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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:45:29 UTC

Update Date

2022-03-07 02:53:56 UTC

HMDB ID

HMDB0033983

Secondary Accession Numbers

HMDB33983

Metabolite Identification

Common Name

Cyclokievitone

Description

Cyclokievitone belongs to the class of organic compounds known as 8-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 8-position. Thus, cyclokievitone is considered to be a flavonoid. Cyclokievitone has been detected, but not quantified in, several different foods, such as yellow wax beans (Phaseolus vulgaris), pulses, lima beans (Phaseolus lunatus), green beans (Phaseolus vulgaris), and scarlet beans (Phaseolus coccineus). This could make cyclokievitone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclokievitone.

Structure

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

Cyclokievitone
  Mrv1652309271700152D          

 26 29  0  0  1  0            999 V2000
    5.9776    0.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764   -1.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    1.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2400    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1540   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8668   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -1.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  1  0  0  0
  7 20  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END

HMDB0033983
     RDKit          3D
Cyclokievitone
 44 47  0  0  0  0  0  0  0  0999 V2000
    5.8742   -0.0105   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    0.3484    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    0.7315    2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    1.4949    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    1.4142   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.1823   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -0.9184    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -2.0867    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -2.2221   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -3.4128   -0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -1.1196   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    0.0761   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    1.1002   -1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.2641   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    0.0304   -1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    0.0256   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    1.2542   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785    1.3425    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859    0.2550    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    0.3896    1.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -0.9443    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -1.0768   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -2.2901   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.1600   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -2.2808   -1.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -0.7999    0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -0.9168    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -0.0697   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.8210    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    1.6826    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -0.0120    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    0.8106    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    2.4152    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.2600   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -2.9664    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -3.5674   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    2.1038   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    1.5494   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    0.1846   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    2.1532   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    2.3046    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -0.3292    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234   -1.8465    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -3.1388   -0.9240 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
  7 26  1  0
 26  2  1  0
 12  6  1  0
 22 16  1  0
 24 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
M  END

Cyclokievitone
  Mrv1652309271700152D          

 26 29  0  0  1  0            999 V2000
    5.9776    0.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604    0.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679   -1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -1.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764   -1.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250   -0.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    1.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2400    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2400   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7250    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    2.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1540   -0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8668   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1475   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -1.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  1  0  0  0
  7 20  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033983

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=CC(O)=C3C(=O)C(COC3=C2C=C1)C1=CC=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3

> <INCHI_KEY>
AWLFGFDTGPLHKG-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25644814272329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.6282815159999995

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.285242992107456

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.666998985405836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6328361189457

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
96.06989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclokievitone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033983
     RDKit          3D
Cyclokievitone
 44 47  0  0  0  0  0  0  0  0999 V2000
    5.8742   -0.0105   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    0.3484    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    0.7315    2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    1.4949    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    1.4142   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.1823   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -0.9184    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -2.0867    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -2.2221   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -3.4128   -0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -1.1196   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    0.0761   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    1.1002   -1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.2641   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    0.0304   -1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    0.0256   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    1.2542   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785    1.3425    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859    0.2550    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    0.3896    1.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -0.9443    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -1.0768   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -2.2901   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.1600   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -2.2808   -1.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -0.7999    0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -0.9168    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -0.0697   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.8210    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    1.6826    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -0.0120    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    0.8106    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    2.4152    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.2600   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -2.9664    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -3.5674   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    2.1038   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    1.5494   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    0.1846   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    2.1532   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    2.3046    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -0.3292    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234   -1.8465    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -3.1388   -0.9240 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
  7 26  1  0
 26  2  1  0
 12  6  1  0
 22 16  1  0
 24 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
M  END

HEADER    PROTEIN                                 27-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Cyclokievitone                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-17         0                                  
HETATM    1  O   UNK     0      11.158   1.799   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.713   1.756   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.140  -2.927   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.448  -2.874   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.876  -3.697   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.553  -0.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.700   3.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.781   0.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.781  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.553   1.008   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.448   1.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.158  -1.387   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.114   0.976   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.884  -1.371   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.090   4.162   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.448  -1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.473   3.350   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.114  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.925   4.691   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.160   3.355   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.221  -0.606   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.878  -2.911   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.551  -1.381   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.209  -3.686   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.545  -2.921   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.541  -3.676   0.000  0.00  0.00           O+0
CONECT    1    8   10                                                       
CONECT    2    7   13                                                       
CONECT    3   12                                                            
CONECT    4   16                                                            
CONECT    5   25                                                            
CONECT    6   10   12   14                                                  
CONECT    7    2   15   19   20                                             
CONECT    8    1    9   11                                                  
CONECT    9    8   12   16                                                  
CONECT   10    1    6                                                       
CONECT   11    8   13   17                                                  
CONECT   12    3    6    9                                                  
CONECT   13    2   11   18                                                  
CONECT   14    6   21   22                                                  
CONECT   15    7   17                                                       
CONECT   16    4    9   18                                                  
CONECT   17   11   15                                                       
CONECT   18   13   16                                                       
CONECT   19    7                                                            
CONECT   20    7                                                            
CONECT   21   14   23                                                       
CONECT   22   14   24   26                                                  
CONECT   23   21   25                                                       
CONECT   24   22   25                                                       
CONECT   25    5   23   24                                                  
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0033983
HETATM    1  C1  UNL     1       5.874  -0.010  -0.014  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.612   0.348   0.796  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.046   0.731   2.189  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.962   1.495   0.111  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.745   1.414  -0.406  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.010   0.182  -0.306  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.547  -0.918   0.323  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.818  -2.087   0.397  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.541  -2.222  -0.139  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.141  -3.413  -0.029  1.00  0.00           O  
HETATM   11  C10 UNL     1       0.018  -1.120  -0.766  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.756   0.076  -0.842  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.070   1.100  -1.505  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.330   1.264  -1.184  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.135   0.030  -1.485  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.360   0.026  -0.673  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.731   1.254  -0.103  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.879   1.343   0.632  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.686   0.255   0.832  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.830   0.390   1.579  1.00  0.00           O  
HETATM   21  C18 UNL     1      -5.333  -0.944   0.282  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.167  -1.077  -0.477  1.00  0.00           C  
HETATM   23  O4  UNL     1      -3.832  -2.290  -1.021  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.288  -1.160  -1.449  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.554  -2.281  -1.968  1.00  0.00           O  
HETATM   26  O6  UNL     1       3.810  -0.800   0.855  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.357  -0.917   0.380  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.609  -0.070  -1.090  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.589   0.821   0.106  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.573   1.683   2.505  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.780  -0.012   2.964  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.174   0.811   2.234  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.516   2.415   0.043  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.269   2.260  -0.912  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.216  -2.966   0.888  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.048  -3.567  -0.353  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.725   2.104  -1.774  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.357   1.549  -0.112  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.445   0.185  -2.592  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.143   2.153  -0.241  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.140   2.305   1.064  1.00  0.00           H  
HETATM   42  H16 UNL     1      -7.482  -0.329   1.786  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.923  -1.846   0.400  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.367  -3.139  -0.924  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4   26
CONECT    3   30   31   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7    7   12
CONECT    7    8   26
CONECT    8    9    9   35
CONECT    9   10   11
CONECT   10   36
CONECT   11   12   12   24
CONECT   12   13
CONECT   13   14
CONECT   14   15   37   38
CONECT   15   16   24   39
CONECT   16   17   17   22
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   23
CONECT   23   44
CONECT   24   25   25
END

HMDB0033983
     RDKit          3D
Cyclokievitone
 44 47  0  0  0  0  0  0  0  0999 V2000
    5.8742   -0.0105   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    0.3484    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0462    0.7315    2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    1.4949    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    1.4142   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.1823   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -0.9184    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -2.0867    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -2.2221   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -3.4128   -0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180   -1.1196   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    0.0761   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    1.1002   -1.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.2641   -1.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    0.0304   -1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    0.0256   -0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    1.2542   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785    1.3425    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6859    0.2550    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    0.3896    1.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329   -0.9443    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -1.0768   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -2.2901   -1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.1600   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -2.2808   -1.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -0.7999    0.8547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -0.9168    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6090   -0.0697   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.8210    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    1.6826    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -0.0120    2.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    0.8106    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    2.4152    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.2600   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -2.9664    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -3.5674   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    2.1038   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3566    1.5494   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    0.1846   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    2.1532   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    2.3046    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4819   -0.3292    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9234   -1.8465    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -3.1388   -0.9240 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 15 24  1  0
 24 25  2  0
  7 26  1  0
 26  2  1  0
 12  6  1  0
 22 16  1  0
 24 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1'',2''-Dehydrocyclokievitone	HMDB
3-(2,4-Dihydroxyphenyl)-2,3-dihydro-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9ci	HMDB

Chemical Formula

C₂₀H₁₈O₆

Average Molecular Weight

354.3533

Monoisotopic Molecular Weight

354.110338308

IUPAC Name

3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one

Traditional Name

cyclokievitone

CAS Registry Number

74175-82-9

SMILES

CC1(C)OC2=CC(O)=C3C(=O)C(COC3=C2C=C1)C1=CC=C(O)C=C1O

InChI Identifier

InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)8-15(23)17-18(24)13(9-25-19(12)17)11-4-3-10(21)7-14(11)22/h3-8,13,21-23H,9H2,1-2H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoflavanones (CHEBI:4019 )
isoflavanones (C10207 )
Isoflavonoids (C10207 )
Isoflavonoids (LMPK12050493 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033983)

Cellular substructure

Membrane (HMDB: HMDB0033983)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033983)

Source

Exogenous

Food

Food (HMDB: HMDB0033983)

Pulse

Bean

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0033983)
Fabaceae (HMDB: HMDB0033983)

Process

Not Available

Role

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	4.94 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	3.5	ALOGPS
logP	3.63	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.07 m³·mol⁻¹	ChemAxon
Polarizability	36.26 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]+	183.368	31661259
DarkChem	[M-H]-	182.95	31661259
DeepCCS	[M+H]+	181.135	30932474
DeepCCS	[M-H]-	178.729	30932474
DeepCCS	[M-2H]-	213.102	30932474
DeepCCS	[M+Na]+	188.297	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.2	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	187.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclokievitone	CC1(C)OC2=CC(O)=C3C(=O)C(COC3=C2C=C1)C1=CC=C(O)C=C1O	4259.5	Standard polar	33892256
Cyclokievitone	CC1(C)OC2=CC(O)=C3C(=O)C(COC3=C2C=C1)C1=CC=C(O)C=C1O	3174.9	Standard non polar	33892256
Cyclokievitone	CC1(C)OC2=CC(O)=C3C(=O)C(COC3=C2C=C1)C1=CC=C(O)C=C1O	3422.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclokievitone,1TMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OCC(C2=CC=C(O)C=C2O)C3=O)O1	3208.5	Semi standard non polar	33892256
Cyclokievitone,1TMS,isomer #2	CC1(C)C=CC2=C(C=C(O)C3=C2OCC(C2=CC=C(O[Si](C)(C)C)C=C2O)C3=O)O1	3157.7	Semi standard non polar	33892256
Cyclokievitone,1TMS,isomer #3	CC1(C)C=CC2=C(C=C(O)C3=C2OCC(C2=CC=C(O)C=C2O[Si](C)(C)C)C3=O)O1	3105.5	Semi standard non polar	33892256
Cyclokievitone,2TMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OCC(C2=CC=C(O[Si](C)(C)C)C=C2O)C3=O)O1	3068.9	Semi standard non polar	33892256
Cyclokievitone,2TMS,isomer #2	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OCC(C2=CC=C(O)C=C2O[Si](C)(C)C)C3=O)O1	3059.0	Semi standard non polar	33892256
Cyclokievitone,2TMS,isomer #3	CC1(C)C=CC2=C(C=C(O)C3=C2OCC(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C3=O)O1	3036.4	Semi standard non polar	33892256
Cyclokievitone,3TMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C)C3=C2OCC(C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C3=O)O1	2998.3	Semi standard non polar	33892256
Cyclokievitone,1TBDMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OCC(C2=CC=C(O)C=C2O)C3=O)O1	3446.8	Semi standard non polar	33892256
Cyclokievitone,1TBDMS,isomer #2	CC1(C)C=CC2=C(C=C(O)C3=C2OCC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C3=O)O1	3408.0	Semi standard non polar	33892256
Cyclokievitone,1TBDMS,isomer #3	CC1(C)C=CC2=C(C=C(O)C3=C2OCC(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3365.6	Semi standard non polar	33892256
Cyclokievitone,2TBDMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OCC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C3=O)O1	3593.1	Semi standard non polar	33892256
Cyclokievitone,2TBDMS,isomer #2	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OCC(C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3548.5	Semi standard non polar	33892256
Cyclokievitone,2TBDMS,isomer #3	CC1(C)C=CC2=C(C=C(O)C3=C2OCC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3539.5	Semi standard non polar	33892256
Cyclokievitone,3TBDMS,isomer #1	CC1(C)C=CC2=C(C=C(O[Si](C)(C)C(C)(C)C)C3=C2OCC(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C3=O)O1	3705.4	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 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0918000000-8bb552f798878973f2d4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclokievitone GC-MS (3 TMS) - 70eV, Positive	splash10-0pi1-2290450000-7967e00c2405a2f38a88	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclokievitone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclokievitone 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 10V, Positive-QTOF	splash10-0a4i-0139000000-2959f9c5d663f64ce16e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone 20V, Positive-QTOF	splash10-0cki-1779000000-a9888803e31401760c58	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone 40V, Positive-QTOF	splash10-014r-4930000000-da1c93e03cd7567f2fad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone 10V, Negative-QTOF	splash10-0udi-0019000000-da6759113e9aedaf7428	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone 20V, Negative-QTOF	splash10-0udi-0359000000-306ce9e150dce00e2e6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone 40V, Negative-QTOF	splash10-0a4i-3920000000-68b3f9eab5cc0965d46d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone 10V, Positive-QTOF	splash10-0a4i-0029000000-3f31991c9a87d69f2c28	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone 20V, Positive-QTOF	splash10-0a4i-0159000000-b4c4c5293475c699016e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone 40V, Positive-QTOF	splash10-00li-0893000000-2e0d5cc7b7a40f521407	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone 10V, Negative-QTOF	splash10-0udi-0009000000-b3503695056246b53ddc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone 20V, Negative-QTOF	splash10-0w29-0009000000-03bded540bdc9f31af98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclokievitone 40V, Negative-QTOF	splash10-0900-0169000000-14baaba70a02d09fec7b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

156777

PDB ID

Not Available

ChEBI ID

4019

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839621

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 (HMDB0033983)

MOL for HMDB0033983 (Cyclokievitone)

3D MOL for HMDB0033983 (Cyclokievitone)

3D SDF for HMDB0033983 (Cyclokievitone)

3D-SDF for HMDB0033983 (Cyclokievitone)

PDB for HMDB0033983 (Cyclokievitone)

3D PDB for HMDB0033983 (Cyclokievitone)

SMILES for HMDB0033983 (Cyclokievitone)

INCHI for HMDB0033983 (Cyclokievitone)

Structure for HMDB0033983 (Cyclokievitone)

3D Structure for HMDB0033983 (Cyclokievitone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra