Standard Compound Records

Database Entry: cq_07097

2D-Structure

3D-Structure

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Basic Information

Name:beta-Asarone;cis-Asarone
Synonyms:beta-Asarone;cis-Asarone;5273-86-9;C10430;1,2,4-trimethoxy-5-prop-1-enyl-benzene
Molecular Weight:208.25364
Formula:C12H16O3
CAS:5273-86-9
Isomeric SMILES:C\C=C/C1=CC(=C(C=C1OC)OC)OC
Canonical SMILES:CC=CC1=CC(=C(C=C1OC)OC)OC
InChI:InChI=1/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-
Experimental Water Solubility:
Predicted Water Solubility:0.35 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.35 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C10430
PubChem SID:12615
PubChem CID:5281758
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
1C1312323,14,15,161112.8N_AN_AN_A
2C1292118,8,9,103356.1N_AN_AN_A
3C1302219,11,12,132256.2N_AN_AN_A
4C1282017,5,6,74456.1N_AN_AN_A
5C3221427,25,377112.5N_AN_AN_A
6C3201226,24,188101.5N_AN_AN_A
7C3231531,21,455124.5N_AN_AN_A
8C3211323,27,266130.5N_AN_AN_A
9C4271922,21,2699108.0N_AN_AN_A
10C4251722,24,181111142.0N_AN_AN_A
11C4261820,27,191010151.0N_AN_AN_A
12C4241620,25,171212150.0N_AN_AN_A
13O181029,251414N_AN_AN_AN_A
14O191130,261313N_AN_AN_AN_A
15O17928,241515N_AN_AN_AN_A
16H14831N_AN_A1.71N_AN_AN_A
17H15831N_AN_A1.71N_AN_AN_A
18H16831N_AN_A1.71N_AN_AN_A
19H8629N_AN_A3.85N_AN_AN_A
20H9629N_AN_A3.85N_AN_AN_A
21H10629N_AN_A3.85N_AN_AN_A
22H11730N_AN_A3.92N_AN_AN_A
23H12730N_AN_A3.92N_AN_AN_A
24H13730N_AN_A3.92N_AN_AN_A
25H5528N_AN_A3.73N_AN_AN_A
26H6528N_AN_A3.73N_AN_AN_A
27H7528N_AN_A3.73N_AN_AN_A
28H3322N_AN_A6.59N_AN_AN_A
29H1120N_AN_A6.12N_AN_AN_A
30H4423N_AN_A5.79N_AN_AN_A
31H2221N_AN_A6.62N_AN_AN_A

Mass Spectra related

C12N14 Mass data:208.10994438
C13N14 Mass data:220.150202433
C12N15 Mass data:208.10994438
C13N15 Mass data:220.150202433

Miscellanea

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