1.0
2019-08-26 17:01:30 UTC
2019-11-26 03:24:12 UTC
FDB093523
5,5'-diferulic acid
C46H80O2
665.144
664.615831816
(2E)-3-{2',6-dihydroxy-3',5-dimethoxy-5'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-yl}prop-2-enoic acid
(2E)-3-{2',6-dihydroxy-3',5-dimethoxy-5'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-yl}prop-2-enoic acid
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]4(C)CC[C@]23[H])C1
InChI=1S/C46H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,35-43H,8-11,14,17-34H2,1-7H3/b13-12-,16-15-/t36-,37-,38+,39+,40+,41-,42+,43+,45+,46-/m1/s1
IIQFKRBREITLMD-SXANICSDSA-N
belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Biphenyls and derivatives
Organic compounds
Benzenoids
Benzene and substituted derivatives
Biphenyls and derivatives
Aromatic homomonocyclic compounds
Acryloyl compounds
Alkyl aryl ethers
Anisoles
Carboxylic acids
Cinnamic acids
Coumaric acids and derivatives
Enones
Hydrocarbon derivatives
Hydroxycinnamic acids
Ketones
Methoxybenzenes
Methoxyphenols
Monocarboxylic acids and derivatives
Organic oxides
Phenoxy compounds
Styrenes
Acryloyl-group
Alkyl aryl ether
Alpha,beta-unsaturated ketone
Anisole
Aromatic homomonocyclic compound
Biphenyl
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Enone
Ether
Hydrocarbon derivative
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Ketone
Methoxybenzene
Methoxyphenol
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Phenol
Phenol ether
Phenoxy compound
Styrene
logp
3.08
logs
-4.78
solubility
6.37e-03 g/l
logp
3.35
pka_strongest_acidic
3.61
pka_strongest_basic
-4.4
iupac
(2E)-3-{2',6-dihydroxy-3',5-dimethoxy-5'-[(1E)-3-oxobut-1-en-1-yl]-[1,1'-biphenyl]-3-yl}prop-2-enoic acid
average_mass
665.144
mono_mass
664.615831816
smiles
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)[C@@]([H])(CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]4(C)CC[C@]23[H])C1
formula
C46H80O2
inchi
InChI=1S/C46H80O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h12-13,15-16,35-43H,8-11,14,17-34H2,1-7H3/b13-12-,16-15-/t36-,37-,38+,39+,40+,41-,42+,43+,45+,46-/m1/s1
inchikey
IIQFKRBREITLMD-SXANICSDSA-N
polar_surface_area
113.29
refractivity
105.64
polarizability
40.59
rotatable_bond_count
7
acceptor_count
7
donor_count
3
physiological_charge
-1
formal_charge
0
Specdb::MsMs
3609256
Specdb::MsMs
3609257
Specdb::MsMs
3609258
Specdb::MsMs
3609259
Specdb::MsMs
3609260
Specdb::MsMs
3609261
Amaranth
Type 1
specific
Amaranthus
3564
Annual wild rice
Type 1
specific
Zizania aquatica
75727
Barley
Type 1
specific
Hordeum vulgare
4513
Breakfast cereal
Type 2
specific
Bulgur
Type 2
specific
Cereals and cereal products
Unknown
generic
Common buckwheat
Type 1
specific
Fagopyrum esculentum
3617
Common wheat
Type 1
specific
Triticum aestivum
4565
Corn
Type 1
specific
Zea mays
4577
Flour
Type 2
specific
Hard wheat
Type 1
specific
Triticum durum
4567
Millet
Type 1
specific
Panicum miliaceum
4540
Oat
Type 1
specific
Avena sativa
4498
Oriental wheat
Type 1
specific
Triticum turanicum
376534
Quinoa
Type 1
specific
Chenopodium quinoa
63459
Red rice
Type 1
specific
Oryza rufipogon
4529
Rice
Type 1
specific
Oryza sativa
4530
Rye
Type 1
specific
Secale cereale
4550
Sorghum
Type 1
specific
Sorghum bicolor
4558
Soy bean
Type 1
specific
Glycine max
3847
Spelt
Type 1
specific
Triticum spelta
58933
Tartary buckwheat
Type 1
specific
Fagopyrum tataricum
62330
Teff
Type 1
specific
Eragrostis tef
110835
Triticale
Type 1
specific
X Triticosecale rimpaui
Wheat
Type 1
specific
Triticum
4564
Wild rice
Type 1
specific
Zizania
15949