Standard Compound Records

Database Entry: cq_00372

2D-Structure

3D-Structure

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Basic Information

Name:(-)-Limonene;(-)-(S)-Limonene;(-)-(4S)-Limonene
Synonyms:(-)-Limonene;(-)-(S)-Limonene;(-)-(4S)-Limonene;5989-54-8;C00521;(4S)-4-isopropenyl-1-methyl-cyclohexene;(4S)-1-methyl-4-prop-1-en-2-yl-cyclohexene;(4S)-1-methyl-4-(1-methylethenyl)cyclohexene;4-Isopropenyl-1-methyl-1-cyclohexene;L-Limonene;Limonene;d-Limonene
Molecular Weight:136.23404
Formula:C10H16
CAS:5989-54-8
Isomeric SMILES:CC1=CC[C@H](CC1)C(=C)C
Canonical SMILES:CC1=CCC(CC1)C(=C)C
InChI:InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.00315 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 0.45 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.38 [GRIFFIN,S ET AL. (1999)]
Predicted LogP(octanol-water):4.50 [Predicted by ALOGPS]; 3.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00521
PubChem SID:3804
PubChem CID:439250
ChemIDplus:
CHEBI:15383
HMDB:|HMDB03375|
PDB Component ID:
MetaCyc ID:|-R-LIMONENE||CPD-4886||CPD-8785|
UM-BBD ID:|c0626||c0685|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2241625,20,12,135531.0N_AN_AN_A
2C2251724,26,14,157728.1N_AN_AN_A
3C3261825,23,19,16101042.3N_AN_AN_A
4C2231526,18,10,116631.1N_AN_AN_A
5C3181023,20,344123.5N_AN_AN_A
6C4201224,18,2299134.0N_AN_AN_A
7C1221420,7,8,93323.1N_AN_AN_A
8C4191126,17,2188149.0N_AN_AN_A
9C217919,1,211107.5N_AN_AN_A
10C1211319,4,5,62221.5N_AN_AN_A
11H12624N_AN_A1.91N_AN_AN_A
12H13624N_AN_A2.01N_AN_AN_A
13H14725N_AN_A1.525N_AN_AN_A
14H15725N_AN_A1.775N_AN_AN_A
15H16826N_AN_A2.33N_AN_AN_A
16H10523N_AN_A1.835N_AN_AN_A
17H11523N_AN_A2.085N_AN_AN_A
18H7422N_AN_A1.71N_AN_AN_A
19H8422N_AN_A1.71N_AN_AN_A
20H9422N_AN_A1.71N_AN_AN_A
21H4321N_AN_A1.71N_AN_AN_A
22H5321N_AN_A1.71N_AN_AN_A
23H6321N_AN_A1.71N_AN_AN_A
24H3218N_AN_A5.37N_AN_AN_A
25H1117N_AN_A4.625N_AN_AN_A
26H2117N_AN_A4.875N_AN_AN_A

Mass Spectra related

C12N14 Mass data:136.125200514
C13N14 Mass data:146.158748892
C12N15 Mass data:136.125200514
C13N15 Mass data:146.158748892

Miscellanea

Order_Status:DONE
Organism:hsa; map; rno; ko
Location:Fridge C UW Box 1 E6
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc;um-bbd
Similar Structure:|cq_03437||cq_03420|
Comments: