Standard Compound Records

Database Entry: cq_07034

2D-Structure

3D-Structure

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Basic Information

Name:Lapachol
Synonyms:Lapachol;1,4-Naphthalenedione, 2-hydroxy-3-(3-methyl-2-butenyl)- (9CI);1,4-Naphthoquinone, 2-hydroxy-3-(3-methyl-2-butenyl)-;2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthalenedione;2-Hydroxy-3-(3-methyl-2-butenyl)-1,4-naphthoquinone;2-Hydroxy-3-(3-methylbut-2-enyl)-1,4-naphthoquinone;4-08-00-02487 (Beilstein Handbook Reference);84-79-7;BRN 2051889;Bethabarra wood;C.I. 75490;C.I. Natural Yellow 16;CCRIS 745;EINECS 201-563-7;Greenharten;Greenhartin;IPE-tobacco wood;LAPACHOL;Lapachic acid;Lapachol wood;NSC-11905;Surinam greenheart wood;Taigu wood;Taiguic acid;Tecomin;Tecomin (VAN);Zlut prirodni 16 [Czech];4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-quinone;4-hydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione
Molecular Weight:242.26986
Formula:C15H14O3
CAS:84-79-7
Isomeric SMILES:CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
Canonical SMILES:CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C
InChI:InChI=1/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3
Experimental Water Solubility:
Predicted Water Solubility:18.2 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.13 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C10366
PubChem SID:149781
PubChem CID:3884
ChemIDplus:000084797
CHEBI:
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
1C1302429,7,8,91125.7N_AN_AN_A
2C1312429,10,11,122119.7N_AN_AN_A
3C3191318,21,333134.5N_AN_AN_A
4C3181219,20,244128.5N_AN_AN_A
5C3211519,27,555127.0N_AN_AN_A
6C3201418,26,466130.0N_AN_AN_A
7C2322524,28,13,148821.6N_AN_AN_A
8C3241832,29,677122.5N_AN_AN_A
9C4272121,26,251010132.5N_AN_AN_A
10C4262020,27,221111128.5N_AN_AN_A
11C4282232,25,231212103.5N_AN_AN_A
12C4251927,28,171313167.5N_AN_AN_A
13C4221626,23,151414181.5N_AN_AN_A
14C4231728,22,161515181.0N_AN_AN_A
15C4292330,31,2499133.0N_AN_AN_A
16O171125,11616N_AN_AN_AN_A
17O159221717N_AN_AN_AN_A
18O1610231818N_AN_AN_AN_A
19H7730N_AN_A1.71N_AN_AN_A
20H8730N_AN_A1.71N_AN_AN_A
21H9730N_AN_A1.71N_AN_AN_A
22H10731N_AN_A1.71N_AN_AN_A
23H11731N_AN_A1.71N_AN_AN_A
24H12731N_AN_A1.71N_AN_AN_A
25H13832N_AN_A2.63N_AN_AN_A
26H14832N_AN_A2.63N_AN_AN_A
27H3319N_AN_A7.49N_AN_AN_A
28H2218N_AN_A7.32N_AN_AN_A
29H5521N_AN_A7.49N_AN_AN_A
30H4420N_AN_A7.36N_AN_AN_A
31H6624N_AN_A5.21N_AN_AN_A
32H1117N_AN_A17.05N_AN_AN_A

Mass Spectra related

C12N14 Mass data:242.094294316
C13N14 Mass data:257.144616883
C12N15 Mass data:242.094294316
C13N15 Mass data:257.144616883

Miscellanea

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