1.0
2019-08-26 17:01:21 UTC
2019-11-26 03:24:12 UTC
FDB093519
p-coumaroyl pentose
C44H80O2
641.122
640.615831816
(1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione
(1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione
[H][C@@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)COC(=O)CCCCCCCCCCCCCCC
InChI=1S/C44H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-42(45)46-33-36(4)34(2)24-25-35(3)39-28-29-40-38-27-26-37-22-20-21-31-43(37,5)41(38)30-32-44(39,40)6/h34-41H,7-33H2,1-6H3/t34-,35-,36?,37?,38+,39-,40+,41+,43+,44-/m1/s1
JUQORKCNTTYBQT-JWMHQVRSSA-N
belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.
Hydroxycinnamic acids and derivatives
Organic compounds
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Aromatic homomonocyclic compounds
1-hydroxy-2-unsubstituted benzenoids
Acryloyl compounds
Acyloins
Alpha-diketones
Alpha-hydroxy ketones
Beta-hydroxy ketones
Enones
Fatty alcohols
Hydrocarbon derivatives
Monosaccharides
Organic oxides
Polyols
Primary alcohols
Secondary alcohols
Styrenes
1-hydroxy-2-unsubstituted benzenoid
Acryloyl-group
Acyloin
Alcohol
Alpha,beta-unsaturated ketone
Alpha-diketone
Alpha-hydroxy ketone
Aromatic homomonocyclic compound
Benzenoid
Beta-hydroxy ketone
Carbonyl group
Enone
Fatty acyl
Fatty alcohol
Hydrocarbon derivative
Hydroxycinnamic acid or derivatives
Ketone
Monocyclic benzene moiety
Monosaccharide
Organic oxide
Organic oxygen compound
Organooxygen compound
Phenol
Polyol
Primary alcohol
Secondary alcohol
Styrene
logp
-0.25
logs
-1.90
solubility
3.77e+00 g/l
logp
-0.1
pka_strongest_acidic
8.62
pka_strongest_basic
-3
iupac
(1E,5R,6S,7S)-5,6,7,8-tetrahydroxy-1-(4-hydroxyphenyl)oct-1-ene-3,4-dione
average_mass
641.122
mono_mass
640.615831816
smiles
[H][C@@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)C([H])(C)COC(=O)CCCCCCCCCCCCCCC
formula
C44H80O2
inchi
InChI=1S/C44H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-42(45)46-33-36(4)34(2)24-25-35(3)39-28-29-40-38-27-26-37-22-20-21-31-43(37,5)41(38)30-32-44(39,40)6/h34-41H,7-33H2,1-6H3/t34-,35-,36?,37?,38+,39-,40+,41+,43+,44-/m1/s1
inchikey
JUQORKCNTTYBQT-JWMHQVRSSA-N
polar_surface_area
135.29
refractivity
73.6
polarizability
29.07
rotatable_bond_count
7
acceptor_count
7
donor_count
5
physiological_charge
0
formal_charge
0
Specdb::MsMs
3609232
Specdb::MsMs
3609233
Specdb::MsMs
3609234
Specdb::MsMs
3609235
Specdb::MsMs
3609236
Specdb::MsMs
3609237
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