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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:00:29 UTC

Update Date

2022-03-07 02:55:29 UTC

HMDB ID

HMDB0037750

Secondary Accession Numbers

HMDB37750

Metabolite Identification

Common Name

Cyclokievitone hydrate

Description

Cyclokievitone hydrate belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. Cyclokievitone hydrate has been detected, but not quantified in, a few different foods, such as gram beans (Vigna mungo), lima beans (Phaseolus lunatus), and pulses. This could make cyclokievitone hydrate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclokievitone hydrate.

Structure

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


  Mrv0541 05061309592D          

 27 30  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26  8  1  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0037750
     RDKit          3D
Cyclokievitone hydrate
 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.8733   -1.1660   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -0.0267    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0151    0.4361    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.5160    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -0.6118    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -1.4452    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.5259    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -2.3699    2.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -0.7460    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    0.0886    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    0.1409    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    1.0260   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.1395   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    2.3248    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.9048   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.2425   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -0.1468   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.0379   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    0.7914    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    0.8852    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    0.2125   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8716    0.2904   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415   -0.5494   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -0.6268   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -1.3927   -2.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -0.8417    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -1.4419    1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -2.0064   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -0.8121   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -1.4913   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371    0.7645    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7368   -0.3970    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    1.3417    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -2.0357    2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -2.5429    2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    0.6796   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    2.0037   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    1.1868   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    3.0819   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.9709   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    1.4689    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -0.6148   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.3078    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    1.4689    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438    1.0571   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -1.0738   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -1.4718   -2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 13  2  1  0
 24 18  1  0
 11  5  1  0
 26  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  8 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
M  END


  Mrv0541 05061309592D          

 27 30  0  0  0  0            999 V2000
    4.6465    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 18  2  0  0  0  0
 26  8  1  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037750

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(CC1O)C1=C(C(O)=C2)C(=O)C(CO1)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7,12,16,21-24H,6,8H2,1-2H3

> <INCHI_KEY>
YBSZKJGFDYIZGI-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.3686

> <EXACT_MASS>
372.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.77344657630062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.6766921056666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.065563002006316

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.046211552362271

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3334331599985756

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
96.46879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037750
     RDKit          3D
Cyclokievitone hydrate
 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.8733   -1.1660   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -0.0267    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0151    0.4361    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.5160    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -0.6118    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -1.4452    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.5259    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -2.3699    2.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -0.7460    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    0.0886    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    0.1409    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    1.0260   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.1395   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    2.3248    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.9048   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.2425   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -0.1468   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.0379   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    0.7914    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    0.8852    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    0.2125   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8716    0.2904   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415   -0.5494   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -0.6268   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -1.3927   -2.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -0.8417    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -1.4419    1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -2.0064   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -0.8121   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -1.4913   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371    0.7645    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7368   -0.3970    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    1.3417    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -2.0357    2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -2.5429    2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    0.6796   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    2.0037   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    1.1868   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    3.0819   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.9709   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    1.4689    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -0.6148   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.3078    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    1.4689    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438    1.0571   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -1.0738   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -1.4718   -2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 13  2  1  0
 24 18  1  0
 11  5  1  0
 26  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  8 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.673   1.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.673  -0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.826   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.516   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.366   0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.746   3.437   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    9   13                                                       
CONECT    6   11   16                                                       
CONECT    7   14   15                                                       
CONECT    8   12   26                                                       
CONECT    9    3    5   21                                                  
CONECT   10    4   12   13                                                  
CONECT   11    6   15   19                                                  
CONECT   12    8   10   18                                                  
CONECT   13    5   10   22                                                  
CONECT   14    7   17   23                                                  
CONECT   15    7   11   27                                                  
CONECT   16    6   20   24                                                  
CONECT   17   14   18   19                                                  
CONECT   18   12   17   25                                                  
CONECT   19   11   17   26                                                  
CONECT   20    1    2   16   27                                             
CONECT   21    9                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   18                                                            
CONECT   26    8   19                                                       
CONECT   27   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0037750
HETATM    1  C1  UNL     1      -4.873  -1.166  -0.711  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.631  -0.027   0.276  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.015   0.436   0.696  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.865  -0.516   1.348  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.489  -0.612   1.239  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.731  -1.445   2.054  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.347  -1.526   1.942  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.286  -2.370   2.793  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.292  -0.746   0.978  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.448   0.089   0.169  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.817   0.141   0.303  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.537   1.026  -0.675  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.990   1.139  -0.449  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.261   2.325   0.224  1.00  0.00           O  
HETATM   15  O4  UNL     1       0.197   0.905  -0.795  1.00  0.00           O  
HETATM   16  C12 UNL     1       1.560   1.243  -0.340  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.242  -0.147  -0.518  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.705   0.038  -0.469  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.293   0.791   0.539  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.660   0.885   0.676  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.474   0.213  -0.215  1.00  0.00           C  
HETATM   22  O5  UNL     1       7.872   0.290  -0.110  1.00  0.00           O  
HETATM   23  C18 UNL     1       5.941  -0.549  -1.231  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.562  -0.627  -1.346  1.00  0.00           C  
HETATM   25  O6  UNL     1       4.064  -1.393  -2.383  1.00  0.00           O  
HETATM   26  C20 UNL     1       1.733  -0.842   0.750  1.00  0.00           C  
HETATM   27  O7  UNL     1       2.489  -1.442   1.523  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.256  -2.006  -0.086  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.668  -0.812  -1.414  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.947  -1.491  -1.184  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.937   0.764   1.745  1.00  0.00           H  
HETATM   32  H5  UNL     1      -6.737  -0.397   0.653  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.319   1.342   0.113  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.215  -2.036   2.812  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.234  -2.543   2.837  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.323   0.680  -1.720  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.052   2.004  -0.594  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.508   1.187  -1.465  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.880   3.082  -0.256  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.008   1.971  -1.001  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.555   1.469   0.719  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.872  -0.615  -1.366  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.673   1.308   1.242  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.115   1.469   1.490  1.00  0.00           H  
HETATM   45  H18 UNL     1       8.344   1.057  -0.591  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.578  -1.074  -1.950  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.099  -1.472  -2.596  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   13
CONECT    3   31   32   33
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7   34
CONECT    7    8    9    9
CONECT    8   35
CONECT    9   10   26
CONECT   10   11   11   15
CONECT   11   12
CONECT   12   13   36   37
CONECT   13   14   38
CONECT   14   39
CONECT   15   16
CONECT   16   17   40   41
CONECT   17   18   26   42
CONECT   18   19   19   24
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   23
CONECT   22   45
CONECT   23   24   24   46
CONECT   24   25
CONECT   25   47
CONECT   26   27   27
END

HMDB0037750
     RDKit          3D
Cyclokievitone hydrate
 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.8733   -1.1660   -0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -0.0267    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0151    0.4361    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -0.5160    1.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -0.6118    1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -1.4452    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.5259    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -2.3699    2.7931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -0.7460    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    0.0886    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    0.1409    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    1.0260   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.1395   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608    2.3248    0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.9048   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.2425   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -0.1468   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    0.0379   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    0.7914    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6598    0.8852    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4737    0.2125   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8716    0.2904   -0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9415   -0.5494   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -0.6268   -1.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -1.3927   -2.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -0.8417    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -1.4419    1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -2.0064   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -0.8121   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -1.4913   -1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9371    0.7645    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7368   -0.3970    0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    1.3417    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149   -2.0357    2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -2.5429    2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    0.6796   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    2.0037   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    1.1868   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    3.0819   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.9709   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    1.4689    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -0.6148   -1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    1.3078    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152    1.4689    1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438    1.0571   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5778   -1.0738   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -1.4718   -2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 17 26  1  0
 26 27  2  0
 13  2  1  0
 24 18  1  0
 11  5  1  0
 26  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  6 34  1  0
  8 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyclokievitone hydric acid	Generator

Chemical Formula

C₂₀H₂₀O₇

Average Molecular Weight

372.3686

Monoisotopic Molecular Weight

372.120902994

IUPAC Name

5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

Traditional Name

5-(2,4-dihydroxyphenyl)-8,13-dihydroxy-12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8-trien-6-one

CAS Registry Number

104363-15-7

SMILES

CC1(C)OC2=C(CC1O)C1=C(C(O)=C2)C(=O)C(CO1)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H20O7/c1-20(2)16(24)6-11-15(27-20)7-14(23)17-18(25)12(8-26-19(11)17)10-4-3-9(21)5-13(10)22/h3-5,7,12,16,21-24H,6,8H2,1-2H3

InChI Key

YBSZKJGFDYIZGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

8-prenylated isoflavanones

Alternative Parents

Substituents

8-prenylated isoflavanone
Pyranoisoflavonoid
Hydroxyisoflavonoid
Isoflavanol
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Chromane
Benzopyran
Aryl ketone
Aryl alkyl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037750)
Cytoplasm (HMDB: HMDB0037750)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037750)

Source

Exogenous

Exogenous (HMDB: HMDB0037750)

Food

Food (HMDB: HMDB0037750)

Pulse

Bean

Lima bean (FooDB: FOOD00133)
Gram bean (FooDB: FOOD00199)

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0037750)
Fabaceae (HMDB: HMDB0037750)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037750)
Phytoalexin (HMDB: HMDB0037750)

Industrial application

Agriculture

Pesticide (HMDB: HMDB0037750)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	2.43	ALOGPS
logP	2.68	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.47 m³·mol⁻¹	ChemAxon
Polarizability	37.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.925	31661259
DarkChem	[M-H]-	186.077	31661259
DeepCCS	[M+H]+	191.708	30932474
DeepCCS	[M-H]-	189.35	30932474
DeepCCS	[M-2H]-	223.239	30932474
DeepCCS	[M+Na]+	198.395	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.3	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	191.5	32859911
AllCCS	[M+Na-2H]-	191.5	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.02 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0317 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2255.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	146.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	112.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	659.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	553.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	854.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	439.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1472.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	377.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	305.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	216.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	95.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclokievitone hydrate	CC1(C)OC2=C(CC1O)C1=C(C(O)=C2)C(=O)C(CO1)C1=C(O)C=C(O)C=C1	4362.1	Standard polar	33892256
Cyclokievitone hydrate	CC1(C)OC2=C(CC1O)C1=C(C(O)=C2)C(=O)C(CO1)C1=C(O)C=C(O)C=C1	3337.2	Standard non polar	33892256
Cyclokievitone hydrate	CC1(C)OC2=C(CC1O)C1=C(C(O)=C2)C(=O)C(CO1)C1=C(O)C=C(O)C=C1	3702.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclokievitone hydrate,1TMS,isomer #1	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O[Si](C)(C)C	3364.4	Semi standard non polar	33892256
Cyclokievitone hydrate,1TMS,isomer #2	CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O	3361.2	Semi standard non polar	33892256
Cyclokievitone hydrate,1TMS,isomer #3	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)COC3=C2CC1O	3306.8	Semi standard non polar	33892256
Cyclokievitone hydrate,1TMS,isomer #4	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)COC3=C2CC1O	3334.2	Semi standard non polar	33892256
Cyclokievitone hydrate,2TMS,isomer #1	CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O[Si](C)(C)C	3299.7	Semi standard non polar	33892256
Cyclokievitone hydrate,2TMS,isomer #2	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)COC3=C2CC1O[Si](C)(C)C	3239.7	Semi standard non polar	33892256
Cyclokievitone hydrate,2TMS,isomer #3	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)COC3=C2CC1O[Si](C)(C)C	3213.7	Semi standard non polar	33892256
Cyclokievitone hydrate,2TMS,isomer #4	CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)COC3=C2CC1O	3247.9	Semi standard non polar	33892256
Cyclokievitone hydrate,2TMS,isomer #5	CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)COC3=C2CC1O	3228.8	Semi standard non polar	33892256
Cyclokievitone hydrate,2TMS,isomer #6	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)COC3=C2CC1O	3246.5	Semi standard non polar	33892256
Cyclokievitone hydrate,3TMS,isomer #1	CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O)COC3=C2CC1O[Si](C)(C)C	3178.6	Semi standard non polar	33892256
Cyclokievitone hydrate,3TMS,isomer #2	CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C)COC3=C2CC1O[Si](C)(C)C	3160.2	Semi standard non polar	33892256
Cyclokievitone hydrate,3TMS,isomer #3	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)COC3=C2CC1O[Si](C)(C)C	3178.9	Semi standard non polar	33892256
Cyclokievitone hydrate,3TMS,isomer #4	CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)COC3=C2CC1O	3195.2	Semi standard non polar	33892256
Cyclokievitone hydrate,4TMS,isomer #1	CC1(C)OC2=CC(O[Si](C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C)C=C4O[Si](C)(C)C)COC3=C2CC1O[Si](C)(C)C	3160.8	Semi standard non polar	33892256
Cyclokievitone hydrate,1TBDMS,isomer #1	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O[Si](C)(C)C(C)(C)C	3614.6	Semi standard non polar	33892256
Cyclokievitone hydrate,1TBDMS,isomer #2	CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O	3601.3	Semi standard non polar	33892256
Cyclokievitone hydrate,1TBDMS,isomer #3	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O	3541.9	Semi standard non polar	33892256
Cyclokievitone hydrate,1TBDMS,isomer #4	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)COC3=C2CC1O	3566.2	Semi standard non polar	33892256
Cyclokievitone hydrate,2TBDMS,isomer #1	CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O)COC3=C2CC1O[Si](C)(C)C(C)(C)C	3764.8	Semi standard non polar	33892256
Cyclokievitone hydrate,2TBDMS,isomer #2	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)COC3=C2CC1O[Si](C)(C)C(C)(C)C	3744.6	Semi standard non polar	33892256
Cyclokievitone hydrate,2TBDMS,isomer #3	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O[Si](C)(C)C(C)(C)C	3701.6	Semi standard non polar	33892256
Cyclokievitone hydrate,2TBDMS,isomer #4	CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)COC3=C2CC1O	3731.7	Semi standard non polar	33892256
Cyclokievitone hydrate,2TBDMS,isomer #5	CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O	3698.8	Semi standard non polar	33892256
Cyclokievitone hydrate,2TBDMS,isomer #6	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O	3702.5	Semi standard non polar	33892256
Cyclokievitone hydrate,3TBDMS,isomer #1	CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O)COC3=C2CC1O[Si](C)(C)C(C)(C)C	3850.2	Semi standard non polar	33892256
Cyclokievitone hydrate,3TBDMS,isomer #2	CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O[Si](C)(C)C(C)(C)C	3789.2	Semi standard non polar	33892256
Cyclokievitone hydrate,3TBDMS,isomer #3	CC1(C)OC2=CC(O)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O[Si](C)(C)C(C)(C)C	3837.3	Semi standard non polar	33892256
Cyclokievitone hydrate,3TBDMS,isomer #4	CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O	3836.4	Semi standard non polar	33892256
Cyclokievitone hydrate,4TBDMS,isomer #1	CC1(C)OC2=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C=C4O[Si](C)(C)C(C)(C)C)COC3=C2CC1O[Si](C)(C)C(C)(C)C	3969.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclokievitone hydrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-0519000000-a56b4f021f30f4c0b9b1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclokievitone hydrate GC-MS (4 TMS) - 70eV, Positive	splash10-0f6t-3060059000-a558a2a2c7dc40271573	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclokievitone hydrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 10V, Positive-QTOF	splash10-00di-0149000000-da5d4342394c504e7bf8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 20V, Positive-QTOF	splash10-0uk9-0669000000-36e9f3ae115cb476e649	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 40V, Positive-QTOF	splash10-00rb-1910000000-11478a6ac58702291d09	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 10V, Negative-QTOF	splash10-00di-0029000000-07b7545360f9b35562de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 20V, Negative-QTOF	splash10-05fr-8695000000-2df69c4061bdc4502691	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 40V, Negative-QTOF	splash10-0a4i-2930000000-ece2e3e5467844a2351f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 10V, Positive-QTOF	splash10-00di-0019000000-5eaec5fee2fbf463283e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 20V, Positive-QTOF	splash10-00dr-0289000000-79514331d2c0170d5746	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 40V, Positive-QTOF	splash10-0fk9-3469000000-340c809dea87219b983a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 10V, Negative-QTOF	splash10-00di-0009000000-41d4636c66f6a50444a9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 20V, Negative-QTOF	splash10-0fk9-0049000000-b5eacaa293f0f8e774c3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone hydrate 40V, Negative-QTOF	splash10-00m0-3395000000-7c94eaf3bfd771da40ed	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016889

KNApSAcK ID

C00020389

Chemspider ID

35014462

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752226

PDB ID

Not Available

ChEBI ID

175781

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1863411

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Cyclokievitone hydrate (HMDB0037750)

MOL for HMDB0037750 (Cyclokievitone hydrate)

3D MOL for HMDB0037750 (Cyclokievitone hydrate)

3D SDF for HMDB0037750 (Cyclokievitone hydrate)

3D-SDF for HMDB0037750 (Cyclokievitone hydrate)

PDB for HMDB0037750 (Cyclokievitone hydrate)

3D PDB for HMDB0037750 (Cyclokievitone hydrate)

SMILES for HMDB0037750 (Cyclokievitone hydrate)

INCHI for HMDB0037750 (Cyclokievitone hydrate)

Structure for HMDB0037750 (Cyclokievitone hydrate)

3D Structure for HMDB0037750 (Cyclokievitone hydrate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra