Standard Compound Records

Database Entry: cq_03466

2D-Structure

3D-Structure

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Basic Information

Name:Sanguinarine
Synonyms:Sanguinarine;(1,3)-Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridinium, 13-methyl- (9CI);2447-54-3;4752-86-7;5578-73-4;BRN 3915507;Dimethylenedioxy benzphenanthridine;EINECS 219-503-3;Pseudochelerythrine;SANGUINARINE;Sanguinarin
Molecular Weight:332.32946
Formula:C20H14NO4+
CAS:2447-54-3;4752-86-7;5578-73-4
Isomeric SMILES:C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
Canonical SMILES:C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6
InChI:InChI=1/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
Experimental Water Solubility:
Predicted Water Solubility:2.57 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.65 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06162
PubChem SID:160327
PubChem CID:5154
ChemIDplus:002447543
CHEBI:17183
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1393536,12,13,141151.3N_AN_AN_A
2C3211722,30,322126.5N_AN_AN_A
3C3221821,32,433124.5N_AN_AN_A
4C3201619,31,244122.5N_AN_AN_A
5C3191520,26,155115.5N_AN_AN_A
6C3231930,27,566107.5N_AN_AN_A
7C3242033,28,677107.5N_AN_AN_A
8C3252134,36,788146.0N_AN_AN_A
9C2383415,18,10,111010101.5N_AN_AN_A
10C2373316,17,8,999101.0N_AN_AN_A
11C4302621,23,331111130.5N_AN_AN_A
12C4312720,32,341212128.0N_AN_AN_A
13C4322822,31,351313119.0N_AN_AN_A
14C4262219,29,151616149.0N_AN_AN_A
15C4332924,30,351414125.5N_AN_AN_A
16C4272323,28,161717148.5N_AN_AN_A
17C4282424,27,171818148.5N_AN_AN_A
18C4343025,31,291515120.0N_AN_AN_A
19C4353132,33,361919131.5N_AN_AN_A
20C4292526,34,182020147.0N_AN_AN_A
21N363239,25,352121N_AN_AN_AN_A
22O151138,262222N_AN_AN_AN_A
23O161237,272323N_AN_AN_AN_A
24O171337,282424N_AN_AN_AN_A
25O181438,292525N_AN_AN_AN_A
26H121039N_AN_A0.86N_AN_AN_A
27H131039N_AN_A0.86N_AN_AN_A
28H141039N_AN_A0.86N_AN_AN_A
29H10938N_AN_A5.9N_AN_AN_A
30H11938N_AN_A5.9N_AN_AN_A
31H8837N_AN_A6.06N_AN_AN_A
32H9837N_AN_A6.06N_AN_AN_A
33H3321N_AN_A7.76N_AN_AN_A
34H4422N_AN_A7.21N_AN_AN_A
35H2220N_AN_A6.71N_AN_AN_A
36H1119N_AN_A6.94N_AN_AN_A
37H5523N_AN_A6.9N_AN_AN_A
38H6624N_AN_A6.9N_AN_AN_A
39H7725N_AN_A9.23N_AN_AN_A

Mass Spectra related

C12N14 Mass data:332.092282943
C13N14 Mass data:352.159379699
C12N15 Mass data:333.089317836
C13N15 Mass data:353.156414592

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: