Exact Mass: 98.1095444
Exact Mass Matches: 98.1095444
Found 222 metabolites which its exact mass value is equals to given mass value 98.1095444,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
2-Hexenal
(2E)-hexenal is a 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has a role as a flavouring agent, an antibacterial agent and a plant metabolite. 2-Hexenal is a natural product found in Lonicera japonica, Origanum sipyleum, and other organisms with data available. 2-Hexenal is a uremic toxin. Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. 2-Hexenal is found in allspice. 2-Hexenal is used in perfumery and flavourings. 2-Hexenal belongs to the family of Medium-chain Aldehydes. These are An aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-Hexenal (CAS: 505-57-7), also known as 2-hexenaldehyde or 3-propylacrolein, belongs to the class of organic compounds known as medium-chain aldehydes. These are aldehydes with a chain length containing between 6 and 12 carbon atoms. Thus, 2-hexenal is considered to be a fatty aldehyde lipid molecule. Outside of the human body, 2-hexenal is found, on average, in the highest concentration within a few different foods, such as corn, tea, and bilberries. 2-Hexenal has also been detected, but not quantified in, several different foods, such as common wheat, ginkgo nuts, spearmints, sunflowers, and watermelons. This could make 2-hexenal a potential biomarker for the consumption of these foods. (E)-2-Hexenal is found in allspice. It is used in perfumery and flavouring. (E)-2-Hexenal has also been identified as a uremic toxin according to the European Uremic Toxin Working Group (PMID: 22626821). D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D006993 - Hypnotics and Sedatives D018377 - Neurotransmitter Agents > D018682 - GABA Agents > D018757 - GABA Modulators Acquisition and generation of the data is financially supported in part by CREST/JST. Trans-?2-?Hexenal can be used for the determination of low-molecular-weight carbonyl compounds which are reactive with biological nucleophiles in biological samples[1]. Trans-?2-?Hexenal can be used for the determination of low-molecular-weight carbonyl compounds which are reactive with biological nucleophiles in biological samples[1].
Cyclohexanone
Cyclohexanone is a food flavourant. Present in various plant spp. e.g. Cistus ladaniferus (labdanum). Cyclohexanone is a colorless oily liquid with an odor resembling acetone and peppermint. Cyclohexanone is occasionally found as a volatile component of human urine. Biological fluids such as blood and urine have been shown to contain a large number of components, some of them volatiles (low boiling point) apparently present in all individuals, while others such are much more variable. In some cases differences up to an order of magnitude are observed. Although some of these changes may have dietary origins, others seem to be characteristic of the individual. Cyclohexanone is obtained through oxidation of cyclohexane or dehydrogenation of phenol. Approx. 95\\% of its manuf. is used for the production of nylon. Information on toxicity to human beings is fragmentary. Acute exposure is characterized by irritation of the eyes, nose, and throat. In two persons, drowsiness and renal impairment were found; Like cyclohexanol, cyclohexanone is not carcinogenic and is only moderately toxic, with a TLV of 25 ppm for the vapor. It is an irritant.; The great majority of cyclohexanone is consumed in the production of precursors to Nylon 66 and Nylon 6. About half of the worlds supply is converted to adipic acid, one of two precursors for nylon 66. For this application, the KA oil (see above) is oxidized with nitric acid. The other half of the cyclohexanone supply is converted to the oxime. In the presence of sulfuric acid catalyst, the oxime rearranges to caprolactam, a precursor to nylon 6:; however, there were embryotoxic effects and influence on reproduction Cyclohexanone is well absorbed through the skin, respiratory tract, and alimentary tract. The main metabolic pathway leads to cyclohexanol, which is excreted in urine coupled with glucuronic acid. A high correlation was found between the concentration of cyclohexanone in the working environment and its concentration in urine. Cyclohexanone is formed from the hydrocarbons cyclohexane and 1-, 2-, and 3-hexanol. A patients case report documents the development of anosmia (an olfactory disorder) and rhinitis caused by occupational exposure to organic solvents, including cyclohexanone (PMID: 10476412, 16925936, 16477465); however, these workers were also exposed to other compounds. Hepatic disorders were found in a group of workers exposed for over five years. In animals, cyclohexanone is characterized by relatively low acute toxicity (DL50 by intragastric administration is approx. 2 g/kg body wt.). Effects on the central nervous system (CNS) were found (narcosis), as well as irritation of the eyes and skin. Following multiple administration, effects were found in the CNS, liver, and kidneys as well as irritation of the conjunctiva. Mutagenic and genotoxic effects were found, but no teratogenic effects were detected Cyclohexanone is a colorless oily liquid with an odor resembling acetone and peppermint. Cyclohexanone is occasionally found as a volatile component of human urine. Biological fluids such as blood and urine have been shown to contain a large number of components, some of them volatiles (low boiling point) apparently present in all individuals, while others such are much more variable. In some cases differences up to an order of magnitude are observed. Although some of these changes may have dietary origins, others seem to be characteristic of the individual. Cyclohexanone is obtained through oxidation of cyclohexane or dehydrogenation of phenol. Approx. 95\\% of its manufacturing is used for the production of nylon. Information on toxicity to human beings is fragmentary. Acute exposure is characterized by irritation of the eyes, nose, and throat. In two persons, drowsiness and renal impairment were found; however, these workers were also exposed to other compounds. Hepatic disorders were found in a group of workers exposed for over five years. In animals, cyclohexanone is characterized by relatively low acute toxicity (DL50 by intragastric administration is approximately 2 g/kg body wt.). Effects on the central nervous system (CNS) were found (narcosis), as well as irritation of the eyes and skin. Following multiple administration, effects were found in the CNS, liver, and kidneys as well as irritation of the conjunctiva. Mutagenic and genotoxic effects were found, but no teratogenic effects were detected; however, there were embryotoxic effects and influence on reproduction Cyclohexanone is well absorbed through the skin, respiratory tract, and alimentary tract. The main metabolic pathway leads to cyclohexanol, which is excreted in urine coupled with glucuronic acid. A high correlation was found between the concentration of cyclohexanone in the working environment and its concentration in urine. Cyclohexanone is formed from the hydrocarbons cyclohexane and 1-, 2-, and 3-hexanol. A patients case report documents the development of anosmia (an olfactory disorder) and rhinitis caused by occupational exposure to organic solvents, including cyclohexanone (PMID:10476412, 16925936, 16477465).
(Z)-3-Hexenal
(Z)-3-Hexenal is found in fruits. (Z)-3-Hexenal is a flavouring ingredient. (Z)-3-Hexenal is present in apple, cucumber, grape, banana, raspberry, strawberry, black tea and tomat (Z)-3-Hexenal is a flavouring ingredient. It is found in many foods, some of which are: apple, cucumber, grape, banana, raspberry, strawberry, black tea and tomato. D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D010575 - Pesticides > D007306 - Insecticides D016573 - Agrochemicals
3-Hexenal
(E)-3-Hexenal is found in common sage. (E)-3-Hexenal is a flavouring agent It is used as a food additive .
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole
xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole is found in fishes. xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole is a volatile component of rainbow trout tissue. Volatile component of rainbow trout tissue. xi-4,5-Dihydro-2,4(5)-dimethyl-1H-imidazole is found in fishes.
2-Methyl-2-pentenal
2-Methyl-2-pentenal is found in alcoholic beverages. 2-Methyl-2-pentenal is a constituent of onion (Allium cepa) and chive leaves (Allium schoenoprasum). Also found in fruits of cranberry, guava, grape, plum, in mustard, cognac, black tea, coffee, roasted peanuts, walnut and other foodstuffs. 2-Methyl-2-pentenal is a flavouring ingredient. Constituent of onion (Allium cepa) and chive leaves (Allium schoenoprasum)and is also found in fruits of cranberry, guava, grape, plum, in mustard, cognac, black tea, coffee, roasted peanuts, walnut and other foodstuffs. Flavouring ingredient.
2-Methyl-4-pentenal
2-Methyl-4-pentenal is found in fruits. 2-Methyl-4-pentenal is a constituent of Actinidia chinensis (kiwi fruit), Phaseolus lunatus (butter bean), Psidium guajava (guava) and other plant species
4-Hexen-3-one
4-Hexen-3-one (CAS: 2497-21-4), also known as 2-hexen-4-one or ethyl 1-propenyl ketone, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR. 4-Hexen-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Hexen-3-one is an ethereal, green, and metallic tasting compound. Outside of the human body, 4-hexen-3-one has been detected, but not quantified in, several different foods, such as pepper (C. baccatum), tea leaf willows, turmerics, sweet oranges, and other soy products. This could make 4-hexen-3-one a potential biomarker for the consumption of these foods. 4-Hexen-3-one is a flavouring ingredient. Flavouring ingredient. 4-Hexen-3-one is found in many foods, some of which are prickly pear, canola, irish moss, and annual wild rice.
(E)-Hept-2-ene
(E)-Hept-2-ene belongs to the class of organic compounds known as acyclic olefins. These are olefins that do not contain a ring in their structure.
4-Methyl-3-penten-2-one, 9CI
4-Methyl-3-penten-2-one, also known as isopropylidene acetone or (CH3)2C=chc(=o)CH3, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR. 4-Methyl-3-penten-2-one is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 4-methyl-3-penten-2-one is considered to be an oxygenated hydrocarbon lipid molecule. 4-Methyl-3-penten-2-one is a sweet, acrylic, and chemical tasting compound. 4-Methyl-3-penten-2-one has been detected, but not quantified, in several different foods, such as orange bell peppers, pepper (c. frutescens), herbs and spices, yellow bell peppers, and green bell peppers. This could make 4-methyl-3-penten-2-one a potential biomarker for the consumption of these foods. With regards to humans, 4-Methyl-3-penten-2-one has been linked to the inborn metabolic disorder celiac disease. Flavouring ingredient. Constituent of Capsicum subspecies, Osmanthus fragrans (sweet osmanthus) and other plants. 4-Methyl-3-penten-2-one, 9CI is found in many foods, some of which are pepper (c. annuum), yellow bell pepper, orange bell pepper, and red bell pepper.
4-Methyl-4-penten-2-one
4-Methyl-4-penten-2-one is listed in the EAFUS Food Additive Database (Jan 2001) but with no current reported uses (DFC Listed in the EAFUS Food Additive Database (Jan 2001) but with no current reported uses (DFC)
4-Methyl-2-pentenal
4-Methyl-2-pentenal is a flavouring ingredien Flavouring ingredient
(E)-4-Hexenal
(E)-4-Hexenal is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). It is used as a food additive .
(Z)-4-Hexenal
(Z)-4-Hexenal is found in onion-family vegetables. (Z)-4-Hexenal is present in onion. (Z)-4-Hexenal is a flavouring ingredient. Present in onion. Flavouring ingredient. (Z)-4-Hexenal is found in onion-family vegetables.
2-Heptene
2-Heptene belongs to the class of organic compounds known as acyclic olefins. These are olefins that do not contain a ring in their structure.
(E)-Hept-3-ene
(E)-Hept-3-ene belongs to the class of organic compounds known as acyclic olefins. These are olefins that do not contain a ring in their structure.
(E)-4,4-Dimethyl-2-pentene
(E)-4,4-Dimethyl-2-pentene belongs to the class of organic compounds known as acyclic olefins. These are olefins that do not contain a ring in their structure.
2,4-Dimethyl-2-pentene
2,4-Dimethyl-2-pentene belongs to the class of organic compounds known as acyclic olefins. These are olefins that do not contain a ring in their structure.
3-Methyl-1-pentyn-3-ol
N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic
Hexenal
Constituent of many foods. Flavouring ingredient. 2-Hexenal is found in many foods, some of which are black elderberry, ginkgo nuts, cucumber, and burdock. Trans-?2-?Hexenal can be used for the determination of low-molecular-weight carbonyl compounds which are reactive with biological nucleophiles in biological samples[1]. Trans-?2-?Hexenal can be used for the determination of low-molecular-weight carbonyl compounds which are reactive with biological nucleophiles in biological samples[1].
Hex-cis-3-en-1-al
Hex-cis-3-en-1-al, also known as (Z)-3-hexenal, is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, hex-cis-3-en-1-al is considered to be a fatty aldehyde lipid molecule. Hex-cis-3-en-1-al is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Hex-cis-3-en-1-al can be found in corn, highbush blueberry, and tea, which makes hex-cis-3-en-1-al a potential biomarker for the consumption of these food products.
2,4-Hexadien-1-ol
2,4-hexadien-1-ol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. 2,4-hexadien-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,4-hexadien-1-ol is a sweet, almond, and green tasting compound found in soy bean, which makes 2,4-hexadien-1-ol a potential biomarker for the consumption of this food product. 2,4-hexadien-1-ol may be a unique S.cerevisiae (yeast) metabolite.
3-Hexyn-1-ol|3-hexyne-1-ol|3-hexynol|Hex-3-in-1-ol|hex-3-yn-1-ol|hex-3-ynol
1-hexyn-6-ol|5-hexyn-1-ol|5-hexyn-l-ol|5-hexynyl alcohol|5?hexyn?1?ol|hex-5-yn-1-ol|hex-5-ynol
1-pentynyl carbinol|2-hexyn-1-ol|2-hexyn-1ol|2-hexynol|3-hexyne-1-ol|Hex-2-in-1-ol|hex-2-yn-1-ol
4-hexyn-1-ol|4-hexynol|Hex-4-in-1-ol|hex-4-yn-1-ol
Trans-2-Hexenal
Trans-?2-?Hexenal can be used for the determination of low-molecular-weight carbonyl compounds which are reactive with biological nucleophiles in biological samples[1]. Trans-?2-?Hexenal can be used for the determination of low-molecular-weight carbonyl compounds which are reactive with biological nucleophiles in biological samples[1].
3-hexenal
D000890 - Anti-Infective Agents > D000935 - Antifungal Agents D010575 - Pesticides > D007306 - Insecticides The cis-isomer of 3-hexenal. D016573 - Agrochemicals
METHYL CYCLOHEXANE
A cycloalkane that is cyclohexane substituted by a single methyl group.
2,4-Hexadien-1-ol
2,4-hexadien-1-ol is a member of the class of compounds known as fatty alcohols. Fatty alcohols are aliphatic alcohols consisting of a chain of a least six carbon atoms. 2,4-hexadien-1-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 2,4-hexadien-1-ol is a sweet, almond, and green tasting compound found in soy bean, which makes 2,4-hexadien-1-ol a potential biomarker for the consumption of this food product. 2,4-hexadien-1-ol may be a unique S.cerevisiae (yeast) metabolite.
3-HEXEN-2-ONE
An enone that is hex-3-ene in which the methylene hydrogen atoms at position 2 have been replaced by an oxo group.
methylpentynol
N - Nervous system > N05 - Psycholeptics > N05C - Hypnotics and sedatives C78272 - Agent Affecting Nervous System > C29756 - Sedative and Hypnotic
Hexenal
Trans-?2-?Hexenal can be used for the determination of low-molecular-weight carbonyl compounds which are reactive with biological nucleophiles in biological samples[1]. Trans-?2-?Hexenal can be used for the determination of low-molecular-weight carbonyl compounds which are reactive with biological nucleophiles in biological samples[1].
hexen-2-al
2-hexenal, also known as hexobarbital, sodium or 3-propyl-acrolein, is a member of the class of compounds known as medium-chain aldehydes. Medium-chain aldehydes are an aldehyde with a chain length containing between 6 and 12 carbon atoms. 2-hexenal is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-hexenal is a sweet, almond, and apple tasting compound and can be found in a number of food items such as apple, burdock, pot marjoram, and soy bean, which makes 2-hexenal a potential biomarker for the consumption of these food products. 2-hexenal can be found primarily in blood, feces, and saliva. 2-hexenal is a non-carcinogenic (not listed by IARC) potentially toxic compound.
Polycyclohexanone
A cyclic ketone that consists of cyclohexane bearing a single oxo substituent.
4-Hexen-3-one
An enone that is hex-2-ene in which the two methylene hydrogens at position 4 have been replaced by an oxo group.
(Z)-4-hexen-3-one
A 4-hexen-3-one in which the double bond adopts a cis-configuration.
(E)-4-Hexen-3-one
A 4-hexen-3-one in which the double bond adopts a trans-configuration.
(2e)-hexenal
A 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices.
1-Cyclohexen-l-ol
{"Ingredient_id": "HBIN002462","Ingredient_name": "1-Cyclohexen-l-ol","Alias": "NA","Ingredient_formula": "C6H10O","Ingredient_Smile": "C1CCC(=CC1)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "37978","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
2-ethyl-3-vinyl oxirane
{"Ingredient_id": "HBIN005610","Ingredient_name": "2-ethyl-3-vinyl oxirane","Alias": "NA","Ingredient_formula": "C6H10O","Ingredient_Smile": "CCC1C(O1)C=C","Ingredient_weight": "98.14 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "37773","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "534767","DrugBank_id": "NA"}
2h-pyran,3,4-dihydro-6-methyl
{"Ingredient_id": "HBIN005703","Ingredient_name": "2h-pyran,3,4-dihydro-6-methyl","Alias": "NA","Ingredient_formula": "C6H10O","Ingredient_Smile": "CC1=CCCCO1","Ingredient_weight": "98.14 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "8632","PubChem_id": "27627","DrugBank_id": "NA"}
2-methylcyclopentanone
{"Ingredient_id": "HBIN006041","Ingredient_name": "2-methylcyclopentanone","Alias": "(2S)-2-methylcyclopentan-1-one; AJ-33209; 2-methyl-cyclopentanone; 2beta-Methylcyclopentanone; AC1OE5RY; (s)-2-methylcyclopentanone; ZINC2039888","Ingredient_formula": "C6H10O","Ingredient_Smile": "CC1CCCC1=O","Ingredient_weight": "98.14 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT16577","TCMID_id": "14268;39494","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "6999932","DrugBank_id": "NA"}
2-Methylene cyclopentanol
{"Ingredient_id": "HBIN006051","Ingredient_name": "2-Methylene cyclopentanol","Alias": "NA","Ingredient_formula": "C6H10O","Ingredient_Smile": "C=C1CCCC1O","Ingredient_weight": "98.14 g/mol","OB_score": "54.59715341","CAS_id": "NA","SymMap_id": "SMIT07340","TCMID_id": "NA","TCMSP_id": "MOL005611","TCM_ID_id": "NA","PubChem_id": "550922","DrugBank_id": "NA"}
3-methylhex-2-ene
{"Ingredient_id": "HBIN008946","Ingredient_name": "3-methylhex-2-ene","Alias": "20710-38-7; 2-Hexene, 3-methyl-, (E)-; 3-Methyl-trans-2-hexene; (E)-3-methylhex-2-ene; (E)-2-Hexene, 3-methyl; (2E)-3-Methyl-2-hexene; NSC73931; (E)-3-Methyl-2-hexene; 3-METHYL-2-HEXENE; 17618-77-8","Ingredient_formula": "C7H14","Ingredient_Smile": "CCCC(=CC)C","Ingredient_weight": "98.19","OB_score": "36.74768627","CAS_id": "20710-38-7","SymMap_id": "SMIT13084","TCMID_id": "NA","TCMSP_id": "MOL012313","TCM_ID_id": "NA","PubChem_id": "5352660","DrugBank_id": "NA"}
3-Pentenal,4-methyl
{"Ingredient_id": "HBIN009450","Ingredient_name": "3-Pentenal,4-methyl","Alias": "NA","Ingredient_formula": "C6H10O","Ingredient_Smile": "CC(=CCC=O)C","Ingredient_weight": "98.14 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40557","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "21457","DrugBank_id": "NA"}
3-pentenal,4-methyl-
{"Ingredient_id": "HBIN009451","Ingredient_name": "3-pentenal,4-methyl-","Alias": "NA","Ingredient_formula": "C6H10O","Ingredient_Smile": "CC(=CCC=O)C","Ingredient_weight": "98.14 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "40556","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "21457","DrugBank_id": "NA"}