1.0 2010-04-08 22:09:48 UTC 2018-05-28 23:31:26 UTC FDB011751 O-Demethylfonsecin Pigment from a mutant of Aspergillus fonsecaeus also known as Aspergillus carbonarius. De-O-methylfonsecin YWA 1 C14H12O6 276.2415 276.063388116 2,5,6,8-tetrahydroxy-2-methyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one 2,5,6,8-tetrahydroxy-2-methyl-3H-naphtho[2,3-b]pyran-4-one CC1(O)CC(=O)C2=C(O)C3=C(O)C=C(O)C=C3C=C2O1 InChI=1S/C14H12O6/c1-14(19)5-9(17)12-10(20-14)3-6-2-7(15)4-8(16)11(6)13(12)18/h2-4,15-16,18-19H,5H2,1H3 RTYDQIKVNMHQMZ-UHFFFAOYSA-N belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Naphthopyranones Organic compounds Organoheterocyclic compounds Naphthopyrans Naphthopyranones Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Aryl alkyl ketones Benzochromones Hemiacetals Hydrocarbon derivatives Naphthols and derivatives Organic oxides Oxacyclic compounds Polyols Pyranones and derivatives Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-naphthol 2-naphthol Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzochromone Benzopyran Chromane Chromone Hemiacetal Hydrocarbon derivative Ketone Naphthalene Naphthopyranone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Polyol Pyran Pyranone Vinylogous acid logp 0.93 ALOGPS logs -2.54 ALOGPS solubility 7.88e-01 g/l ALOGPS logp 1.92 ChemAxon pka_strongest_acidic 8.25 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 2,5,6,8-tetrahydroxy-2-methyl-2H,3H,4H-naphtho[2,3-b]pyran-4-one ChemAxon average_mass 276.2415 ChemAxon mono_mass 276.063388116 ChemAxon smiles CC1(O)CC(=O)C2=C(O)C3=C(O)C=C(O)C=C3C=C2O1 ChemAxon formula C14H12O6 ChemAxon inchi InChI=1S/C14H12O6/c1-14(19)5-9(17)12-10(20-14)3-6-2-7(15)4-8(16)11(6)13(12)18/h2-4,15-16,18-19H,5H2,1H3 ChemAxon inchikey RTYDQIKVNMHQMZ-UHFFFAOYSA-N ChemAxon polar_surface_area 107.22 ChemAxon refractivity 69.51 ChemAxon polarizability 26.59 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13197 Specdb::CMs 43411 Specdb::CMs 159649 Specdb::NmrOneD 324352 Specdb::NmrOneD 324353 Specdb::NmrOneD 324354 Specdb::NmrOneD 324355 Specdb::NmrOneD 324356 Specdb::NmrOneD 324357 Specdb::NmrOneD 324358 Specdb::NmrOneD 324359 Specdb::NmrOneD 324360 Specdb::NmrOneD 324361 Specdb::NmrOneD 324362 Specdb::NmrOneD 324363 Specdb::NmrOneD 324364 Specdb::NmrOneD 324365 Specdb::NmrOneD 324366 Specdb::NmrOneD 324367 Specdb::NmrOneD 324368 Specdb::NmrOneD 324369 Specdb::NmrOneD 324370 Specdb::NmrOneD 324371 Specdb::MsMs 101049 Specdb::MsMs 101050 Specdb::MsMs 101051 Specdb::MsMs 166551 Specdb::MsMs 166552 Specdb::MsMs 166553 Specdb::MsMs 2724563 Specdb::MsMs 2724564 Specdb::MsMs 2724565 Specdb::MsMs 2956989 Specdb::MsMs 2956990 Specdb::MsMs 2956991 HMDB33649 #<Reference:0x000055ce322ef5f8>