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Molecule
ID:130252
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₁₅H₂₄
Molecular Mass
204.35106
Exact Mass
204.18780077
Charge
0
InChI
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1
InChIKey
KKOXKGNSUHTUBV-LSDHHAIUSA-N
Canonic Smiles
CC(=CCC[C@@H]([C@H]1CC=C(C=C1)C)C)C
Isomeric Smiles
C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1
Calculated Properties
JChem
LogD (pH = 7.4)
4.87
LogD (pH = 5.5)
4.87
Log P
4.87
Rotatable Bonds
4
H Donor
0
H Acceptors
0
Lipinski's Rule of Five
true
Polar Surface Area
0.00
Polarizability
25.84
Molar Refractivity
71.62
LOG S
-5.07
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Zingiberene
PubChem
92776
ChEBI
CHEBI:10115
Names and Identifiers
IUPAC name
(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
Synonyms
Zingiberene
(-)-zingiberene
zingiberene
(-)-alpha-zingiberene
(5R)-5-[(1S)-1,5-dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene
alpha-zingiberene
alpha-Zingiberene
IUPAC Traditional name
zingiberene
Registration numbers
Beilstein Number
2554989
PubChem CID
92776
MeSH Name
zingiberene
CHEBI ID
10115
CHEBI:10115
CHEMBL
479020
EC Number
207-804-2
Wikipedia Title
Zingiberene
CAS Number
495-60-3
Chemspider ID
83751
PubChem SID
162224532
99319069
KEGG ID
C09750
ACToR Database
495-60-3
BRENDA Database
4.2.3.65
BRENDA Ligand Database
40792
SureChEMBL Database
SCHEMBL154620
KNApSAcK Database
C00003204
UniProt Database
Q5SBP4
C5YHI2
C5YHH7
EnzymePortal Database
Q5SBP4
C5YHH7
Rhea Database
RHEA:28643
BKMS React Database
40792
MetaboLights Database
MTBLS2349
CompTox Database
DTXSID00197808
IntEnz Database
EC 4.2.3.65
EC 4.2.3.n12
Properties
Physical Property
Density
871.3 mg cm
-3
(at 20 °C)
Source
Boiling Point
134 - 135°C (at 2.0 kPa)
Source
Partition Coefficient
6.375
Source
Molecule Details
Wikipedia
Zingiberene
ChEBI
CHEBI:10115
2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale.
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