1.0
2011-09-21 00:12:00 UTC
2015-07-21 06:57:09 UTC
FDB022315
Vanillactic acid
Vanillactic acid is an acidic catecholamine metabolite present in normal human urine (PMID 7524950), in normal human CSF (PMID 7914240), and increased in the CSF of newborns with neonatal epileptic encephalopathy mimicking aromatic L-amino acid decarboxylase deficiency (PMID 12200739) [HMDB]
α,4-dihydroxy-3-methoxybenzenepropanoate
α,4-dihydroxy-3-methoxybenzenepropanoic acid
3-(3-Methoxy-4-hydroxyphenyl)lactate
3-(3-Methoxy-4-hydroxyphenyl)lactic acid
3-(4-hydroxy-3-methoxyphenyl)-Lactate
3-(4-hydroxy-3-methoxyphenyl)-Lactic acid
3-(4-Hydroxy-3-methoxyphenyl)lactate
3-(4-Hydroxy-3-methoxyphenyl)lactic acid
3-Methoxy-4-hydroxyphenyllactate
3-Methoxy-4-hydroxyphenyllactic acid
4-hydroxy-3-methoxyphenyllactic acid
b-(4-Hydroxy-3-methoxyphenyl)lactate
b-(4-Hydroxy-3-methoxyphenyl)lactic acid
beta-(4-Hydroxy-3-methoxyphenyl)lactate
beta-(4-Hydroxy-3-methoxyphenyl)lactic acid
Vanillactate
Vanillactic acid
Vanillylactate
Vanillylactic acid
Vanillyllactate
Vanillyllactic acid
VLA
C10H12O5
212.1993
212.068473494
2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
vanillactic acid
2475-56-1
COC1=CC(CC(O)C(O)=O)=CC=C1O
InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)
SVYIZYRTOYHQRE-UHFFFAOYSA-N
belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
Phenylpropanoic acids
Organic compounds
Phenylpropanoids and polyketides
Phenylpropanoic acids
Aromatic homomonocyclic compounds
1-hydroxy-2-unsubstituted benzenoids
Alkyl aryl ethers
Alpha hydroxy acids and derivatives
Anisoles
Carbonyl compounds
Carboxylic acids
Hydrocarbon derivatives
Methoxybenzenes
Methoxyphenols
Monocarboxylic acids and derivatives
Organic oxides
Phenoxy compounds
Secondary alcohols
1-hydroxy-2-unsubstituted benzenoid
3-phenylpropanoic-acid
Alcohol
Alkyl aryl ether
Alpha-hydroxy acid
Anisole
Aromatic homomonocyclic compound
Benzenoid
Carbonyl group
Carboxylic acid
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Hydroxy acid
Methoxybenzene
Methoxyphenol
Monocarboxylic acid or derivatives
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organooxygen compound
Phenol
Phenol ether
Phenoxy compound
Secondary alcohol
a small molecule
Solid
logp
1.08
logs
-1.69
solubility
4.30e+00 g/l
logp
0.72
pka_strongest_acidic
3.37
pka_strongest_basic
-3.8
iupac
2-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
average_mass
212.1993
mono_mass
212.068473494
smiles
COC1=CC(CC(O)C(O)=O)=CC=C1O
formula
C10H12O5
inchi
InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)
inchikey
SVYIZYRTOYHQRE-UHFFFAOYSA-N
polar_surface_area
86.99
refractivity
51.9
polarizability
20.58
rotatable_bond_count
4
acceptor_count
5
donor_count
3
physiological_charge
-1
formal_charge
0
Specdb::NmrTwoD
1543
Specdb::CMs
16437
Specdb::CMs
37841
Specdb::CMs
152292
Specdb::CMs
1081592
Specdb::CMs
1081593
Specdb::CMs
1081595
Specdb::CMs
1081597
Specdb::CMs
1081599
Specdb::CMs
1081601
Specdb::CMs
1081602
Specdb::CMs
1081604
Specdb::CMs
1081606
Specdb::CMs
1081608
Specdb::CMs
1081609
Specdb::CMs
1081611
Specdb::CMs
1081613
Specdb::NmrOneD
1602
Specdb::NmrOneD
21042
Specdb::NmrOneD
21043
Specdb::NmrOneD
21044
Specdb::NmrOneD
21045
Specdb::NmrOneD
21046
Specdb::NmrOneD
21047
Specdb::NmrOneD
21048
Specdb::NmrOneD
21049
Specdb::NmrOneD
21050
Specdb::NmrOneD
21051
Specdb::NmrOneD
21052
Specdb::NmrOneD
21053
Specdb::NmrOneD
21054
Specdb::NmrOneD
21055
Specdb::NmrOneD
21056
Specdb::NmrOneD
21057
Specdb::NmrOneD
21058
Specdb::NmrOneD
21059
Specdb::NmrOneD
21060
Specdb::NmrOneD
21061
Specdb::MsMs
1300
Specdb::MsMs
1301
Specdb::MsMs
1302
Specdb::MsMs
302329
Specdb::MsMs
302330
Specdb::MsMs
302331
Specdb::MsMs
345031
Specdb::MsMs
345032
Specdb::MsMs
345033
Specdb::MsMs
2389175
Specdb::MsMs
2389176
Specdb::MsMs
2389177
Specdb::MsMs
2573477
Specdb::MsMs
2573478
Specdb::MsMs
2573479
HMDB00913
#<Reference:0x0000555675859488>
#<Reference:0x00005556758592d0>
#<Reference:0x0000555675859118>
#<Reference:0x0000555675858f60>
#<Reference:0x0000555675858da8>
#<Reference:0x0000555675858bf0>
#<Reference:0x0000555675858a38>
#<Reference:0x0000555675858830>
#<Reference:0x0000555675858678>
#<Reference:0x00005556758584c0>
#<Reference:0x0000555675858308>
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823