Standard Compound Records

Database Entry: cq_01015

2D-Structure

3D-Structure

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Basic Information

Name:Bergapten;5-Methoxypsoralen;O-Methylbergaptol;5-Methoxyfuranocoumarin
Synonyms:Bergapten;5-Methoxypsoralen;O-Methylbergaptol;5-Methoxyfuranocoumarin;4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one;484-20-8;5-19-06-00004 (Beilstein Handbook Reference);5-Methoxy psoralen;5-Methoxy-6,7-furanocoumarin;5-Methoxypsoralen with ultraviolet A therapy;5-Mop;6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, gamma-lactone;7H-Furo(3,2-g)(1)benzopyran-7-one, 4-methoxy-;BERGAPTAN;BRN 0019560;Bergapten(e);Bergaptene;CCRIS 4348;EINECS 207-604-5;HSDB 3466;Heraclin;Majudin;NSC 95437
Molecular Weight:216.18952
Formula:C12H8O4
CAS:484-20-8
Isomeric SMILES:COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
Canonical SMILES:COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
InChI:InChI=1/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Experimental Water Solubility:
Predicted Water Solubility:99.2 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.14 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01557
PubChem SID:153479
PubChem CID:2355
ChemIDplus:000484208
CHEBI:18293
HMDB:
PDB Component ID:
MetaCyc ID:|5-METHOXYFURANOCOUMARIN|
UM-BBD ID:
BMRB ID:|5_methoxypsoralen|

NMR related

MMCD Experimental_NMR: expnmr_00770 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1242212,6,7,81156.6N_AN_A60.0
2C3161414,23,422143.5N_AN_A139.0
3C3141216,18,233113.5N_AN_A112.4
4C3151313,22,344106.0N_AN_A104.9
5C3131115,10,155146.0N_AN_A144.6
6C3171520,19,56695.8N_AN_A93.7
7C4232116,20,2177106.5N_AN_A107.0
8C4222015,19,2188114.0N_AN_A113.1
9C4181614,9,111111161.0N_AN_A160.5
10C4201817,23,111010152.5N_AN_A152.5
11C4191717,22,1099157.0N_AN_A158.1
12C4211923,22,121212151.0N_AN_A149.2
13O97181313N_AN_AN_AN_A
14O10813,191515N_AN_AN_AN_A
15O11918,201616N_AN_AN_AN_A
16O121024,211414N_AN_AN_AN_A
17H6624N_AN_A3.73N_AN_AN_A
18H7624N_AN_A3.73N_AN_AN_A
19H8624N_AN_A3.73N_AN_AN_A
20H1113N_AN_A7.52N_AN_AN_A
21H4416N_AN_A7.8N_AN_AN_A
22H2214N_AN_A6.45N_AN_AN_A
23H3315N_AN_A6.66N_AN_AN_A
24H5517N_AN_A6.76N_AN_AN_A

Mass Spectra related

C12N14 Mass data:216.042258745
C13N14 Mass data:228.082516799
C12N15 Mass data:216.042258745
C13N15 Mass data:228.082516799

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: drug