1.0
2010-04-08 22:05:37 UTC
2020-02-24 19:10:40 UTC
FDB003029
5-Heneicosyl-1,3-benzenediol
Constituent of wheat bran. 5-Heneicosyl-1,3-benzenediol is found in many foods, some of which are breakfast cereal, oat, rye bread, and cereals and cereal products.
1,3-benzenediol, 5-heneicosyl-
5-Heneicosylresorcinol
C27H48O2
404.6688
404.36543078
5-henicosylbenzene-1,3-diol
5-henicosylbenzene-1,3-diol
70110-59-7
CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3
BLHLKJLSYHEOGY-UHFFFAOYSA-N
belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
Resorcinols
Organic compounds
Benzenoids
Phenols
Benzenediols
Aromatic homomonocyclic compounds
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Benzene and substituted derivatives
Hydrocarbon derivatives
Organooxygen compounds
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Aromatic homomonocyclic compound
Hydrocarbon derivative
Monocyclic benzene moiety
Organic oxygen compound
Organooxygen compound
Resorcinol
logp
9.78
logs
-6.90
solubility
5.06e-05 g/l
melting_point
Mp 99.5-100.5°
logp
10.77
pka_strongest_acidic
9.36
pka_strongest_basic
-5.7
iupac
5-henicosylbenzene-1,3-diol
average_mass
404.6688
mono_mass
404.36543078
smiles
CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1
formula
C27H48O2
inchi
InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3
inchikey
BLHLKJLSYHEOGY-UHFFFAOYSA-N
polar_surface_area
40.46
refractivity
127.08
polarizability
55.16
rotatable_bond_count
20
acceptor_count
2
donor_count
2
physiological_charge
0
formal_charge
0
Specdb::CMs
10639
Specdb::CMs
42316
Specdb::CMs
160017
Specdb::MsMs
74874
Specdb::MsMs
74875
Specdb::MsMs
74876
Specdb::MsMs
134391
Specdb::MsMs
134392
Specdb::MsMs
134393
Specdb::MsMs
2410753
Specdb::MsMs
2410754
Specdb::MsMs
2410755
Specdb::MsMs
2554723
Specdb::MsMs
2554724
Specdb::MsMs
2554725
HMDB31035
#<Reference:0x0000555676309db0>
Amaranth
Type 1
specific
Amaranthus
3564
Annual wild rice
Type 1
specific
Zizania aquatica
75727
Barley
Type 1
specific
Hordeum vulgare
4513
1.189869
1.189869257
1.189869257
mg/100 g
Breakfast cereal
Type 2
specific
49.239999
92.767997742
5.712000132
mg/100 g
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
9.823288
19.29102069
0.355555561
mg/100 g
Corn
Type 1
specific
Zea mays
4577
0.0
0.0
0.0
mg/100 g
Flour
Type 2
specific
Hard wheat
Type 1
specific
Triticum durum
4567
11.909841
23.819682381
0.0
mg/100 g
Milk and milk products
Unknown
generic
Millet
Type 1
specific
Panicum miliaceum
4540
Oat
Type 1
specific
Avena sativa
4498
0.0
0.0
0.0
mg/100 g
Oriental wheat
Type 1
specific
Triticum turanicum
376534
Pasta
Type 2
specific
6.874092
11.948183537
1.799999952
mg/100 g
Quinoa
Type 1
specific
Chenopodium quinoa
63459
Red rice
Type 1
specific
Oryza rufipogon
4529
Rice
Type 1
specific
Oryza sativa
4530
0.0
0.0
0.0
mg/100 g
Rye
Type 1
specific
Secale cereale
4550
9.292338
16.178975114
2.405700048
mg/100 g
Rye bread
Type 2
specific
14.637
14.636999818
14.636999818
mg/100 g
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
Wheat bread
Type 2
specific
5.4345
10.869000038
0.0
mg/100 g
Wild rice
Type 1
specific
Zizania
15949