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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:02:12 UTC

Update Date

2021-09-23 06:02:12 UTC

HMDB ID

HMDB0302049

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chakasaponin VI

Description

Chakasaponin vi is a member of the class of compounds known as 2'-hydroxychalcones. 2'-hydroxychalcones are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, chakasaponin vi is considered to be a flavonoid lipid molecule. Chakasaponin vi is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Chakasaponin vi can be found in tea, which makes chakasaponin vi a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241221352D          

 29 30  0  0  0  0            999 V2000
    1.4051   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -2.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7  9  2  0  0  0  0
 27 28  2  0  0  0  0
M  END

HMDB0302049
     RDKit          3D
Chakasaponin VI
 57 58  0  0  0  0  0  0  0  0999 V2000
   -3.1650   -4.6044   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -4.0132   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -4.8352    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -2.7699   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -2.1300    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.9127    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -0.9058    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.2570    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.1566    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    1.1418   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    1.3474   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    2.5633   -0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097    0.4998   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -0.8017    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2475   -1.5966    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896   -1.0722    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606   -1.8034    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193    0.2079   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.0228   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7225    2.2814   -0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658    1.3753   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    1.3933   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    2.6518   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    3.3294    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    3.6964    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785    4.3800    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    3.4610   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.2490    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.2954    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -5.6013   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -4.0028   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -4.6850   -2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -4.8103    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -4.3802    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -5.8866   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -2.1920   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -1.8857    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.8498    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.8222    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.7744    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    2.0760   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677   -1.2771    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -2.6176    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599   -2.7741    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096    0.6722   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    3.0798   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    2.2727   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    3.3671   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    2.3896   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    3.5356    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    5.3206    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    4.6131    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    3.6914    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    3.6738   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    4.0954   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128    2.3903   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -0.4833    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22 28  2  0
 28 29  1  0
 28  6  1  0
 19 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
M  END


  Mrv0541 02241221352D          

 29 30  0  0  0  0            999 V2000
    1.4051   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    1.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -0.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490   -1.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    3.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -2.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150   -0.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7  9  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302049

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC(\C=C\C(=O)C2=CC=C(O)C=C2O)=CC(CC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+

> <INCHI_KEY>
PEKZTKWPHQWTIM-KPKJPENVSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.4874

> <EXACT_MASS>
392.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86828961809315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
7.086763342666668

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.563239718130475

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.720339614981496

> <JCHEM_PKA_STRONGEST_BASIC>
-5.917849635909989

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
121.30529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abyssinone VI

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302049
     RDKit          3D
Chakasaponin VI
 57 58  0  0  0  0  0  0  0  0999 V2000
   -3.1650   -4.6044   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -4.0132   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -4.8352    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -2.7699   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -2.1300    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.9127    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -0.9058    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.2570    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.1566    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    1.1418   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    1.3474   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    2.5633   -0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097    0.4998   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -0.8017    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2475   -1.5966    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896   -1.0722    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606   -1.8034    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193    0.2079   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.0228   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7225    2.2814   -0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658    1.3753   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    1.3933   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    2.6518   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    3.3294    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    3.6964    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785    4.3800    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    3.4610   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.2490    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.2954    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -5.6013   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -4.0028   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -4.6850   -2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -4.8103    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -4.3802    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -5.8866   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -2.1920   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -1.8857    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.8498    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.8222    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.7744    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    2.0760   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677   -1.2771    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -2.6176    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599   -2.7741    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096    0.6722   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    3.0798   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    2.2727   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    3.3671   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    2.3896   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    3.5356    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    5.3206    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    4.6131    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    3.6914    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    3.6738   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    4.0954   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128    2.3903   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -0.4833    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22 28  2  0
 28 29  1  0
 28  6  1  0
 19 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.623  -0.237   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.623   1.302   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.289  -1.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.957  -1.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.289   2.078   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.957   2.078   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.051  -0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.284  -0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.051   1.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.289   3.617   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.385  -1.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.625  -1.007   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.629   4.386   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.385  -2.552   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.959  -0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.625  -2.546   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.629   5.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.719  -3.328   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.970   6.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.295   6.702   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.059  -2.552   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.719  -4.867   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.380  -3.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.053  -1.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.714  -2.552   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.374  -4.874   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.380  -0.244   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.721  -1.013   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.055  -0.244   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11    9                                                  
CONECT    8    4   12                                                       
CONECT    9    5    7                                                       
CONECT   10    5   13                                                       
CONECT   11    7   14                                                       
CONECT   12    8   15   16                                                  
CONECT   13   10   17                                                       
CONECT   14   11   18                                                       
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   13   19   20                                                  
CONECT   18   14   21   22                                                  
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   18   23   24                                                  
CONECT   22   18                                                            
CONECT   23   21   25   26                                                  
CONECT   24   21   27                                                       
CONECT   25   23   28                                                       
CONECT   26   23                                                            
CONECT   27   24   28                                                       
CONECT   28   25   29   27                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

COMPND    HMDB0302049
HETATM    1  C1  UNL     1      -3.165  -4.604  -2.040  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.626  -4.013  -0.793  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.750  -4.835   0.085  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.911  -2.770  -0.442  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.398  -2.130   0.792  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.625  -0.913   0.420  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.254  -0.906   0.384  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.454   0.257   0.012  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.903   0.157   0.006  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.668   1.142  -0.319  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.073   1.347  -0.419  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.373   2.563  -0.811  1.00  0.00           O  
HETATM   13  C12 UNL     1       5.210   0.500  -0.179  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.116  -0.802   0.249  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.247  -1.597   0.480  1.00  0.00           C  
HETATM   16  C15 UNL     1       7.490  -1.072   0.277  1.00  0.00           C  
HETATM   17  O2  UNL     1       8.661  -1.803   0.486  1.00  0.00           O  
HETATM   18  C16 UNL     1       7.619   0.208  -0.146  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.495   1.023  -0.384  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.722   2.281  -0.802  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.266   1.375  -0.312  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.657   1.393  -0.283  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.339   2.652  -0.648  1.00  0.00           C  
HETATM   24  C21 UNL     1      -2.839   3.329   0.568  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.082   3.696   0.800  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.478   4.380   2.079  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.141   3.461  -0.212  1.00  0.00           C  
HETATM   28  C25 UNL     1      -2.322   0.249   0.083  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.707   0.295   0.105  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.583  -5.601  -1.804  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.013  -4.003  -2.445  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.367  -4.685  -2.810  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.228  -4.810   1.100  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.745  -4.380   0.120  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.699  -5.887  -0.297  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.548  -2.192  -1.094  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.267  -1.886   1.433  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.753  -2.850   1.362  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.263  -1.822   0.652  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.320  -0.774   0.283  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.064   2.076  -0.592  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.168  -1.277   0.431  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.129  -2.618   0.817  1.00  0.00           H  
HETATM   44  H15 UNL     1       8.560  -2.774   0.806  1.00  0.00           H  
HETATM   45  H16 UNL     1       8.610   0.672  -0.324  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.326   3.080  -1.054  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.240   2.273  -0.598  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.655   3.367  -1.153  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.161   2.390  -1.366  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.087   3.536   1.335  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.019   5.321   1.870  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.538   4.613   2.614  1.00  0.00           H  
HETATM   53  H24 UNL     1      -5.046   3.691   2.738  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.717   3.674  -1.229  1.00  0.00           H  
HETATM   55  H26 UNL     1      -6.035   4.095  -0.021  1.00  0.00           H  
HETATM   56  H27 UNL     1      -5.413   2.390  -0.177  1.00  0.00           H  
HETATM   57  H28 UNL     1      -4.278  -0.483   0.368  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7    7   28
CONECT    7    8   39
CONECT    8    9   21   21
CONECT    9   10   10   40
CONECT   10   11   41
CONECT   11   12   12   13
CONECT   13   14   14   19
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   18
CONECT   17   44
CONECT   18   19   19   45
CONECT   19   20
CONECT   20   46
CONECT   21   22   47
CONECT   22   23   28   28
CONECT   23   24   48   49
CONECT   24   25   25   50
CONECT   25   26   27
CONECT   26   51   52   53
CONECT   27   54   55   56
CONECT   28   29
CONECT   29   57
END

HMDB0302049
     RDKit          3D
Chakasaponin VI
 57 58  0  0  0  0  0  0  0  0999 V2000
   -3.1650   -4.6044   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -4.0132   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496   -4.8352    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -2.7699   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -2.1300    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.9127    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -0.9058    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.2570    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.1566    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    1.1418   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    1.3474   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734    2.5633   -0.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097    0.4998   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -0.8017    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2475   -1.5966    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896   -1.0722    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606   -1.8034    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193    0.2079   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    1.0228   -0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7225    2.2814   -0.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2658    1.3753   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    1.3933   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    2.6518   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8390    3.3294    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824    3.6964    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785    4.3800    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    3.4610   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.2490    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.2954    0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826   -5.6013   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -4.0028   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -4.6850   -2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -4.8103    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -4.3802    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986   -5.8866   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479   -2.1920   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -1.8857    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -2.8498    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.8222    0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3200   -0.7744    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    2.0760   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677   -1.2771    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -2.6176    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599   -2.7741    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096    0.6722   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3264    3.0798   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    2.2727   -0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550    3.3671   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607    2.3896   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    3.5356    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189    5.3206    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382    4.6131    2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    3.6914    2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    3.6738   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    4.0954   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128    2.3903   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781   -0.4833    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 22 28  2  0
 28 29  1  0
 28  6  1  0
 19 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 14 42  1  0
 15 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₄

Average Molecular Weight

392.4874

Monoisotopic Molecular Weight

392.198759384

IUPAC Name

(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

Traditional Name

abyssinone VI

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC(\C=C\C(=O)C2=CC=C(O)C=C2O)=CC(CC=C(C)C)=C1O

InChI Identifier

InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+

InChI Key

PEKZTKWPHQWTIM-KPKJPENVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Benzoyl
Resorcinol
Styrene
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

polyphenol (CHEBI:2369 )
resorcinols (CHEBI:2369 )
chalcones (CHEBI:2369 )
chalcones (C08573 )
Chalcones and dihydrochalcones (C08573 )
Chalcones and dihydrochalcones (LMPK12120038 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302049)

Not Available

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	5.18	ALOGPS
logP	7.09	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	121.31 m³·mol⁻¹	ChemAxon
Polarizability	44.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	199.028	32859911
AllCCS	[M+H-H2O]+	196.21	32859911
AllCCS	[M+Na]+	202.379	32859911
AllCCS	[M+NH4]+	201.632	32859911
AllCCS	[M-H]-	195.516	32859911
AllCCS	[M+Na-2H]-	195.436	32859911
AllCCS	[M+HCOO]-	195.516	32859911
DeepCCS	[M+H]+	191.623	30932474
DeepCCS	[M-H]-	189.265	30932474
DeepCCS	[M-2H]-	223.474	30932474
DeepCCS	[M+Na]+	198.701	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 - Chakasaponin VI 10V, Positive-QTOF	splash10-0006-0029000000-685587dd391f9df749e8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chakasaponin VI 20V, Positive-QTOF	splash10-000l-3597000000-ed58043eecd40307ad9a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chakasaponin VI 40V, Positive-QTOF	splash10-014i-9752000000-884f45954f87eba89eb6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chakasaponin VI 10V, Negative-QTOF	splash10-0006-0109000000-4654ab4d471fe6dd117c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chakasaponin VI 20V, Negative-QTOF	splash10-052f-0339000000-68843431e58c761debe5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chakasaponin VI 40V, Negative-QTOF	splash10-0a4i-8935000000-090c15982d66ac59c399	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chakasaponin VI 10V, Negative-QTOF	splash10-0006-0009000000-fc8307e58aa68e585da3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chakasaponin VI 20V, Negative-QTOF	splash10-0006-0109000000-a7109a8bc12556026be0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chakasaponin VI 40V, Negative-QTOF	splash10-0a4i-1119000000-6894188e479f0f743bc5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chakasaponin VI 10V, Positive-QTOF	splash10-003r-0091000000-2a7c72b504c5cfc24b5f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chakasaponin VI 20V, Positive-QTOF	splash10-017i-2094000000-d166cc45d8249ba62a8a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chakasaponin VI 40V, Positive-QTOF	splash10-000i-5729000000-f5ded712d18c8177fb51	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281219

PDB ID

Not Available

ChEBI ID

2369

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 Chakasaponin VI (HMDB0302049)

MOL for HMDB0302049 (Chakasaponin VI)

3D MOL for HMDB0302049 (Chakasaponin VI)

3D SDF for HMDB0302049 (Chakasaponin VI)

3D-SDF for HMDB0302049 (Chakasaponin VI)

PDB for HMDB0302049 (Chakasaponin VI)

3D PDB for HMDB0302049 (Chakasaponin VI)

SMILES for HMDB0302049 (Chakasaponin VI)

INCHI for HMDB0302049 (Chakasaponin VI)

Structure for HMDB0302049 (Chakasaponin VI)

3D Structure for HMDB0302049 (Chakasaponin VI)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra