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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:00:56 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034213

Secondary Accession Numbers

HMDB34213

Metabolite Identification

Common Name

Kievitone

Description

Kievitone 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, kievitone is considered to be a flavonoid. Kievitone has been detected, but not quantified in, several different foods, such as pulses, adzuki beans (Vigna angularis), mung beans (Vigna radiata), green beans (Phaseolus vulgaris), and black-eyed peas (Vigna unguiculata ssp. unguiculata). This could make kievitone a potential biomarker for the consumption of these foods. Kievitone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Kievitone.

Structure

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

Kievitone
  Mrv1652309281723292D          

 26 28  0  0  1  0            999 V2000
    5.1955    0.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -2.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944   -2.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    2.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    2.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 11 13  2  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0034213
     RDKit          3D
Kievitone
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.0041   -1.4014   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.5319    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    0.6230    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -0.8496    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -0.1295    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    0.3536   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    1.4843   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    2.1529   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    1.8486   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.1415   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    1.5582   -2.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    0.0236   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -0.3504   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -1.4996    0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.7234    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -1.5173   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -0.6443    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.3201    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.1599    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    1.0534    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620    1.8981    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7061    0.1083   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -0.7353   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637   -1.6433   -1.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -0.8089   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -0.9312   -2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138   -2.0371    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -2.0115   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.7759   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    1.4337    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    0.2203    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    1.0534    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -1.7374   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.7787    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.7315    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    2.9871   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.7292   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    1.1207   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -2.8456    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -1.2681    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -2.4810   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    0.4321    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    1.9006    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5985    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6271    0.0026   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -2.3281   -1.7697 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  2  0
 13  6  1  0
 23 17  1  0
 25 12  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
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
M  END

Kievitone
  Mrv1652309281723292D          

 26 28  0  0  1  0            999 V2000
    5.1955    0.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -2.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944   -2.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6526   -2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290   -0.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3718   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3655   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0290    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    2.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    2.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 11 13  2  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034213

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3

> <INCHI_KEY>
MERHMOCEIBOOMA-UHFFFAOYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.3692

> <EXACT_MASS>
356.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69143171786884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
4.152659791666666

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.940918209839648

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.66464296974757

> <JCHEM_PKA_STRONGEST_BASIC>
-4.926771890286203

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
97.90019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kievitone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034213
     RDKit          3D
Kievitone
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.0041   -1.4014   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.5319    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    0.6230    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -0.8496    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -0.1295    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    0.3536   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    1.4843   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    2.1529   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    1.8486   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.1415   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    1.5582   -2.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    0.0236   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -0.3504   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -1.4996    0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.7234    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -1.5173   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -0.6443    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.3201    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.1599    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    1.0534    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620    1.8981    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7061    0.1083   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -0.7353   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637   -1.6433   -1.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -0.8089   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -0.9312   -2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138   -2.0371    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -2.0115   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.7759   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    1.4337    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    0.2203    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    1.0534    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -1.7374   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.7787    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.7315    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    2.9871   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.7292   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    1.1207   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -2.8456    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -1.2681    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -2.4810   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    0.4321    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    1.9006    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5985    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6271    0.0026   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -2.3281   -1.7697 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  2  0
 13  6  1  0
 23 17  1  0
 25 12  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
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
M  END

HEADER    PROTEIN                                 28-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Kievitone                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-SEP-17         0                                  
HETATM    1  O   UNK     0       9.698   0.951   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.680  -3.775   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       6.988  -3.722   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.320   0.898   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.082  -4.524   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      16.416  -4.545   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.093  -1.444   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.093   0.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.321  -1.412   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.698  -2.236   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.321   0.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.424  -2.219   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.988   0.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.988  -2.182   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.988   2.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.654   0.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.418  -3.759   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.654  -1.412   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.761  -1.454   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.654   3.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.749  -4.534   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.091  -2.229   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.085  -3.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.654   4.748   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.320   5.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.988   5.518   0.000  0.00  0.00           C+0
CONECT    1    8   11                                                       
CONECT    2   10                                                            
CONECT    3   14                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   23                                                            
CONECT    7    8   10   12                                                  
CONECT    8    1    7                                                       
CONECT    9   10   11   14                                                  
CONECT   10    2    7    9                                                  
CONECT   11    1    9   13                                                  
CONECT   12    7   17   19                                                  
CONECT   13   11   15   16                                                  
CONECT   14    3    9   18                                                  
CONECT   15   13   20                                                       
CONECT   16    4   13   18                                                  
CONECT   17    5   12   21                                                  
CONECT   18   14   16                                                       
CONECT   19   12   22                                                       
CONECT   20   15   24                                                       
CONECT   21   17   23                                                       
CONECT   22   19   23                                                       
CONECT   23    6   21   22                                                  
CONECT   24   20   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0034213
HETATM    1  C1  UNL     1       6.004  -1.401  -0.145  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.969  -0.532   0.537  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.519   0.623   1.276  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.694  -0.850   0.431  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.558  -0.129   1.019  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.599   0.354  -0.006  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.885   1.484  -0.751  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.060   2.153  -0.499  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.955   1.849  -1.692  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.229   1.142  -1.917  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.121   1.558  -2.871  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.498   0.024  -1.174  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.436  -0.350  -0.219  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.077  -1.500   0.496  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.262  -1.723   0.896  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.284  -1.517  -0.185  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.430  -0.644   0.213  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.361   0.320   1.196  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.430   1.160   1.495  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.610   1.053   0.807  1.00  0.00           C  
HETATM   21  O4  UNL     1      -6.662   1.898   1.118  1.00  0.00           O  
HETATM   22  C18 UNL     1      -5.706   0.108  -0.170  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.626  -0.735  -0.465  1.00  0.00           C  
HETATM   24  O5  UNL     1      -4.864  -1.643  -1.462  1.00  0.00           O  
HETATM   25  C20 UNL     1      -1.667  -0.809  -1.357  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.152  -0.931  -2.491  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.514  -2.037   0.597  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.533  -2.011  -0.935  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.783  -0.776  -0.628  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.825   1.434   1.476  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.986   0.220   2.200  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.375   1.053   0.676  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.451  -1.737  -0.154  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.908   0.779   1.561  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.009  -0.732   1.781  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.340   2.987  -1.001  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.171   2.729  -2.276  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.971   1.121  -3.055  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.284  -2.846   1.112  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.559  -1.268   1.831  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.645  -2.481  -0.592  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.434   0.432   1.745  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.351   1.901   2.264  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.638   2.599   1.820  1.00  0.00           H  
HETATM   45  H19 UNL     1      -6.627   0.003  -0.730  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.239  -2.328  -1.770  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    4
CONECT    3   30   31   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   36
CONECT    9   10   10   37
CONECT   10   11   12
CONECT   11   38
CONECT   12   13   13   25
CONECT   13   14
CONECT   14   15
CONECT   15   16   39   40
CONECT   16   17   25   41
CONECT   17   18   18   23
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   22
CONECT   21   44
CONECT   22   23   23   45
CONECT   23   24
CONECT   24   46
CONECT   25   26   26
END

HMDB0034213
     RDKit          3D
Kievitone
 46 48  0  0  0  0  0  0  0  0999 V2000
    6.0041   -1.4014   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.5319    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186    0.6230    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -0.8496    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -0.1295    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    0.3536   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    1.4843   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602    2.1529   -0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    1.8486   -1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    1.1415   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205    1.5582   -2.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    0.0236   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -0.3504   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -1.4996    0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.7234    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2839   -1.5173   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -0.6443    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.3201    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.1599    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097    1.0534    0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6620    1.8981    1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7061    0.1083   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -0.7353   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637   -1.6433   -1.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672   -0.8089   -1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -0.9312   -2.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138   -2.0371    0.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329   -2.0115   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7830   -0.7759   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    1.4337    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    0.2203    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    1.0534    0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -1.7374   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082    0.7787    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.7315    1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    2.9871   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    2.7292   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    1.1207   -3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -2.8456    1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -1.2681    1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -2.4810   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    0.4321    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506    1.9006    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    2.5985    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6271    0.0026   -0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394   -2.3281   -1.7697 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 16 25  1  0
 25 26  2  0
 13  6  1  0
 23 17  1  0
 25 12  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
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2,4-Dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ci	HMDB
Phaseolus substance II	HMDB
Vignatin	HMDB

Chemical Formula

C₂₀H₂₀O₆

Average Molecular Weight

356.3692

Monoisotopic Molecular Weight

356.125988372

IUPAC Name

3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

kievitone

CAS Registry Number

40105-60-0

SMILES

CC(C)=CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxyisoflavanone (CHEBI:16832 )
isoflavanones (C01590 )
Isoflavonoids (C01590 )
Isoflavonoids (LMPK12050479 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034213)
Cell membrane (HMDB: HMDB0034213)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034213)

Source

Exogenous

Exogenous (HMDB: HMDB0034213)

Food

Food (HMDB: HMDB0034213)

Pulse

Bean

Pea

Black-eyed pea (FooDB: FOOD00523)
Cowpea (FooDB: FOOD00202)

Pulses (FooDB: FOOD00867)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034213)
Fabaceae (HMDB: HMDB0034213)

Process

Not Available

Role

Biological role

Industrial application

Agriculture

Pesticide

Fungicide (HMDB: HMDB0034213)

Pesticide (HMDB: HMDB0034213)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	639.60 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	3.18 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.600 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	2.99	ALOGPS
logP	4.15	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.9 m³·mol⁻¹	ChemAxon
Polarizability	36.69 Å³	ChemAxon
Number of Rings	3	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]+	184.018	31661259
DarkChem	[M-H]-	179.618	31661259
DeepCCS	[M+H]+	187.291	30932474
DeepCCS	[M-H]-	184.933	30932474
DeepCCS	[M-2H]-	219.18	30932474
DeepCCS	[M+Na]+	194.662	30932474
AllCCS	[M+H]+	186.0	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.8	32859911
AllCCS	[M+Na]+	189.7	32859911
AllCCS	[M-H]-	187.1	32859911
AllCCS	[M+Na-2H]-	186.9	32859911
AllCCS	[M+HCOO]-	186.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kievitone	CC(C)=CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	4377.3	Standard polar	33892256
Kievitone	CC(C)=CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	3274.1	Standard non polar	33892256
Kievitone	CC(C)=CCC1=C2OCC(C(=O)C2=C(O)C=C1O)C1=C(O)C=C(O)C=C1	3430.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kievitone,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3262.4	Semi standard non polar	33892256
Kievitone,1TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3208.4	Semi standard non polar	33892256
Kievitone,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3224.5	Semi standard non polar	33892256
Kievitone,1TMS,isomer #4	CC(C)=CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3222.8	Semi standard non polar	33892256
Kievitone,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3169.8	Semi standard non polar	33892256
Kievitone,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3151.4	Semi standard non polar	33892256
Kievitone,2TMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3172.2	Semi standard non polar	33892256
Kievitone,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3103.0	Semi standard non polar	33892256
Kievitone,2TMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3109.5	Semi standard non polar	33892256
Kievitone,2TMS,isomer #6	CC(C)=CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3131.8	Semi standard non polar	33892256
Kievitone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O)C2=O	3078.9	Semi standard non polar	33892256
Kievitone,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C)C2=O	3089.8	Semi standard non polar	33892256
Kievitone,3TMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3087.2	Semi standard non polar	33892256
Kievitone,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3057.0	Semi standard non polar	33892256
Kievitone,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C2=O	3058.7	Semi standard non polar	33892256
Kievitone,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3522.6	Semi standard non polar	33892256
Kievitone,1TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3465.8	Semi standard non polar	33892256
Kievitone,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3472.4	Semi standard non polar	33892256
Kievitone,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3479.7	Semi standard non polar	33892256
Kievitone,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O)C2=O	3651.3	Semi standard non polar	33892256
Kievitone,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3678.8	Semi standard non polar	33892256
Kievitone,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3664.7	Semi standard non polar	33892256
Kievitone,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3607.9	Semi standard non polar	33892256
Kievitone,2TBDMS,isomer #5	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3589.9	Semi standard non polar	33892256
Kievitone,2TBDMS,isomer #6	CC(C)=CCC1=C(O)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3620.9	Semi standard non polar	33892256
Kievitone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O)C2=O	3753.2	Semi standard non polar	33892256
Kievitone,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3726.4	Semi standard non polar	33892256
Kievitone,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3771.4	Semi standard non polar	33892256
Kievitone,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3748.5	Semi standard non polar	33892256
Kievitone,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C2=C1OCC(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C2=O	3898.4	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 - Kievitone GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-3519000000-da2fbf88884ce450dacf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kievitone GC-MS (4 TMS) - 70eV, Positive	splash10-0fir-2040049000-acf25239ce602f7d7b4f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kievitone 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kievitone 6V, Positive-QTOF	splash10-066r-0908000000-ac5a1b5a11ad45b629c0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kievitone 6V, Negative-QTOF	splash10-0670-0695000000-fdca1f6722088a1e91e7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kievitone 6V, Negative-QTOF	splash10-0a4r-0719000000-24427df99d27a8f74848	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kievitone 6V, Positive-QTOF	splash10-0pbi-0519000000-1a952bf325e790cb7aad	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kievitone 6V, Positive-QTOF	splash10-066r-0908000000-8b29fbc9ae9ccb1ef85d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kievitone 6V, Negative-QTOF	splash10-0002-0292000000-6f9d77477e5ef4d9de2d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Kievitone 6V, Positive-QTOF	splash10-0pbi-0519000000-509a0c0735c77eaf74a3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 10V, Positive-QTOF	splash10-0a4i-0129000000-d1b882cd2681756e738e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 20V, Positive-QTOF	splash10-0l70-3869000000-1063d83e3b9621bbf071	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 40V, Positive-QTOF	splash10-014r-3911000000-5c02aabd4e5e8e2882c4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 10V, Negative-QTOF	splash10-0a4i-0109000000-f06e5345ef8f8de68374	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 20V, Negative-QTOF	splash10-0a4i-0947000000-ddbfd90b5c91692e7c6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 40V, Negative-QTOF	splash10-0a4i-3910000000-2166b37c455e5fb8d0af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 10V, Negative-QTOF	splash10-0a4i-0009000000-0a6526e745d11b23421e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 20V, Negative-QTOF	splash10-0a4i-0139000000-43a4e25dbc7fc7fb8e75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 40V, Negative-QTOF	splash10-001c-5963000000-0d75ead344fa37e07a3a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 10V, Positive-QTOF	splash10-0pba-0229000000-ca8448be9458beb4da9b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 20V, Positive-QTOF	splash10-0k9i-1839000000-a24e4ac95d74cc286a32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kievitone 40V, Positive-QTOF	splash10-00kr-2941000000-1af114de843f03030af1	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

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

119269

PDB ID

Not Available

ChEBI ID

16832

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1051621

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 Kievitone (HMDB0034213)

MOL for HMDB0034213 (Kievitone)

3D MOL for HMDB0034213 (Kievitone)

3D SDF for HMDB0034213 (Kievitone)

3D-SDF for HMDB0034213 (Kievitone)

PDB for HMDB0034213 (Kievitone)

3D PDB for HMDB0034213 (Kievitone)

SMILES for HMDB0034213 (Kievitone)

INCHI for HMDB0034213 (Kievitone)

Structure for HMDB0034213 (Kievitone)

3D Structure for HMDB0034213 (Kievitone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra