13(5-22)31-21/h4,9,11,13,15-19,22-24,26-27H,3,5-7H2,1-2H3/t9-,11-,13+,15+,16-,17+,18-,19-,21+/m0/s1

> <INCHI_KEY>
VPJIBVRZDKWNNF-YHMCHQIZSA-N

> <FORMULA>
C21H28O10

> <MOLECULAR_WEIGHT>
440.441

> <EXACT_MASS>
440.168247116

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
44.07130248973699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aR,4S,9aS,9bR)-9-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-hydroxy-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.7556915696666666

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.012773465989216

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.056624306176957

> <JCHEM_PKA_STRONGEST_BASIC>
-2.900163293354602

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
104.91239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S,9aS,9bR)-9-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-hydroxy-3,6-dimethyl-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302052
     RDKit          3D
Cichorioside F
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.5202   -3.1051   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.7673   -1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -1.5503   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022   -2.4435   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -3.5250   -2.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.8636   -0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -0.7256   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    0.1312    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -0.2122    0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -0.0720   -0.7694 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9257   -0.4350   -2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -0.0434   -2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -0.5945   -0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    0.1257    0.7157 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6642   -0.5392    2.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -1.7456    2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2922    1.4968    0.6127 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1810    2.5273    0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    1.4291   -0.7937 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6899    2.2733   -1.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -0.3400   -0.3661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0084   -0.0080    0.8460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3917    0.7530    1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    1.2215    2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776    1.6367    3.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    1.1404    1.8677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5194    2.4157    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1569    0.9422    0.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0744    0.4719   -0.5459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7063    0.8960   -1.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -0.9611   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -3.9313   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218   -3.2409   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -3.0808   -2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865   -2.4159   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    1.2198    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    0.1045    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -1.5087   -2.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.1071   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    0.6848   -3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449    0.2832    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -0.6484    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    0.1064    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -2.2712    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    1.5265    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    2.3772    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5293    1.4431   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497    3.1227   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    0.5051   -1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408   -0.9314    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    0.2502    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    2.5728    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    2.3078    2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    3.2860    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782    1.9075    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0637    1.0169   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4632    0.1272   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1733   -1.0868   -1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779   -1.3630    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31  2  1  0
 21  3  1  0
 28 22  1  0
 19 10  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  6
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  1
 18 46  1  0
 19 47  1  6
 20 48  1  0
 21 49  1  6
 22 50  1  1
 26 51  1  1
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  6
 29 56  1  1
 30 57  1  0
 31 58  1  0
 31 59  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      15.499  -7.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.965  -7.217   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.175  -8.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.843  -9.927   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.175 -11.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.674 -11.657   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.331 -13.158   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.470 -10.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.470  -9.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.674  -8.196   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.536  -6.663   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.952  -6.057   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.294  -4.556   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.005  -8.681   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.529  -7.216   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.100  -9.927   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.005 -11.172   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.529 -12.637   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0      12.016  -9.698   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      14.715  -8.539   0.000  0.00  0.00           H+0
HETATM   21  O   UNK     0      15.383  -9.927   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      10.071  -7.669   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       6.547  -2.939   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.082  -3.415   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.082  -4.955   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.547  -5.431   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.452  -4.185   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.023  -1.475   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.529  -1.155   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.836  -2.510   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.836  -5.860   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.023  -6.896   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.458  -6.520   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.856  -8.008   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   10   20                                             
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10   14   22                                             
CONECT   10    9    3   11   19                                             
CONECT   11   10   12                                                       
CONECT   12   11    2   13                                                  
CONECT   13   12                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14   32                                                       
CONECT   16   14   17                                                       
CONECT   17   16    8   18                                                  
CONECT   18   17                                                            
CONECT   19   10                                                            
CONECT   20    3                                                            
CONECT   21    4                                                            
CONECT   22    9                                                            
CONECT   23   24   27   28                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   32   33                                             
CONECT   27   26   23                                                       
CONECT   28   23   29                                                       
CONECT   29   28                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   15   26                                                       
CONECT   33   26   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0302052
HETATM    1  C1  UNL     1      -3.520  -3.105  -1.668  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.238  -1.767  -1.051  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.926  -1.550  -0.955  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.902  -2.444  -1.366  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.005  -3.525  -2.010  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.374  -1.864  -0.886  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.160  -0.726  -0.259  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.196   0.131   0.361  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.474  -0.212   0.289  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.262  -0.072  -0.769  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.926  -0.435  -2.141  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.048  -0.043  -2.948  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.547  -0.595  -0.385  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.937   0.126   0.716  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.664  -0.539   2.034  1.00  0.00           C  
HETATM   16  O5  UNL     1       5.343  -1.746   2.076  1.00  0.00           O  
HETATM   17  C12 UNL     1       4.292   1.497   0.613  1.00  0.00           C  
HETATM   18  O6  UNL     1       5.181   2.527   0.793  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.735   1.429  -0.794  1.00  0.00           C  
HETATM   20  O7  UNL     1       2.690   2.273  -1.040  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.264  -0.340  -0.366  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.008  -0.008   0.846  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.392   0.753   1.847  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.450   1.222   2.660  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.378   1.637   3.830  1.00  0.00           O  
HETATM   26  C17 UNL     1      -3.736   1.140   1.868  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.519   2.416   1.993  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.157   0.942   0.492  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.074   0.472  -0.546  1.00  0.00           C  
HETATM   30  O10 UNL     1      -3.706   0.896  -1.841  1.00  0.00           O  
HETATM   31  C21 UNL     1      -4.411  -0.961  -0.630  1.00  0.00           C  
HETATM   32  H1  UNL     1      -3.095  -3.931  -1.079  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.622  -3.241  -1.644  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.177  -3.081  -2.708  1.00  0.00           H  
HETATM   35  H4  UNL     1       1.286  -2.416  -1.055  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.987   1.220   0.129  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.921   0.104   1.480  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.824  -1.509  -2.392  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.041   0.107  -2.511  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.779   0.685  -3.545  1.00  0.00           H  
HETATM   41  H10 UNL     1       6.045   0.283   0.656  1.00  0.00           H  
HETATM   42  H11 UNL     1       3.607  -0.648   2.283  1.00  0.00           H  
HETATM   43  H12 UNL     1       5.115   0.106   2.821  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.296  -2.271   1.262  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.422   1.527   1.317  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.654   2.377   1.648  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.529   1.443  -1.550  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.850   3.123  -0.543  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.395   0.505  -1.098  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.441  -0.931   1.292  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.321   0.250   2.160  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.064   2.573   1.027  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.267   2.308   2.822  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.860   3.286   2.192  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.678   1.908   0.195  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.064   1.017  -0.380  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.463   0.127  -2.401  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.173  -1.087  -1.437  1.00  0.00           H  
HETATM   59  H28 UNL     1      -4.878  -1.363   0.296  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   31
CONECT    3    4   21
CONECT    4    5    5    6
CONECT    6    7    7   35
CONECT    7    8   21
CONECT    8    9   36   37
CONECT    9   10
CONECT   10   11   13   19
CONECT   11   12   38   39
CONECT   12   40
CONECT   13   14
CONECT   14   15   17   41
CONECT   15   16   42   43
CONECT   16   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   47
CONECT   20   48
CONECT   21   22   49
CONECT   22   23   28   50
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   28   51
CONECT   27   52   53   54
CONECT   28   29   55
CONECT   29   30   31   56
CONECT   30   57
CONECT   31   58   59
END

HMDB0302052
     RDKit          3D
Cichorioside F
 59 62  0  0  0  0  0  0  0  0999 V2000
   -3.5202   -3.1051   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9022   -2.4435   -1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -3.5250   -2.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9257   -0.4350   -2.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -0.0434   -2.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9371    0.1257    0.7157 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6642   -0.5392    2.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -1.7456    2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1810    2.5273    0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4109   -0.9611   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -3.9313   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6070   -0.6484    2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2957   -2.2712    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 31 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₁₀

Average Molecular Weight

440.441

Monoisotopic Molecular Weight

440.168247116

IUPAC Name

(3S,3aR,4S,9aS,9bR)-9-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-hydroxy-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

Traditional Name

(3S,3aR,4S,9aS,9bR)-9-({[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4-hydroxy-3,6-dimethyl-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

CAS Registry Number

Not Available

SMILES

[H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@@H](O)CC(C)=C1C(=O)C=C(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@]21[H]

InChI Identifier

InChI=1S/C21H28O10/c1-8-3-11(24)15-9(2)20(28)30-18(15)16-10(4-12(25)14(8)16)6-29-21(7-23)19(27)17(26)13(5-22)31-21/h4,9,11,13,15-19,22-24,26-27H,3,5-7H2,1-2H3/t9-,11-,13+,15+,16-,17+,18-,19-,21+/m0/s1

InChI Key

VPJIBVRZDKWNNF-YHMCHQIZSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Pentose monosaccharide
Ketal
Gamma butyrolactone
Monosaccharide
Tetrahydrofuran
Carboxylic acid ester
Ketone
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302052)

Food

Vegetable

Leaf vegetable

Endive (FooDB: FOOD00048)

Process

Not Available

Role

Not Available

Physical Properties

State

Gas

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
logP	-0.77	ALOGPS
logP	-1.8	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.91 m³·mol⁻¹	ChemAxon
Polarizability	44.07 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	200.741	32859911
AllCCS	[M+H-H2O]+	198.672	32859911
AllCCS	[M+Na]+	203.175	32859911
AllCCS	[M+NH4]+	202.635	32859911
AllCCS	[M-H]-	199.152	32859911
AllCCS	[M+Na-2H]-	199.551	32859911
AllCCS	[M+HCOO]-	200.137	32859911
DeepCCS	[M-2H]-	233.595	30932474
DeepCCS	[M+Na]+	208.504	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 10V, Positive-QTOF	splash10-01vo-1181900000-cfd4b11cef9b30437c6d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 20V, Positive-QTOF	splash10-03di-0290000000-7abd79ac006a1d11c3da	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 40V, Positive-QTOF	splash10-01p6-9770000000-c92260522f5cbe331b37	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 10V, Negative-QTOF	splash10-03ki-3912600000-f49785c32e85cd0a0566	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 20V, Negative-QTOF	splash10-01ta-0901100000-fa85a46a2ec94fea1a01	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 40V, Negative-QTOF	splash10-0097-9730000000-4fdbaab41f4457a737a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 10V, Positive-QTOF	splash10-00di-0000900000-4e87aaa154acc774102b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 20V, Positive-QTOF	splash10-05fr-4245900000-c1527d26d03629d22de0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 40V, Positive-QTOF	splash10-08fu-3094000000-af5ba381ecf7596f0a12	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 10V, Negative-QTOF	splash10-002k-0901300000-6c0c3d41b3563d972744	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 20V, Negative-QTOF	splash10-0a6r-8169400000-6901bd4c635a51c5c4d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside F 40V, Negative-QTOF	splash10-00fu-9315100000-ced841e845a236ebd5db	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001798

KNApSAcK ID

Not Available

Chemspider ID

59696258

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102476813

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

Not Available

Showing metabocard for Cichorioside F (HMDB0302052)

MOL for HMDB0302052 (Cichorioside F)

3D MOL for HMDB0302052 (Cichorioside F)

3D SDF for HMDB0302052 (Cichorioside F)

3D-SDF for HMDB0302052 (Cichorioside F)

PDB for HMDB0302052 (Cichorioside F)

3D PDB for HMDB0302052 (Cichorioside F)

SMILES for HMDB0302052 (Cichorioside F)

INCHI for HMDB0302052 (Cichorioside F)

Structure for HMDB0302052 (Cichorioside F)

3D Structure for HMDB0302052 (Cichorioside F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra