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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:07:25 UTC

Update Date

2021-09-23 06:07:25 UTC

HMDB ID

HMDB0302057

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cichorioside K

Description

Cichorioside K 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. Cichorioside K has been detected, but not quantified in, endives (Cichorium endivia). This could make cichorioside K a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cichorioside K.

Structure

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

 
  Mrv0541 02241221212D          

 33 37  0  0  0  0            999 V2000
   21.3321  -18.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6177  -19.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6177  -18.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0466  -18.6686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0466  -19.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6916  -20.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4959  -19.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8538  -19.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4959  -18.3378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6916  -18.1542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4855  -17.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8657  -16.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0793  -17.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7747  -16.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9032  -18.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0343  -20.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6788  -19.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0913  -18.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0215  -18.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8085  -19.8634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0940  -20.2759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0940  -21.1009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8085  -21.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5230  -21.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5230  -20.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2374  -19.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8085  -19.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3796  -19.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3796  -21.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8085  -22.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5230  -22.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8947  -17.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4959  -17.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  5  2  2  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  2  0  0  0  0
  3 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 26  1  0  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
  4 19  1  1  0  0  0
  8 19  1  1  0  0  0
 20 21  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
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 22 29  1  1  0  0  0
 23 30  1  6  0  0  0
 30 31  1  0  0  0  0
 10 32  1  1  0  0  0
  9 33  1  1  0  0  0
M  END

HMDB0302057
     RDKit          3D
Cichorioside K
 57 61  0  0  0  0  0  0  0  0999 V2000
   -3.2015    2.2651    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    1.2805    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    0.2451    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841   -0.7810    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -0.2272   -0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9950    1.0120   -0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6897    0.7201   -1.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0723    1.8857   -1.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    1.9465   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    2.8824   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    0.7230   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.4291    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    0.3494   -0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    0.0805    0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7633    1.1351    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    1.1248    1.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8633    2.0764    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    3.3881    0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -0.2472    1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9109   -0.8901    2.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -1.0623    0.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6557   -0.4430   -1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -1.1800   -0.0808 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1903   -2.3005    0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.0160   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2689    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -1.9254   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -1.1032   -1.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6621   -1.9402   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -2.6290   -3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -0.1855   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    2.3540    2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    3.0162    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -0.1752    2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350    0.7165    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -1.7738    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885   -0.9471    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293   -0.0397   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    1.8444   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    1.1398    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.5868    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -0.0207    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.3913    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.7886   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6462    2.0730    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.4154   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845   -0.1703    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749   -1.6214    2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441   -2.0457    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -0.8134   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -1.3652   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -3.0024    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -1.6594    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -2.9733   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -1.2184   -2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -2.5777   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.1248   -3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 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
 11 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 28 31  1  0
  6  2  1  0
 25  7  1  0
 28  5  1  0
 31  7  1  0
 23 14  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  6
 12 40  1  0
 12 41  1  0
 14 42  1  1
 16 43  1  1
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  1
 20 48  1  0
 21 49  1  1
 22 50  1  0
 23 51  1  6
 24 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
M  END

 
  Mrv0541 02241221212D          

 33 37  0  0  0  0            999 V2000
   21.3321  -18.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6177  -19.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6177  -18.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0466  -18.6686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0466  -19.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6916  -20.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4959  -19.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8538  -19.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4959  -18.3378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6916  -18.1542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4855  -17.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8657  -16.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0793  -17.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7747  -16.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9032  -18.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0343  -20.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6788  -19.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0913  -18.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0215  -18.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8085  -19.8634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0940  -20.2759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0940  -21.1009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8085  -21.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5230  -21.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5230  -20.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2374  -19.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8085  -19.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3796  -19.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3796  -21.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8085  -22.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5230  -22.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8947  -17.9407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4959  -17.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  5  2  2  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  2  0  0  0  0
  3 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 26  1  0  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
  4 19  1  1  0  0  0
  8 19  1  1  0  0  0
 20 21  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
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 22 29  1  1  0  0  0
 23 30  1  6  0  0  0
 30 31  1  0  0  0  0
 10 32  1  1  0  0  0
  9 33  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302057

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CCC(=C)[C@@]1([H])[C@@]13OC(=O)C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C1C=C[C@]2(CO)O3

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O10/c1-9-2-3-12-14(9)21-11(4-5-20(12,8-23)31-21)10(18(27)30-21)7-28-19-17(26)16(25)15(24)13(6-22)29-19/h4-5,12-17,19,22-26H,1-3,6-8H2/t12-,13+,14+,15+,16-,17+,19+,20+,21+/m0/s1

> <INCHI_KEY>
SNIHMWOCIZLGDD-YTPJEGOPSA-N

> <FORMULA>
C21H26O10

> <MOLECULAR_WEIGHT>
438.4251

> <EXACT_MASS>
438.152597052

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.689736463962674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8S,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0¹,⁵.0⁹,¹³]tetradeca-4,6-dien-3-one

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.3628061296666663

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.170759985080188

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207018196229168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553722092

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
103.31159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0¹,⁵.0⁹,¹³]tetradeca-4,6-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302057
     RDKit          3D
Cichorioside K
 57 61  0  0  0  0  0  0  0  0999 V2000
   -3.2015    2.2651    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    1.2805    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    0.2451    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841   -0.7810    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -0.2272   -0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9950    1.0120   -0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6897    0.7201   -1.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0723    1.8857   -1.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    1.9465   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    2.8824   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    0.7230   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.4291    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    0.3494   -0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    0.0805    0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7633    1.1351    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    1.1248    1.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8633    2.0764    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    3.3881    0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -0.2472    1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9109   -0.8901    2.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -1.0623    0.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6557   -0.4430   -1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -1.1800   -0.0808 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1903   -2.3005    0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.0160   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2689    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -1.9254   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -1.1032   -1.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6621   -1.9402   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -2.6290   -3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -0.1855   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    2.3540    2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    3.0162    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -0.1752    2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350    0.7165    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -1.7738    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885   -0.9471    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293   -0.0397   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    1.8444   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    1.1398    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.5868    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -0.0207    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.3913    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.7886   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6462    2.0730    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.4154   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845   -0.1703    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749   -1.6214    2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441   -2.0457    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -0.8134   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -1.3652   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -3.0024    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -1.6594    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -2.9733   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -1.2184   -2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -2.5777   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.1248   -3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 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
 11 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 28 31  1  0
  6  2  1  0
 25  7  1  0
 28  5  1  0
 31  7  1  0
 23 14  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  6
 12 40  1  0
 12 41  1  0
 14 42  1  1
 16 43  1  1
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  1
 20 48  1  0
 21 49  1  1
 22 50  1  0
 23 51  1  6
 24 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      39.820 -34.078   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      38.486 -36.388   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      38.486 -34.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      41.154 -34.848   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      41.154 -36.388   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      42.358 -37.348   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.859 -37.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      44.527 -35.618   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.859 -34.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      42.358 -33.888   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.973 -32.344   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.549 -31.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.948 -33.142   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.646 -31.563   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      37.153 -34.078   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      37.397 -37.477   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.067 -35.618   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      46.837 -34.284   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      42.973 -34.793   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      33.243 -37.078   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.909 -37.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      31.909 -39.388   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.243 -40.158   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      34.576 -39.388   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      34.576 -37.848   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      35.910 -37.078   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      33.243 -35.538   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      30.575 -37.078   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      30.575 -40.158   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      33.243 -41.698   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      34.576 -42.468   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0      40.870 -33.489   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      43.859 -32.691   0.000  0.00  0.00           H+0
CONECT    1    4    3                                                       
CONECT    2    3    5   16                                                  
CONECT    3    2    1   15                                                  
CONECT    4    1   10    5   19                                             
CONECT    5    2    6    4                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17   19                                             
CONECT    9    8   13   10   33                                             
CONECT   10    4   11    9   32                                             
CONECT   11   10   12   14                                                  
CONECT   12   13   11                                                       
CONECT   13   12    9                                                       
CONECT   14   11                                                            
CONECT   15    3                                                            
CONECT   16    2   26                                                       
CONECT   17    8   18                                                       
CONECT   18   17                                                            
CONECT   19    4    8                                                       
CONECT   20   21   25   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   16   25                                                       
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   23   31                                                       
CONECT   31   30                                                            
CONECT   32   10                                                            
CONECT   33    9                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0302057
HETATM    1  C1  UNL     1      -3.202   2.265   1.513  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.869   1.280   0.963  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.629   0.245   1.694  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.084  -0.781   0.716  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.801  -0.227  -0.644  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.995   1.012  -0.465  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.690   0.720  -1.162  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.072   1.886  -1.590  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.790   1.947  -0.998  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.031   2.882  -1.161  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.639   0.723  -0.186  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.602   0.429   0.595  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.712   0.349  -0.262  1.00  0.00           O  
HETATM   14  C11 UNL     1       2.873   0.081   0.416  1.00  0.00           C  
HETATM   15  O4  UNL     1       3.763   1.135   0.160  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.744   1.125   1.123  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.863   2.076   0.748  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.420   3.388   0.616  1.00  0.00           O  
HETATM   19  C14 UNL     1       5.382  -0.247   1.288  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.911  -0.890   2.436  1.00  0.00           O  
HETATM   21  C15 UNL     1       5.079  -1.062   0.056  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.656  -0.443  -1.027  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.562  -1.180  -0.081  1.00  0.00           C  
HETATM   24  O8  UNL     1       3.190  -2.300   0.666  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.727   0.016  -0.285  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.144  -1.269   0.230  1.00  0.00           C  
HETATM   27  C19 UNL     1      -3.096  -1.925  -0.476  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.858  -1.103  -1.444  1.00  0.00           C  
HETATM   29  C21 UNL     1      -4.662  -1.940  -2.398  1.00  0.00           C  
HETATM   30  O9  UNL     1      -3.798  -2.629  -3.230  1.00  0.00           O  
HETATM   31  O10 UNL     1      -3.063  -0.186  -2.140  1.00  0.00           O  
HETATM   32  H1  UNL     1      -3.186   2.354   2.592  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.649   3.016   0.953  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.055  -0.175   2.546  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.535   0.716   2.155  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.626  -1.774   0.890  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.189  -0.947   0.785  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.729  -0.040  -1.232  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.482   1.844  -1.033  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.750   1.140   1.416  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.477  -0.587   1.033  1.00  0.00           H  
HETATM   42  H11 UNL     1       2.699  -0.021   1.515  1.00  0.00           H  
HETATM   43  H12 UNL     1       4.310   1.391   2.099  1.00  0.00           H  
HETATM   44  H13 UNL     1       6.353   1.789  -0.192  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.646   2.073   1.540  1.00  0.00           H  
HETATM   46  H15 UNL     1       4.857   3.415  -0.198  1.00  0.00           H  
HETATM   47  H16 UNL     1       6.485  -0.170   1.399  1.00  0.00           H  
HETATM   48  H17 UNL     1       5.575  -1.621   2.618  1.00  0.00           H  
HETATM   49  H18 UNL     1       5.544  -2.046   0.183  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.404  -0.813  -1.894  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.365  -1.365  -1.158  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.885  -3.002   0.516  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.707  -1.659   1.114  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.244  -2.973  -0.303  1.00  0.00           H  
HETATM   55  H24 UNL     1      -5.295  -1.218  -2.991  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.368  -2.578  -1.850  1.00  0.00           H  
HETATM   57  H26 UNL     1      -2.956  -2.125  -3.348  1.00  0.00           H  
CONECT    1    2    2   32   33
CONECT    2    3    6
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   28   38
CONECT    6    7   39
CONECT    7    8   25   31
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   25   25
CONECT   12   13   40   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
CONECT   25   26
CONECT   26   27   27   53
CONECT   27   28   54
CONECT   28   29   31
CONECT   29   30   55   56
CONECT   30   57
END

HMDB0302057
     RDKit          3D
Cichorioside K
 57 61  0  0  0  0  0  0  0  0999 V2000
   -3.2015    2.2651    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    1.2805    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    0.2451    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841   -0.7810    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -0.2272   -0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9950    1.0120   -0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6897    0.7201   -1.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0723    1.8857   -1.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    1.9465   -0.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    2.8824   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    0.7230   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    0.4291    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7122    0.3494   -0.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    0.0805    0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7633    1.1351    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    1.1248    1.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8633    2.0764    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197    3.3881    0.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3822   -0.2472    1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9109   -0.8901    2.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789   -1.0623    0.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6557   -0.4430   -1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -1.1800   -0.0808 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1903   -2.3005    0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.0160   -0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2689    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0959   -1.9254   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -1.1032   -1.4440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6621   -1.9402   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7984   -2.6290   -3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -0.1855   -2.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    2.3540    2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    3.0162    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -0.1752    2.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5350    0.7165    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -1.7738    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885   -0.9471    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293   -0.0397   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    1.8444   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499    1.1398    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.5868    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -0.0207    1.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.3913    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.7886   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6462    2.0730    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.4154   -0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4845   -0.1703    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749   -1.6214    2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441   -2.0457    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -0.8134   -1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -1.3652   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -3.0024    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -1.6594    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -2.9733   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -1.2184   -2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -2.5777   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -2.1248   -3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 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
 11 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  6
 29 30  1  0
 28 31  1  0
  6  2  1  0
 25  7  1  0
 28  5  1  0
 31  7  1  0
 23 14  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  6
 12 40  1  0
 12 41  1  0
 14 42  1  1
 16 43  1  1
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  1
 20 48  1  0
 21 49  1  1
 22 50  1  0
 23 51  1  6
 24 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₁₀

Average Molecular Weight

438.4251

Monoisotopic Molecular Weight

438.152597052

IUPAC Name

(1R,8S,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0¹,⁵.0⁹,¹³]tetradeca-4,6-dien-3-one

Traditional Name

(1R,8S,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0¹,⁵.0⁹,¹³]tetradeca-4,6-dien-3-one

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC(=C)[C@@]1([H])[C@@]13OC(=O)C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C1C=C[C@]2(CO)O3

InChI Identifier

InChI=1S/C21H26O10/c1-9-2-3-12-14(9)21-11(4-5-20(12,8-23)31-21)10(18(27)30-21)7-28-19-17(26)16(25)15(24)13(6-22)29-19/h4-5,12-17,19,22-26H,1-3,6-8H2/t12-,13+,14+,15+,16-,17+,19+,20+,21+/m0/s1

InChI Key

SNIHMWOCIZLGDD-YTPJEGOPSA-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
Furopyran
Ketal
2-furanone
Monosaccharide
Oxane
Pyran
Dihydrofuran
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Primary alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302057)

Food

Vegetable

Leaf vegetable

Endive (FooDB: FOOD00048)

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
logP	-1	ALOGPS
logP	-1.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.31 m³·mol⁻¹	ChemAxon
Polarizability	42.69 Å³	ChemAxon
Number of Rings	5	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]+	200.22	32859911
AllCCS	[M+H-H2O]+	198.114	32859911
AllCCS	[M+Na]+	202.698	32859911
AllCCS	[M+NH4]+	202.148	32859911
AllCCS	[M-H]-	196.603	32859911
AllCCS	[M+Na-2H]-	196.768	32859911
AllCCS	[M+HCOO]-	197.1	32859911
DeepCCS	[M-2H]-	224.683	30932474
DeepCCS	[M+Na]+	198.829	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 K 10V, Positive-QTOF	splash10-059i-3470900000-ed295de1aeb575ece51b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside K 20V, Positive-QTOF	splash10-0a6r-3490100000-786e7d466aa86a1b5810	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside K 40V, Positive-QTOF	splash10-0pe9-9130000000-90954fb5be584e9954fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside K 10V, Negative-QTOF	splash10-000i-1755900000-fe0d92fa2cc7e1390795	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside K 20V, Negative-QTOF	splash10-08i9-3970300000-a0701ee8d82504a57976	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside K 40V, Negative-QTOF	splash10-054o-9360000000-740d040a97f2df891945	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside K 10V, Negative-QTOF	splash10-000i-0100900000-8a923d75c96a335adecd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside K 20V, Negative-QTOF	splash10-0573-4191200000-57b0c77691f5c2a4dc54	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside K 40V, Negative-QTOF	splash10-0a4i-9240000000-595905bf8b6891122a8d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside K 10V, Positive-QTOF	splash10-000i-0000900000-3f41edfd8c5f64b83557	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside K 20V, Positive-QTOF	splash10-0a4r-1191300000-a7dc269f7c6073ad0227	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside K 40V, Positive-QTOF	splash10-000j-9282300000-427b2d15911ca23daec1	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

FDB001803

KNApSAcK ID

Not Available

Chemspider ID

59696262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157009829

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 K (HMDB0302057)

MOL for HMDB0302057 (Cichorioside K)

3D MOL for HMDB0302057 (Cichorioside K)

3D SDF for HMDB0302057 (Cichorioside K)

3D-SDF for HMDB0302057 (Cichorioside K)

PDB for HMDB0302057 (Cichorioside K)

3D PDB for HMDB0302057 (Cichorioside K)

SMILES for HMDB0302057 (Cichorioside K)

INCHI for HMDB0302057 (Cichorioside K)

Structure for HMDB0302057 (Cichorioside K)

3D Structure for HMDB0302057 (Cichorioside K)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra