Details of Natural Product (NP)

General Information of Natural Product (ID: NP0699)
  Natural Product Name
Acetophenone
  Synonyms
ACETOPHENONE; 98-86-2; 1-Phenylethanone; Methyl phenyl ketone; Acetylbenzene; Phenyl methyl ketone; Ethanone, 1-phenyl-; Benzoyl methide; Hypnone; Acetophenon; 1-phenylethan-1-one; Acetylbenzol; 1-Phenyl-1-ethanone; Benzoylmethide; Benzene, acetyl-; Phenylethanone; Acetofenon; Ketone, methyl phenyl; 1-phenyl-ethanone; USAF EK-496; Acetofenon [Czech]; RCRA waste number U004; Hypnon; methylphenylketone; phenylmethylketone; NSC 7635; Dymex; RCRA waste no. U004; UNII-RK493WHV10; AI3-00575; Ketone, methyl phenyl-; CHEMBL274467; RK493WHV10; CHEBI:27632; DSSTox_CID_1828; DSSTox_RID_76353; DSSTox_GSID_21828; FEMA Number 2009; CAS-98-86-2; AC0; (2,2,2,-2H3)ACETOPHENONE; FEMA No. 2009; CCRIS 1341; HSDB 969; EINECS 202-708-7; aceto phenone; aceto-phenone; acetyl-benzen; Acetyl-Benzene; alpha-Acetophenone; Ethanone,1-phenyl; methyl-phenyl ketone; Methyl phenyl-Ketone; nchem.180-comp5; Acetophenone-[13C6]; 1-Phenylethanone, 9CI; SCHEMBL737; bmse000286; EC 202-708-7; WLN: 1VR; Acetophenone, >=98%, FG; SCHEMBL8170205; 1-Phenylethanone (acetophenone); DTXSID6021828; SCHEMBL13341485; Acetophenone, analytical standard; FEMA 2009; NSC7635; Acetophenone, >=98.0% (GC); Acetophenone, natural, 98%, FG; ZINC896628; HY-Y0989; NSC-7635; STR00017; Tox21_202422; Tox21_300343; Acetophenone, ReagentPlus(R), 99%; BDBM50236986; c0117; MFCD00008724; s5528; AKOS000119011; CCG-266074; DB04619; MCULE-4710225344; NCGC00248000-01; NCGC00248000-02; NCGC00254370-01; NCGC00259971-01; K773; DB-044220; A0061; CS-0015982; FT-0628908; FT-0636694; FT-0637564; FT-0641367; FT-0661057; Acetophenone, puriss. p.a., >=99.0% (GC); C07113; D71016; A854783; Q375112; J-519533; Z57127548; Acetophenone, TraceCERT(R), certified reference material
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  Formula C8H8O
  Weight 120.15
  Structure Could Not Find 2D Structure
3D Structure Download 2D Structure Download
  InChI InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
  InChI Key KWOLFJPFCHCOCG-UHFFFAOYSA-N
  Isomeric SMILES CC(=O)C1=CC=CC=C1
  Canonical SMILES CC(=O)C1=CC=CC=C1
  External Links PubChem ID 7410
CAS ID 98-86-2
NPASS ID NPC2785
HIT ID C0851
CHEMBL ID CHEMBL274467
  NP Activity Charts   Click to show/hide
  Activity Info  

 The Content Variation of Natural Product Induced by Different Factor(s)
      Species Name: Elsholtzia ciliata
  Factor Name: Locality Variation [1]
              Species Info Factor Info
               Experiment Detail
Elsholtzfa cilkata (Thunb.) Hyland grows wild in the Himalayas from Kashmir to Sikkim at 3000-3600 m. The herb was collected from two different locations in North Sikkim; one sample was collected from La Chung Valley and the second sample from Chung Thang region.
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               Factor Function
Two oils of E. ciliate were found to possess different compositions. One oil contained rosefuran (84.8%) as the major constituent, whereas the other oil was rich in dehydroelsholtzia ketone (65.2%). In contrast, the samples collected from Chung Than Valley appeared to be a chemotype rich in dehydroelsholtzia ketone (65.2%) and elsholtzia ketone (7.6%).
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               Factor Part Location NP Content
 
Locality: Chung Thang region, Himalyas, North Sikkim, India
 Leaves Himalyas, North Sikkim, India
NP Content: 1.2 %
      Species Name: Fritillaria imperialis
  Factor Name: Cultivar Comparison [2]
              Species Info Factor Info
               Experiment Detail
Plants of the F. imperialis cultivars Premier (very strong foxy odor) and Lutea (strong foxy odor), the F. imperialis subspecies Inodora (no odor), a cross between F. imperialis Lutea × Inodora (F1 generation, faint foxy odor) were grown from bulbs during the spring and early summer in clay soil near Midlum (Province of Friesland, The Netherlands). Bulbs, newly grown from these plants, were harvested in mid-June and stored, after removal of soil, at ambient temperature until analysis, which occurred in October and November.
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               Factor Function
GC-O revealed that the foxy odor was caused by a single component, identified as 3-methyl-2-butene-1-thiol on the basis of smell in GC-O analyses (two GC columns), mass spectra, and retention times. The abundance of 3-methyl-2-butene-1-thiol is consistent with the intensity of foxy Fritillaria odor in the F. imperialis cultivars: Premier > Lutea >> Lutea × Inodora, where the latter did not show a detectable peak in GC-MS.
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               Factor Part Location NP Content
 
Fritillaria imperialis cv. Inodora (no odor)
 Flowers Netherlends
NP Content: 1 %
 
Fritillaria imperialis cv. Lutea × Inodora (faint foxy odor)
 Flowers Netherlends
NP Content: 2 %
 
Fritillaria imperialis cv. Lutea (strong foxy odor)
 Flowers Netherlends
NP Content: 0.9 %
 
Fritillaria imperialis cv. Premier (very strong foxy odor)
 Flowers Netherlends
NP Content: 1.4 %
      Species Name: Sphagneticola trilobata (L.)
  Factor Name: Seasonal Variation [3]
              Species Info Factor Info
               Experiment Detail
Fresh aerial parts of the S. trilobata were collected from CSIR-Central Institute of Medicinal and Aromatic Plants, Research Centre Pantnagar (Uttarakhand) in summer (vegetative stage), rainy (vegetative stage), autumn (flowering stage) and winter (flowering stage) seasons. The experimental site is located between coordinates 29.02° N, 79.31° E and an altitude of 243 m in foothills of northern India.
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               Factor Function
Volatile oil yield varied from 0.18 to 0.25% in different seasons, with the maximum in winter season. Altogether, 43 constituents, representing 96.1-97.3% of the total oil composition were identified. Major constituents of the oils were alpha-pinene (78.6-83.3%), alpha-phellandrene (1.3-4.1%), sabinene (1.4-1.9%), limonene (1.2-1.9%), beta-pinene (1.0-1.6%), camphene (0.7-2.0%), 10-nor-calamenen-10-one (<0.05-1.5%), germacrene D (0.1-1.4%) and gamma-amorphene (<0.05-1.3%). The comparative results showed no big differences in the oil composition of this plant due to season of collection.
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               Factor Part Location NP Content
 
Harvesting time: Summer
 Aerial parts India
NP Content: 0.1 %
 
Harvesting time: Autumn
 Aerial parts India
NP Content: <0.05 %
 
Harvesting time: Winter
 Aerial parts India
NP Content: 0.1 %
 
Harvesting time: Rainy
 Aerial parts India
NP Content: 0.2 %
References
1 Chemosystematics of the Himalayan Elsholtzia
2 Identification of the Volatile Component(s) Causing the Characteristic Foxy Odor in Various Cultivars of Fritillaria imperialis L. (Liliaceae)
3 Essential oil composition of Sphagneticola trilobata (L.) Pruski from India