1.0
2019-08-26 17:00:04 UTC
2019-11-26 03:24:12 UTC
FDB093489
isoleucine betaine
C27H30O14
578.523
578.163555646
3-methyl-2-(trimethylazaniumyl)pentanoate
3-methyl-2-(trimethylammonio)pentanoate
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C=C2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25-,26+,27-/m0/s1
BGPMMCPSTAYIEL-UTKQBPCESA-N
belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Isoleucine and derivatives
Organic compounds
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Aliphatic acyclic compounds
Alpha amino acids
Amines
Carbonyl compounds
Carboxylic acid salts
Carboxylic acids
Hydrocarbon derivatives
Methyl-branched fatty acids
Monocarboxylic acids and derivatives
Organic oxides
Organic salts
Organopnictogen compounds
Tetraalkylammonium salts
Aliphatic acyclic compound
Alpha-amino acid
Amine
Branched fatty acid
Carbonyl group
Carboxylic acid
Carboxylic acid salt
Fatty acid
Fatty acyl
Hydrocarbon derivative
Isoleucine or derivatives
Methyl-branched fatty acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic salt
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Quaternary ammonium salt
Tetraalkylammonium salt
logp
-2.05
logs
-3.72
solubility
4.35e-02 g/l
logp
-2.6
pka_strongest_acidic
2.69
iupac
3-methyl-2-(trimethylazaniumyl)pentanoate
average_mass
578.523
mono_mass
578.163555646
smiles
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C3=C(OC(=CC3=O)C3=CC=C(O)C=C3)C=C2O)[C@H](O)[C@H](O)[C@H]1O
formula
C27H30O14
inchi
InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/t9-,16+,19-,20+,22+,23-,24+,25-,26+,27-/m0/s1
inchikey
BGPMMCPSTAYIEL-UTKQBPCESA-N
polar_surface_area
40.13
refractivity
70.91
polarizability
19.52
rotatable_bond_count
4
acceptor_count
2
donor_count
0
physiological_charge
0
formal_charge
0
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