1.0
2012-01-13 17:25:55 UTC
2015-07-21 07:01:15 UTC
FDB029807
3',4',7-Trihydroxyisoflavan
A polyphenol metabolite detected in biological fluids [PhenolExplorer]
C15H14O4
258.2693
258.089208936
4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,2-diol
4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,2-diol
OC1=CC=C2CC(COC2=C1)C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O4/c16-12-3-1-10-5-11(8-19-15(10)7-12)9-2-4-13(17)14(18)6-9/h1-4,6-7,11,16-18H,5,8H2
BXUZHRKORIBRMQ-UHFFFAOYSA-N
logp
2.24
logs
-3.51
solubility
7.97e-02 g/l
logp
2.89
pka_strongest_acidic
9.26
pka_strongest_basic
-4.9
iupac
4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,2-diol
average_mass
258.2693
mono_mass
258.089208936
smiles
OC1=CC=C2CC(COC2=C1)C1=CC(O)=C(O)C=C1
formula
C15H14O4
inchi
InChI=1S/C15H14O4/c16-12-3-1-10-5-11(8-19-15(10)7-12)9-2-4-13(17)14(18)6-9/h1-4,6-7,11,16-18H,5,8H2
inchikey
BXUZHRKORIBRMQ-UHFFFAOYSA-N
polar_surface_area
69.92
refractivity
70.94
polarizability
27.16
rotatable_bond_count
1
acceptor_count
4
donor_count
3
physiological_charge
0
formal_charge
0
Specdb::CMs
23407
Specdb::CMs
47436
Specdb::CMs
147876
Specdb::MsMs
317914
Specdb::MsMs
317915
Specdb::MsMs
317916
Specdb::MsMs
364522
Specdb::MsMs
364523
Specdb::MsMs
364524
Specdb::MsMs
2373258
Specdb::MsMs
2373259
Specdb::MsMs
2373260
Specdb::MsMs
2565893
Specdb::MsMs
2565894
Specdb::MsMs
2565895
HMDB41652
#<Reference:0x000055567622fea8>