1.0
2011-09-21 00:27:45 UTC
2015-07-21 06:57:38 UTC
FDB023302
Cinnavalininate
Cinnavalininate is an intermediate in the tryptophan metabolic pathway [Kegg: C05640]. It is generated from 3-hydroxyanthranilate via the enzyme catalase (EC:1.11.1.6). [HMDB]
2-Amino-3-oxo-3H-phenoxazin-1,9-dicarboxylic acid
2-Amino-3H-phenoxazin-one-1,9-dicarboxylic acid
Cinnabarinate
Cinnabarinic acid
Cinnavalininic acid
C14H8N2O6
300.2231
300.038235998
2-amino-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid
cinnabarinic acid
606-59-7
NC1=C(C(O)=O)C2=NC3=C(C=CC=C3OC2=CC1=O)C(O)=O
InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)
FSBKJYLVDRVPTK-UHFFFAOYSA-N
belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.
Phenoxazines
Organic compounds
Organoheterocyclic compounds
Benzoxazines
Phenoxazines
Aromatic heteropolycyclic compounds
Amino acids
Azacyclic compounds
Benzenoids
Carboxylic acids
Cyclic ketones
Dicarboxylic acids and derivatives
Heteroaromatic compounds
Hydrocarbon derivatives
Organic oxides
Organopnictogen compounds
Oxacyclic compounds
Primary amines
Vinylogous amides
Amine
Amino acid
Amino acid or derivatives
Aromatic heteropolycyclic compound
Azacycle
Benzenoid
Carboxylic acid
Carboxylic acid derivative
Cyclic ketone
Dicarboxylic acid or derivatives
Heteroaromatic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Oxacycle
Phenoxazine
Primary amine
Vinylogous amide
phenoxazine
Solid
logp
0.70
logs
-3.31
solubility
1.46e-01 g/l
logp
0.44
pka_strongest_acidic
2.37
pka_strongest_basic
-1.7
iupac
2-amino-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid
average_mass
300.2231
mono_mass
300.038235998
smiles
NC1=C(C(O)=O)C2=NC3=C(C=CC=C3OC2=CC1=O)C(O)=O
formula
C14H8N2O6
inchi
InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)
inchikey
FSBKJYLVDRVPTK-UHFFFAOYSA-N
polar_surface_area
139.28
refractivity
76.9
polarizability
27.38
rotatable_bond_count
2
acceptor_count
8
donor_count
3
physiological_charge
-2
formal_charge
0
Tryptophan Metabolism
SMP00063
map00380
Specdb::CMs
25286
Specdb::CMs
38706
Specdb::CMs
133571
Specdb::CMs
141305
Specdb::NmrOneD
258368
Specdb::NmrOneD
258369
Specdb::NmrOneD
258370
Specdb::NmrOneD
258371
Specdb::NmrOneD
258372
Specdb::NmrOneD
258373
Specdb::NmrOneD
258374
Specdb::NmrOneD
258375
Specdb::NmrOneD
258376
Specdb::NmrOneD
258377
Specdb::NmrOneD
258378
Specdb::NmrOneD
258379
Specdb::NmrOneD
258380
Specdb::NmrOneD
258381
Specdb::NmrOneD
258382
Specdb::NmrOneD
258383
Specdb::NmrOneD
258384
Specdb::NmrOneD
258385
Specdb::NmrOneD
258386
Specdb::NmrOneD
258387
Specdb::MsMs
28934
Specdb::MsMs
28935
Specdb::MsMs
28936
Specdb::MsMs
35492
Specdb::MsMs
35493
Specdb::MsMs
35494
Specdb::MsMs
2367385
Specdb::MsMs
2367386
Specdb::MsMs
2367387
Specdb::MsMs
2598634
Specdb::MsMs
2598635
Specdb::MsMs
2598636
HMDB04078
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