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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:07:58 UTC

Update Date

2022-03-07 02:54:24 UTC

HMDB ID

HMDB0035184

Secondary Accession Numbers

HMDB35184

Metabolite Identification

Common Name

Semilicoisoflavone B

Description

Semilicoisoflavone B belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Thus, semilicoisoflavone b is considered to be a flavonoid. Semilicoisoflavone B has been detected, but not quantified in, root vegetables. This could make semilicoisoflavone b a potential biomarker for the consumption of these foods. Semilicoisoflavone B 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 significant number of articles have been published on Semilicoisoflavone B.

Structure

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


  Mrv0541 05061308172D          

 26 29  0  0  0  0            999 V2000
   -1.5269   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  4  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0035184
     RDKit          3D
Semilicoisoflavone B
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.9076    0.6896   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098    0.0973    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -0.8750    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    1.1744    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    1.4031    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    0.5923    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    0.8470    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442    0.1014   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.3513   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    1.6602   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    1.9384   -0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.0223   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    1.3515   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551    0.4065   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932    0.7866   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753   -0.9131   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -1.2543   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -2.5834    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -0.3091   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.6468   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.8361   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -0.9182   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.1877   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -2.2215   -1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -0.4325   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -0.6427   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    1.5193   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7866    1.1205   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639   -0.1219   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087   -0.3401    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -1.6593    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -1.3047    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    1.7821    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    2.2094    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    1.6489    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.4648   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759    2.4100   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    1.0054    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -1.6909    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -3.3006    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.5362   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -2.8083   -2.4374 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  8 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26  2  1  0
 25  6  1  0
 20  9  1  0
 19 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
  7 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 22 41  1  0
 24 42  1  0
M  END


  Mrv0541 05061308172D          

 26 29  0  0  0  0            999 V2000
   -1.5269   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16  8  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  4  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 18  2  0  0  0  0
 25  9  1  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035184

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(O)C=C(C=C2C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3

> <INCHI_KEY>
LWZACZCRAUQSLH-UHFFFAOYSA-N

> <FORMULA>
C20H16O6

> <MOLECULAR_WEIGHT>
352.3374

> <EXACT_MASS>
352.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.371464643151775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.9774957916666667

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.888480785852547

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.606502172009067

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822135418042659

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
96.07629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
semilicoisoflavone B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035184
     RDKit          3D
Semilicoisoflavone B
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.9076    0.6896   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098    0.0973    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -0.8750    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    1.1744    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    1.4031    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    0.5923    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    0.8470    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442    0.1014   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.3513   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    1.6602   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    1.9384   -0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.0223   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    1.3515   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551    0.4065   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932    0.7866   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753   -0.9131   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -1.2543   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -2.5834    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -0.3091   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.6468   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.8361   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -0.9182   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.1877   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -2.2215   -1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -0.4325   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -0.6427   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    1.5193   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7866    1.1205   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639   -0.1219   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087   -0.3401    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -1.6593    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -1.3047    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    1.7821    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    2.2094    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    1.6489    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.4648   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759    2.4100   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    1.0054    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -1.6909    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -3.3006    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.5362   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -2.8083   -2.4374 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  8 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26  2  1  0
 25  6  1  0
 20  9  1  0
 19 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
  7 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 22 41  1  0
 24 42  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      -2.850  -6.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.860  -8.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4   10                                                       
CONECT    4    3   20                                                       
CONECT    5   10   11                                                       
CONECT    6   11   15                                                       
CONECT    7   12   14                                                       
CONECT    8   12   16                                                       
CONECT    9   13   25                                                       
CONECT   10    3    5   19                                                  
CONECT   11    5    6   13                                                  
CONECT   12    7    8   21                                                  
CONECT   13    9   11   18                                                  
CONECT   14    7   17   22                                                  
CONECT   15    6   19   23                                                  
CONECT   16    8   17   25                                                  
CONECT   17   14   16   18                                                  
CONECT   18   13   17   24                                                  
CONECT   19   10   15   26                                                  
CONECT   20    1    2    4   26                                             
CONECT   21   12                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   18                                                            
CONECT   25    9   16                                                       
CONECT   26   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0035184
HETATM    1  C1  UNL     1      -5.908   0.690  -0.599  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.910   0.097   0.390  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.655  -0.875   1.299  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.334   1.174   1.205  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.040   1.403   1.225  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.120   0.592   0.435  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.755   0.847   0.467  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.144   0.101  -0.266  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.593   0.351  -0.249  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.022   1.660  -0.350  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.284   1.938  -0.340  1.00  0.00           O  
HETATM   12  C11 UNL     1       4.201   1.022  -0.237  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.561   1.351  -0.229  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.555   0.407  -0.121  1.00  0.00           C  
HETATM   15  O2  UNL     1       7.893   0.787  -0.118  1.00  0.00           O  
HETATM   16  C14 UNL     1       6.175  -0.913  -0.018  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.839  -1.254  -0.024  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.433  -2.583   0.079  1.00  0.00           O  
HETATM   19  C16 UNL     1       3.847  -0.309  -0.132  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.510  -0.647  -0.139  1.00  0.00           C  
HETATM   21  O4  UNL     1       2.146  -1.836  -0.046  1.00  0.00           O  
HETATM   22  C18 UNL     1      -0.363  -0.918  -1.042  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.731  -1.188  -1.086  1.00  0.00           C  
HETATM   24  O5  UNL     1      -2.240  -2.221  -1.874  1.00  0.00           O  
HETATM   25  C20 UNL     1      -2.613  -0.432  -0.347  1.00  0.00           C  
HETATM   26  O6  UNL     1      -3.984  -0.643  -0.342  1.00  0.00           O  
HETATM   27  H1  UNL     1      -5.360   1.519  -1.115  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.787   1.121  -0.086  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.164  -0.122  -1.310  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.009  -0.340   2.198  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.907  -1.659   1.607  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.497  -1.305   0.734  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.977   1.782   1.791  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.670   2.209   1.842  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.329   1.649   1.074  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.282   2.465  -0.439  1.00  0.00           H  
HETATM   37  H11 UNL     1       5.776   2.410  -0.314  1.00  0.00           H  
HETATM   38  H12 UNL     1       8.391   1.005   0.711  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.911  -1.691   0.069  1.00  0.00           H  
HETATM   40  H14 UNL     1       5.136  -3.301   0.159  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.291  -1.536  -1.638  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.637  -2.808  -2.437  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   25
CONECT    7    8   35
CONECT    8    9   22   22
CONECT    9   10   10   20
CONECT   10   11   36
CONECT   11   12
CONECT   12   13   13   19
CONECT   13   14   37
CONECT   14   15   16   16
CONECT   15   38
CONECT   16   17   39
CONECT   17   18   19   19
CONECT   18   40
CONECT   19   20
CONECT   20   21   21
CONECT   22   23   41
CONECT   23   24   25   25
CONECT   24   42
CONECT   25   26
END

HMDB0035184
     RDKit          3D
Semilicoisoflavone B
 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.9076    0.6896   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098    0.0973    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -0.8750    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342    1.1744    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    1.4031    1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    0.5923    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554    0.8470    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442    0.1014   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.3513   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    1.6602   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    1.9384   -0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013    1.0223   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    1.3515   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5551    0.4065   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8932    0.7866   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753   -0.9131   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -1.2543   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -2.5834    0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -0.3091   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -0.6468   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.8361   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -0.9182   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -1.1877   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404   -2.2215   -1.8739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -0.4325   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -0.6427   -0.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    1.5193   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7866    1.1205   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1639   -0.1219   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0087   -0.3401    2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9074   -1.6593    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4967   -1.3047    0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    1.7821    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705    2.2094    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    1.6489    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.4648   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759    2.4100   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    1.0054    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -1.6909    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -3.3006    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.5362   -1.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -2.8083   -2.4374 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  8 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26  2  1  0
 25  6  1  0
 20  9  1  0
 19 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
  7 35  1  0
 10 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 18 40  1  0
 22 41  1  0
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7,8'-Trihydroxy-2',2'-dimethyl-2'H-(3,6')bi(1-benzopyranyl)-4-one	ChEBI
5,7-Dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one	ChEBI
5,7-Dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one, 9ci	HMDB

Chemical Formula

C₂₀H₁₆O₆

Average Molecular Weight

352.3374

Monoisotopic Molecular Weight

352.094688244

IUPAC Name

5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-4H-chromen-4-one

Traditional Name

semilicoisoflavone B

CAS Registry Number

129280-33-7

SMILES

CC1(C)OC2=C(O)C=C(C=C2C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3

InChI Key

LWZACZCRAUQSLH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

7-hydroxyisoflavones (CHEBI:69093 )
Isoflavonoids (LMPK12050248 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035184)

Cellular substructure

Membrane (HMDB: HMDB0035184)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035184)

Source

Exogenous

Food

Food (HMDB: HMDB0035184)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0035184)

Not Available

Nutrient (HMDB: HMDB0035184)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	131 - 134 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.22 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	0.014 g/L	ALOGPS
logP	4.03	ALOGPS
logP	3.98	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.08 m³·mol⁻¹	ChemAxon
Polarizability	36.37 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
DeepCCS	[M+H]+	179.944	30932474
DeepCCS	[M-H]-	177.586	30932474
DeepCCS	[M-2H]-	211.755	30932474
DeepCCS	[M+Na]+	187.314	30932474
AllCCS	[M+H]+	184.1	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	187.2	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	184.2	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	183.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Semilicoisoflavone B	CC1(C)OC2=C(O)C=C(C=C2C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O	4553.6	Standard polar	33892256
Semilicoisoflavone B	CC1(C)OC2=C(O)C=C(C=C2C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O	3154.7	Standard non polar	33892256
Semilicoisoflavone B	CC1(C)OC2=C(O)C=C(C=C2C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O	3444.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Semilicoisoflavone B,1TMS,isomer #1	CC1(C)C=CC2=CC(C3=COC4=CC(O)=CC(O)=C4C3=O)=CC(O[Si](C)(C)C)=C2O1	3462.4	Semi standard non polar	33892256
Semilicoisoflavone B,1TMS,isomer #2	CC1(C)C=CC2=CC(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)=CC(O)=C2O1	3529.5	Semi standard non polar	33892256
Semilicoisoflavone B,1TMS,isomer #3	CC1(C)C=CC2=CC(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)=CC(O)=C2O1	3480.8	Semi standard non polar	33892256
Semilicoisoflavone B,2TMS,isomer #1	CC1(C)C=CC2=CC(C3=COC4=CC(O[Si](C)(C)C)=CC(O)=C4C3=O)=CC(O[Si](C)(C)C)=C2O1	3311.3	Semi standard non polar	33892256
Semilicoisoflavone B,2TMS,isomer #2	CC1(C)C=CC2=CC(C3=COC4=CC(O)=CC(O[Si](C)(C)C)=C4C3=O)=CC(O[Si](C)(C)C)=C2O1	3285.6	Semi standard non polar	33892256
Semilicoisoflavone B,2TMS,isomer #3	CC1(C)C=CC2=CC(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)=CC(O)=C2O1	3385.7	Semi standard non polar	33892256
Semilicoisoflavone B,3TMS,isomer #1	CC1(C)C=CC2=CC(C3=COC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4C3=O)=CC(O[Si](C)(C)C)=C2O1	3258.5	Semi standard non polar	33892256
Semilicoisoflavone B,1TBDMS,isomer #1	CC1(C)C=CC2=CC(C3=COC4=CC(O)=CC(O)=C4C3=O)=CC(O[Si](C)(C)C(C)(C)C)=C2O1	3716.0	Semi standard non polar	33892256
Semilicoisoflavone B,1TBDMS,isomer #2	CC1(C)C=CC2=CC(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)=CC(O)=C2O1	3760.7	Semi standard non polar	33892256
Semilicoisoflavone B,1TBDMS,isomer #3	CC1(C)C=CC2=CC(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)=CC(O)=C2O1	3731.1	Semi standard non polar	33892256
Semilicoisoflavone B,2TBDMS,isomer #1	CC1(C)C=CC2=CC(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4C3=O)=CC(O[Si](C)(C)C(C)(C)C)=C2O1	3846.1	Semi standard non polar	33892256
Semilicoisoflavone B,2TBDMS,isomer #2	CC1(C)C=CC2=CC(C3=COC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)=CC(O[Si](C)(C)C(C)(C)C)=C2O1	3818.4	Semi standard non polar	33892256
Semilicoisoflavone B,2TBDMS,isomer #3	CC1(C)C=CC2=CC(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)=CC(O)=C2O1	3935.7	Semi standard non polar	33892256
Semilicoisoflavone B,3TBDMS,isomer #1	CC1(C)C=CC2=CC(C3=COC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4C3=O)=CC(O[Si](C)(C)C(C)(C)C)=C2O1	3993.9	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 - Semilicoisoflavone B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kg9-0119000000-8d00fdb2e50968e35239	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semilicoisoflavone B GC-MS (3 TMS) - 70eV, Positive	splash10-0uka-3470980000-1b5f0ba21a60212de991	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Semilicoisoflavone B 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 - Semilicoisoflavone B LC-ESI-qTof , Positive-QTOF	splash10-0udr-0924000000-541f95e522f789bbe85d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Semilicoisoflavone B , positive-QTOF	splash10-0udi-0963000000-9f6ee82b783e69122f21	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 10V, Positive-QTOF	splash10-0udi-0009000000-3f3de34df4b5a74ebde4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 20V, Positive-QTOF	splash10-0udi-0019000000-c28f18c9ca9a8d700688	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 40V, Positive-QTOF	splash10-0uxr-8493000000-25a45378961c7afec066	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 10V, Negative-QTOF	splash10-0udi-0009000000-c7415421688b22d46944	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 20V, Negative-QTOF	splash10-0udi-0009000000-da58e46edb928d67d4a7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 40V, Negative-QTOF	splash10-001u-1494000000-13981daf6706ba6a6657	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 10V, Positive-QTOF	splash10-0udi-0009000000-2baef9d2edd9c62c0a8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 20V, Positive-QTOF	splash10-0udi-0009000000-7f3def361fa2c349efca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 40V, Positive-QTOF	splash10-0bvl-2069000000-5f21251fcced2b7065a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 10V, Negative-QTOF	splash10-0udi-0009000000-78324e07357128bd13cf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 20V, Negative-QTOF	splash10-0udi-0009000000-9a9d803ab0a1013a0050	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Semilicoisoflavone B 40V, Negative-QTOF	splash10-0a4i-0059000000-9108cbadcce6aa7f7a9d	2021-09-25	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

FDB013827

KNApSAcK ID

C00009880

Chemspider ID

4587677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5481948

PDB ID

Not Available

ChEBI ID

69093

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848231

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 Semilicoisoflavone B (HMDB0035184)

MOL for HMDB0035184 (Semilicoisoflavone B)

3D MOL for HMDB0035184 (Semilicoisoflavone B)

3D SDF for HMDB0035184 (Semilicoisoflavone B)

3D-SDF for HMDB0035184 (Semilicoisoflavone B)

PDB for HMDB0035184 (Semilicoisoflavone B)

3D PDB for HMDB0035184 (Semilicoisoflavone B)

SMILES for HMDB0035184 (Semilicoisoflavone B)

INCHI for HMDB0035184 (Semilicoisoflavone B)

Structure for HMDB0035184 (Semilicoisoflavone B)

3D Structure for HMDB0035184 (Semilicoisoflavone B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra