2.0
2015-07-13 12:31:44 -0600
2015-07-23 12:07:41 -0600
ECMDB23991
M2MDB006112
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
(2E,4Z)-4-(L-Alanin-3-yl)-2-hydroxy-6-oxohexa-2,4-dienoate
(2E,4Z)-4-(L-Alanin-3-yl)-2-hydroxy-6-oxohexa-2,4-dienoic acid
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconic acid 6-semialdehyde
C9H11NO6
229.188
229.058637078
(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid
(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid
N[C@@H](C\C(=C\C=O)\C=C(\O)C(O)=O)C(O)=O
InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1
FNEGJFDTWWXQES-QTWONPPNSA-N
logp
-2.70
logs
-2.46
solubility
7.86e-01 g/l
logp
-3.7
pka_strongest_acidic
1.75
pka_strongest_basic
9.26
iupac
(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid
average_mass
229.188
mono_mass
229.058637078
smiles
N[C@@H](C\C(=C\C=O)\C=C(\O)C(O)=O)C(O)=O
formula
C9H11NO6
inchi
InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1
inchikey
FNEGJFDTWWXQES-QTWONPPNSA-N
polar_surface_area
137.92
refractivity
54.27
polarizability
20.26
rotatable_bond_count
6
acceptor_count
7
donor_count
4
physiological_charge
-1
formal_charge
0
Tyrosine metabolism
ec00350
Specdb::CMs
1084799
Specdb::NmrOneD
296095
Specdb::NmrOneD
296096
Specdb::NmrOneD
296097
Specdb::NmrOneD
296098
Specdb::NmrOneD
296099
Specdb::NmrOneD
296100
Specdb::NmrOneD
296101
Specdb::NmrOneD
296102
Specdb::NmrOneD
296103
Specdb::NmrOneD
296104
Specdb::NmrOneD
296105
Specdb::NmrOneD
296106
Specdb::NmrOneD
296107
Specdb::NmrOneD
296108
Specdb::NmrOneD
296109
Specdb::NmrOneD
296110
Specdb::NmrOneD
296111
Specdb::NmrOneD
296112
Specdb::NmrOneD
296113
Specdb::NmrOneD
296114
Specdb::MsMs
27479
Specdb::MsMs
27480
Specdb::MsMs
27481
Specdb::MsMs
34037
Specdb::MsMs
34038
Specdb::MsMs
34039
C04796
3,4-Dihydroxy-L-phenylalanine + Oxygen <> 4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde
R02075