1.0
2019-08-26 17:01:28 UTC
2019-11-26 03:24:12 UTC
FDB093522
caffeoyl hexose
C46H78O2
663.128
662.600181752
(2E)-3-(3,4-dihydroxyphenyl)-1-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one
(2E)-3-(3,4-dihydroxyphenyl)-1-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]3(C)CC[C@]21[H]
InChI=1S/C46H78O2/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/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15-/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
DWTYTVTUGPAKRN-MRDGGECFSA-N
logp
-0.65
logs
-1.50
solubility
1.08e+01 g/l
logp
-0.83
pka_strongest_acidic
8.84
pka_strongest_basic
-3
iupac
(2E)-3-(3,4-dihydroxyphenyl)-1-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one
average_mass
663.128
mono_mass
662.600181752
smiles
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CC[C@@]([H])(C)C(C)C)[C@@]3(C)CC[C@]21[H]
formula
C46H78O2
inchi
InChI=1S/C46H78O2/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/h12-13,15-16,26,35-37,39-43H,8-11,14,17-25,27-34H2,1-7H3/b13-12-,16-15-/t36-,37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
inchikey
DWTYTVTUGPAKRN-MRDGGECFSA-N
polar_surface_area
167.91
refractivity
80.19
polarizability
32.38
rotatable_bond_count
4
acceptor_count
9
donor_count
7
physiological_charge
0
formal_charge
0
Specdb::MsMs
3609250
Specdb::MsMs
3609251
Specdb::MsMs
3609252
Specdb::MsMs
3609253
Specdb::MsMs
3609254
Specdb::MsMs
3609255
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