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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:05:29 UTC

Update Date

2021-09-23 06:05:29 UTC

HMDB ID

HMDB0302054

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cichorioside H

Description

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

Structure

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


  Mrv0541 02241212182D          

 34 37  0  0  0  0            999 V2000
    0.3069    3.4846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0502    3.1267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2337    2.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    1.6774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6200    2.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    3.1267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7584    3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554    2.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    3.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    4.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    4.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    3.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2332    2.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    2.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.1324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4551   -1.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2594   -1.1324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2594   -0.3074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4551    0.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4551    0.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    0.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -2.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -2.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
 10  3  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  6  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  6  0  0  0
 18 20  1  6  0  0  0
 16 21  2  0  0  0  0
  1 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  1  0  0  0
 26 25  1  0  0  0  0
 25 32  1  6  0  0  0
 26 27  1  0  0  0  0
 26 33  1  1  0  0  0
 27 28  1  0  0  0  0
 27 30  1  6  0  0  0
 28 29  1  1  0  0  0
 31 34  1  0  0  0  0
  5 29  1  6  0  0  0
M  END

HMDB0302054
     RDKit          3D
Cichorioside H
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.4473   -2.0980    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -1.1928    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -1.4847    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -2.5065    2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -3.2384    3.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -2.5135    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -1.5812    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169   -1.2904    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049   -2.1424    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -0.7844    0.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7285   -0.5856   -0.5293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8641   -0.4040   -1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    0.1581   -2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.0007   -3.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    1.0052   -2.1513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6321    2.4408   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    0.7959   -0.6858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8301    1.0047   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.2018    0.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3265    0.2182    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    0.0243   -0.5056 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2567   -0.8295   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -0.2546    0.5203 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9321    0.3921    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    0.9281    2.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    0.6522   -0.3953 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0223   -0.1056   -1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    1.3415   -1.4034 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5820    2.6892   -1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    1.3437   -1.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0378    1.7001   -2.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -3.1627    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.7958    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -1.9625    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -3.1867    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192   -0.2567    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -1.4015   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978   -1.8808    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    0.2161    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.3693   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    0.7131   -2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    2.5234   -3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323    3.1615   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    2.6805   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    1.4854   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    1.7241   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.5510    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -0.6450   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -0.4522   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -1.0885    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    1.1163    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -0.4412    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    1.9008    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517    1.4416    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323   -1.0822   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.8814   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    2.7810   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    2.1496   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.9178   -2.7610 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19  2  1  0
 30 21  1  0
 10  3  1  0
 17 11  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
  9 38  1  0
 10 39  1  1
 11 40  1  6
 15 41  1  6
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  1
 18 46  1  0
 18 47  1  0
 19 48  1  6
 21 49  1  6
 23 50  1  1
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  1
 27 55  1  0
 28 56  1  6
 29 57  1  0
 30 58  1  1
 31 59  1  0
M  END


  Mrv0541 02241212182D          

 34 37  0  0  0  0            999 V2000
    0.3069    3.4846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0502    3.1267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2337    2.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056    1.6774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6200    2.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    3.1267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7584    3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554    2.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    3.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577    4.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    4.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    3.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2332    2.9131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069    2.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -0.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -1.1324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4551   -1.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2594   -1.1324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2594   -0.3074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4551    0.1051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4551    0.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    0.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -2.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739   -1.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840   -2.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
 10  3  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  2  0  0  0  0
  2 13  1  6  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  6  0  0  0
 18 20  1  6  0  0  0
 16 21  2  0  0  0  0
  1 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  1  0  0  0
 26 25  1  0  0  0  0
 25 32  1  6  0  0  0
 26 27  1  0  0  0  0
 26 33  1  1  0  0  0
 27 28  1  0  0  0  0
 27 30  1  6  0  0  0
 28 29  1  1  0  0  0
 31 34  1  0  0  0  0
  5 29  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0302054

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C3C(=O)C=C(CO)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O10/c1-7-10-4-12(29-21-18(27)17(26)16(25)13(6-23)30-21)8(2)14-11(24)3-9(5-22)15(14)19(10)31-20(7)28/h3,7,10,12-13,15-19,21-23,25-27H,4-6H2,1-2H3/t7-,10-,12+,13+,15-,16+,17-,18+,19-,21+/m0/s1

> <INCHI_KEY>
NKRBYIJSKJPAKV-NLHHRKRESA-N

> <FORMULA>
C21H28O10

> <MOLECULAR_WEIGHT>
440.441

> <EXACT_MASS>
440.168247116

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.78435193301024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aS,5R,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-1.815880736666666

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.964465348294873

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.172914468642421

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7605694742203584

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
104.41979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,5R,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302054
     RDKit          3D
Cichorioside H
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.4473   -2.0980    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -1.1928    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -1.4847    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -2.5065    2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -3.2384    3.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -2.5135    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -1.5812    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169   -1.2904    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049   -2.1424    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -0.7844    0.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7285   -0.5856   -0.5293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8641   -0.4040   -1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    0.1581   -2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.0007   -3.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    1.0052   -2.1513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6321    2.4408   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    0.7959   -0.6858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8301    1.0047   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.2018    0.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3265    0.2182    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    0.0243   -0.5056 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2567   -0.8295   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -0.2546    0.5203 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9321    0.3921    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    0.9281    2.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    0.6522   -0.3953 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0223   -0.1056   -1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    1.3415   -1.4034 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5820    2.6892   -1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    1.3437   -1.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0378    1.7001   -2.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -3.1627    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.7958    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -1.9625    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -3.1867    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192   -0.2567    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -1.4015   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978   -1.8808    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    0.2161    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.3693   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    0.7131   -2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    2.5234   -3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323    3.1615   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    2.6805   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    1.4854   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    1.7241   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.5510    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -0.6450   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -0.4522   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -1.0885    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    1.1163    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -0.4412    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    1.9008    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517    1.4416    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323   -1.0822   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.8814   -2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238    2.7810   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986    2.1496   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.9178   -2.7610 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
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19  2  1  0
 30 21  1  0
 10  3  1  0
 17 11  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
  9 38  1  0
 10 39  1  1
 11 40  1  6
 15 41  1  6
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  1
 18 46  1  0
 18 47  1  0
 19 48  1  6
 21 49  1  6
 23 50  1  1
 24 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  1
 27 55  1  0
 28 56  1  6
 29 57  1  0
 30 58  1  1
 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       0.573   6.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.960   5.837   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.303   4.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.343   3.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.197   3.131   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.157   4.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.815   5.837   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.282   6.626   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.442   5.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.837   4.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.011   1.744   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.627   2.875   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       1.960   7.377   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       3.420   8.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.161   9.047   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.149   8.306   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.366   8.031   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.879   6.949   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      -2.302   5.438   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      -3.405   6.743   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.817   9.693   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       0.573   4.965   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      -2.183  -0.574   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.183  -2.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.850  -2.884   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.484  -2.114   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.484  -0.574   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.850   0.196   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.850   1.736   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.818   0.196   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.517  -2.884   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.850  -4.424   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.818  -2.884   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.517  -4.424   0.000  0.00  0.00           O+0
CONECT    1    2   17    7   22                                             
CONECT    2    1    3    8   13                                             
CONECT    3    4   10    2                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    1   18   19                                             
CONECT    8    2    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    3    9   12                                                  
CONECT   11    4                                                            
CONECT   12   10                                                            
CONECT   13    2                                                            
CONECT   14    8   15                                                       
CONECT   15   14                                                            
CONECT   16   17   18   21                                                  
CONECT   17    1   16                                                       
CONECT   18    7   16   20                                                  
CONECT   19    7                                                            
CONECT   20   18                                                            
CONECT   21   16                                                            
CONECT   22    1                                                            
CONECT   23   24   28                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   30                                                  
CONECT   28   23   27   29                                                  
CONECT   29   28    5                                                       
CONECT   30   27                                                            
CONECT   31   24   34                                                       
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0302054
HETATM    1  C1  UNL     1       0.447  -2.098   1.859  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.493  -1.193   1.134  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.752  -1.485   1.445  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.262  -2.506   2.334  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.566  -3.238   3.066  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.740  -2.514   2.208  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.111  -1.581   1.339  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.517  -1.290   0.936  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.405  -2.142   1.604  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.973  -0.784   0.901  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.729  -0.586  -0.529  1.00  0.00           C  
HETATM   12  O3  UNL     1      -3.864  -0.404  -1.339  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.400   0.158  -2.528  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.869   0.001  -3.694  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.212   1.005  -2.151  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.632   2.441  -2.493  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.096   0.796  -0.686  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.830   1.005  -0.011  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.055  -0.202   0.206  1.00  0.00           C  
HETATM   20  O5  UNL     1       1.326   0.218   0.521  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.247   0.024  -0.506  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.257  -0.830  -0.142  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.313  -0.255   0.520  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.932   0.392   1.829  1.00  0.00           C  
HETATM   25  O7  UNL     1       5.069   0.928   2.391  1.00  0.00           O  
HETATM   26  C19 UNL     1       5.070   0.652  -0.395  1.00  0.00           C  
HETATM   27  O8  UNL     1       6.022  -0.106  -1.097  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.194   1.341  -1.403  1.00  0.00           C  
HETATM   29  O9  UNL     1       4.582   2.689  -1.573  1.00  0.00           O  
HETATM   30  C21 UNL     1       2.745   1.344  -1.057  1.00  0.00           C  
HETATM   31  O10 UNL     1       2.038   1.700  -2.206  1.00  0.00           O  
HETATM   32  H1  UNL     1       0.271  -3.163   1.658  1.00  0.00           H  
HETATM   33  H2  UNL     1       1.499  -1.796   1.656  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.343  -1.963   2.976  1.00  0.00           H  
HETATM   35  H4  UNL     1      -4.382  -3.187   2.753  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.819  -0.257   1.189  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.620  -1.402  -0.163  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.398  -1.881   2.568  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.960   0.216   1.430  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.113  -1.369  -1.009  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.315   0.713  -2.726  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.002   2.523  -3.517  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.832   3.161  -2.240  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.484   2.681  -1.804  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.867   1.485  -0.212  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.203   1.724  -0.617  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.950   1.551   0.973  1.00  0.00           H  
HETATM   48  H17 UNL     1       0.140  -0.645  -0.839  1.00  0.00           H  
HETATM   49  H18 UNL     1       1.695  -0.452  -1.343  1.00  0.00           H  
HETATM   50  H19 UNL     1       5.007  -1.089   0.797  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.130   1.116   1.764  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.564  -0.441   2.490  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.046   1.901   2.267  1.00  0.00           H  
HETATM   54  H23 UNL     1       5.652   1.442   0.137  1.00  0.00           H  
HETATM   55  H24 UNL     1       5.932  -1.082  -0.866  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.309   0.881  -2.412  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.224   2.781  -2.329  1.00  0.00           H  
HETATM   58  H27 UNL     1       2.499   2.150  -0.308  1.00  0.00           H  
HETATM   59  H28 UNL     1       1.787   0.918  -2.761  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   19
CONECT    3    4   10
CONECT    4    5    5    6
CONECT    6    7    7   35
CONECT    7    8   10
CONECT    8    9   36   37
CONECT    9   38
CONECT   10   11   39
CONECT   11   12   17   40
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   17   41
CONECT   16   42   43   44
CONECT   17   18   45
CONECT   18   19   46   47
CONECT   19   20   48
CONECT   20   21
CONECT   21   22   30   49
CONECT   22   23
CONECT   23   24   26   50
CONECT   24   25   51   52
CONECT   25   53
CONECT   26   27   28   54
CONECT   27   55
CONECT   28   29   30   56
CONECT   29   57
CONECT   30   31   58
CONECT   31   59
END

HMDB0302054
     RDKit          3D
Cichorioside H
 59 62  0  0  0  0  0  0  0  0999 V2000
    0.4473   -2.0980    1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930   -1.1928    1.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -1.4847    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2621   -2.5065    2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -3.2384    3.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -2.5135    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107   -1.5812    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5169   -1.2904    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4049   -2.1424    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725   -0.7844    0.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7285   -0.5856   -0.5293 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8641   -0.4040   -1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    0.1581   -2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.0007   -3.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116    1.0052   -2.1513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6321    2.4408   -2.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957    0.7959   -0.6858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8301    1.0047   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -0.2018    0.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3265    0.2182    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    0.0243   -0.5056 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2567   -0.8295   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -0.2546    0.5203 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9321    0.3921    1.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    0.9281    2.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    0.6522   -0.3953 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0223   -0.1056   -1.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    1.3415   -1.4034 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5820    2.6892   -1.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    1.3437   -1.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0378    1.7001   -2.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -3.1627    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.7958    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433   -1.9625    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821   -3.1867    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8192   -0.2567    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6198   -1.4015   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3978   -1.8808    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1127   -1.3693   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151    0.7131   -2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    2.5234   -3.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323    3.1615   -2.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    2.6805   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    1.4854   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    1.7241   -0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.5510    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -0.6450   -0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -0.4522   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0072   -1.0885    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298    1.1163    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -0.4412    2.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    1.9008    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517    1.4416    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9323   -1.0822   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4986    2.1496   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.9178   -2.7610 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
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  7 10  1  0
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 17 11  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
  9 38  1  0
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 28 56  1  6
 29 57  1  0
 30 58  1  1
 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,3aS,5R,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

Traditional Name

(3S,3aS,5R,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)=C3C(=O)C=C(CO)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2C

InChI Identifier

InChI=1S/C21H28O10/c1-7-10-4-12(29-21-18(27)17(26)16(25)13(6-23)30-21)8(2)14-11(24)3-9(5-22)15(14)19(10)31-20(7)28/h3,7,10,12-13,15-19,21-23,25-27H,4-6H2,1-2H3/t7-,10-,12+,13+,15-,16+,17-,18+,19-,21+/m0/s1

InChI Key

NKRBYIJSKJPAKV-NLHHRKRESA-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
Gamma butyrolactone
Monosaccharide
Oxane
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	-0.96	ALOGPS
logP	-1.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-2.8	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	4	ChemAxon
Refractivity	104.42 m³·mol⁻¹	ChemAxon
Polarizability	43.78 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]+	201.245	32859911
AllCCS	[M+H-H2O]+	199.166	32859911
AllCCS	[M+Na]+	203.691	32859911
AllCCS	[M+NH4]+	203.149	32859911
AllCCS	[M-H]-	198.399	32859911
AllCCS	[M+Na-2H]-	198.819	32859911
AllCCS	[M+HCOO]-	199.427	32859911
DeepCCS	[M-2H]-	225.552	30932474
DeepCCS	[M+Na]+	199.96	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 H 10V, Positive-QTOF	splash10-03ml-0091600000-6aba30e3dd4b28750bf8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside H 20V, Positive-QTOF	splash10-03di-0290100000-70ad6bae2fce9cd3e1b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside H 40V, Positive-QTOF	splash10-03dj-1290000000-6484145002d3ae986e70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside H 10V, Negative-QTOF	splash10-0550-0173900000-c9b02575748b000e1014	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside H 20V, Negative-QTOF	splash10-056r-0191100000-b1e9b755188bb265cc22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside H 40V, Negative-QTOF	splash10-005a-3090000000-733c748fd214b057ec46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside H 10V, Positive-QTOF	splash10-01t9-0090200000-3df198cb3b4e78229f7b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside H 20V, Positive-QTOF	splash10-03gi-0091100000-1115a898535b9ed981f1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside H 40V, Positive-QTOF	splash10-022c-5195000000-abc49aa8874ff98f7484	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside H 10V, Negative-QTOF	splash10-000i-0030900000-04c1a3e5b7c6c7a3c876	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside H 20V, Negative-QTOF	splash10-002r-5066900000-07bd0d53f1b1355eb143	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cichorioside H 40V, Negative-QTOF	splash10-002s-1090100000-15e757d636757cae4405	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

FDB001800

KNApSAcK ID

C00029954

Chemspider ID

59696260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102476815

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 H (HMDB0302054)

MOL for HMDB0302054 (Cichorioside H)

3D MOL for HMDB0302054 (Cichorioside H)

3D SDF for HMDB0302054 (Cichorioside H)

3D-SDF for HMDB0302054 (Cichorioside H)

PDB for HMDB0302054 (Cichorioside H)

3D PDB for HMDB0302054 (Cichorioside H)

SMILES for HMDB0302054 (Cichorioside H)

INCHI for HMDB0302054 (Cichorioside H)

Structure for HMDB0302054 (Cichorioside H)

3D Structure for HMDB0302054 (Cichorioside H)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra