bmse000758 5-Methoxypsoralen at BMRB

5-Methoxypsoralen

Psoraderm; 5-Methoxy psoralen; Bergaptan; Heraclin; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-; 6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, gamma-lactone; O-Methylbergaptol; Bergaptene; Bergapten; 5-Methoxypsoralen with ultraviolet A therapy; Majudin

Molecular Formula: C12 H8 O4
Natural Isotopic Abundance Mass: 216.18952
Mono-Isotopic Molecular Masses: C12N14: 216.0422587452; C13N14: 228.0825167988; C12N15: 216.0422587452; C13N15: 228.0825167988

5-Methoxypsoralen

InCHi String:
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3

canonical and isomeric SMILES:
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
4-methoxyfuro[3,2-g]chromen-7-one

PUBCHEM iupac CAS NAME
4-methoxy-7-furo[3,2-g][1]benzopyranone

PubChem Substance (SID):   111677886   153479   4715
PubChem Compound (CID):   2355
KEGG: Compound ID   D07521
CAS Registry IDs:   484-20-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 484-20-8   MMCD cq_01015   EPA DSSTox 33110   HSDB 3466   ChemIDplus 000484208   EINECS 207-604-5   CCRIS 4348   Beilstein Handbook Reference 5-19-06-00004   NCGC NCGC00091582-03   NIST 2826565713

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.