Standard Compound Records

Database Entry: cq_03718

2D-Structure

3D-Structure

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Basic Information

Name:Harmalol
Synonyms:Harmalol;525-57-5;C06537
Molecular Weight:198.2206
Formula:C12H10N2O
CAS:525-57-5
Isomeric SMILES:CC1=NC=CC2=C1NC3=C2C=CC(=C3)O
Canonical SMILES:CC1=NC=CC2=C1NC3=C2C=CC(=C3)O
InChI:InChI=1/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3
Experimental Water Solubility:
Predicted Water Solubility:178 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):2.19 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.07 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06537
PubChem SID:8767
PubChem CID:5280952
ChemIDplus:
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
1C1252320,8,9,101120.0N_AN_AN_A
2C3151317,19,422113.5N_AN_AN_A
3C3171515,24,633120.5N_AN_AN_A
4C3161414,23,544114.0N_AN_AN_A
5C3141216,12,355148.5N_AN_AN_A
6C3181619,21,76696.8N_AN_AN_A
7C4201825,22,1277142.0N_AN_AN_A
8C4191715,18,1188150.5N_AN_AN_A
9C4242217,23,2199124.0N_AN_AN_A
10C4232116,24,221010106.0N_AN_AN_A
11C4211918,24,131111137.0N_AN_AN_A
12C4222020,23,131212135.0N_AN_AN_A
13N131121,22,21414N_AN_AN_AN_A
14N121014,201313N_AN_AN_AN_A
15O11919,11515N_AN_AN_AN_A
16H8825N_AN_A2.55N_AN_AN_A
17H9825N_AN_A2.55N_AN_AN_A
18H10825N_AN_A2.55N_AN_AN_A
19H4415N_AN_A6.47N_AN_AN_A
20H6617N_AN_A7.38N_AN_AN_A
21H5516N_AN_A7.22N_AN_AN_A
22H3314N_AN_A8.67N_AN_AN_A
23H7718N_AN_A6.87N_AN_AN_A
24H2213N_AN_A11.7N_AN_AN_A
25H1111N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:198.079312953
C13N14 Mass data:210.119571007
C12N15 Mass data:200.07338274
C13N15 Mass data:212.113640793

Miscellanea

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