Exact Mass: 272.2171
Exact Mass Matches: 272.2171
Found 500 metabolites which its exact mass value is equals to given mass value 272.2171,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
β-Obscurine
Beta-obscurine is a quinoline alkaloid and an organic heterotetracyclic compound. beta-Obscurine is a natural product found in Diphasiastrum digitatum, Dendrolycopodium dendroideum, and other organisms with data available.
16-Hydroxyhexadecanoic acid
16-Hydroxyhexadecanoic acid, also known as 16-hydroxypalmitic acid, is a hydroxylated fatty acid where the terminal (omega) carbon has been hydroxylated. In animal tissues, a family of enzymes termed cytochromes P450s are involved in fatty acid oxidation, hydroxylating with high specificity at the energetically unfavourable terminal (omega) or omega-1 carbons. Hydroxy fatty acids primarily come from the consumption of plant products (vegetables or fruits) or cow’s milk. Omega hydroxy fatty acids are found in the structure of suberin, a lipid polyester present in plant cell walls, and of cutin, a lipid polyester which is a component of the plant cuticle. These apoplastic structures are important plant-environment interfaces that act as barriers limiting water and nutrient loss and protecting plants from radiation and pathogens. 16-Hydroxyhexadecanoic acid and 18-hydroxystearic acid are particularly abundant in cutin in the plant cuticle. 16-Hydroxyhexadecanoic acid has been proposed as a biomarker of beer consumption. 16-hydroxy-hexadecanoic acid, also known as 16-hydroxypalmitic acid or 16-oh 16:0, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, 16-hydroxy-hexadecanoic acid is considered to be a fatty acid lipid molecule. 16-hydroxy-hexadecanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 16-hydroxy-hexadecanoic acid can be synthesized from hexadecanoic acid. 16-hydroxy-hexadecanoic acid is also a parent compound for other transformation products, including but not limited to, (3R)-3,16-dihydroxypalmitic acid, oscr#28, and 16-hydroxyhexadecanoyl-CoA. 16-hydroxy-hexadecanoic acid can be found in a number of food items such as other cereal product, hyacinth bean, red rice, and elliotts blueberry, which makes 16-hydroxy-hexadecanoic acid a potential biomarker for the consumption of these food products.
ent-8(14),15-Pimaradiene
ent-8(14),15-Pimaradiene is found in fruits. ent-8(14),15-Pimaradiene is a constituent of Aralia racemosa (American spikenard). Constituent of Aralia racemosa (American spikenard). ent-8(14),15-Pimaradiene is found in fruits.
ent-16-Kaurene
Phyllocladene is found in fats and oils. Phyllocladene is a constituent of sunflower oil.
Abietadiene
Aphidicol-15-ene
Cembrene
Cembrene is found in fats and oils. Cembrene is a constituent of oil of Pinus koraiensis (Korean pine) Cembrene A, or sometimes neocembrene, is a natural monocyclic diterpene isolated from corals of the genus Nephthea. It is a colorless oil with a faint wax-like odor.
Stemar-13-ene
Stemar-13-ene is a member of the class of compounds known as stemarane diterpenoids. Stemarane diterpenoids are diterpenoids with a structure characterized by a stemarane skeleton. Some characteristics include the bicyclic system C/D that is constituted by a bicyclo[3.2.1]octane fused to the bicyclic A/B system in a different fashion with respect to other tetracyclic diterpenes possessing the bicyclo[3.2.1]octane system. Moreover, the two contiguous quaternary carbon atoms, C(9) and C(10), are present, the former being a spirocyclic atom. Oxygenation can happen at positions C(2), C(7), C(13), C(17), C(18), and C(19). Thus, stemar-13-ene is considered to be an isoprenoid lipid molecule. Stemar-13-ene can be found in rice, which makes stemar-13-ene a potential biomarker for the consumption of this food product.
ent-Cassa-12,15-diene
Ent-cassa-12,15-diene is a member of the class of compounds known as isocopalane and spongiane diterpenoids. Isocopalane and spongiane diterpenoids are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. Thus, ent-cassa-12,15-diene is considered to be an isoprenoid lipid molecule. Ent-cassa-12,15-diene can be found in rice, which makes ent-cassa-12,15-diene a potential biomarker for the consumption of this food product.
fusicocca-2,10(14)-diene
Elisabethatriene
miltiradiene
An abietadiene in which the two doule bonds are located at positions 8 and 12. It is a key intermediate in the biosynthesis of many important natural diterpene compounds such as triptolide, tanshinones, carnosic acid and carnosol.
Cembrene C
A fourteen-membered macrocyclic diterpene consisting of 12-isopropylidene-1,5,9-trimethylcyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9.
Tsukubadiene
(7E,11E)-3,3,7,11,13a-pentamethy1-2,3,5,6,9,10,13,13a-octahydro-1H-benzo[11]annulene
Pseudolaratriene
A bicyclic diterpene that is 1,2,3,3a,4,5,8,8a-octahydroazulene carrying two methyl substituents at positions 6 and 8a as well as a 6-methylhepta-2,5-dien-2-yl at position 3. The relative stereochemistry has been assigned tentatively.
Cycloaraneosene
A diterpene that has a dicyclopenta[a,d]cyclooctane skeleton containing a double bond at the 6a-7 position and which is substituted by methyl groups at positions 1 and 9a, a methylene group at position 4 and an isopropyl group at position 7 (the 1R,3aR,9aS,10aR isomer). A precursor for sordaricin, the aglycone of sodarin found in Sordaria araneosa.
stemod-13(17)-ene
dolabradiene
A carbotricyclic compound and diterpene that is tetradecahydrophenanthrene which is substituted by a methylene group at position 1, methyl groups at positions 4b, 7, and 10a, and a vinyl group at position 7 (the 4aS,4bR,7S,8aR,10aS stereoisomer).
beta-Pinacene
A diterpene that is cyclotetradeca-1,3,7,11-tetraene which is substituted by methyl groups at positions 1, 7, and 11, and by an isopropyl group at position 4 (the 1Z,3E,7E,11E isomer). It is a constituent of the essential oils from Pinus koraiensis and Pinus sibirica.
gamma-Pinacene
Constituent of Pinus koraiensis (Korean pine). gamma-Pinacene is found in herbs and spices and fruits. beta-Pinacene is found in fruits. beta-Pinacene is a constituent of Pinus koraiensis (Korean pine).
gamma-Camphorene
gamma-Camphorene is found in alcoholic beverages. gamma-Camphorene is a constituent of Humulus lupulus (hop). Constituent of Humulus lupulus (hop). gamma-Camphorene is found in alcoholic beverages and fats and oils.
alpha-Camphorene
Constituent of Humulus lupulus (hops) and Cymbopogon citratus (West Indian lemongrass). alpha-Camphorene is found in lemon grass, alcoholic beverages, and herbs and spices. alpha-Camphorene is found in alcoholic beverages. alpha-Camphorene is a constituent of Humulus lupulus (hops) and Cymbopogon citratus (West Indian lemongrass).
8-Hydroxyhexadecanoic acid
8-Hydroxyhexadecanoic acid is a hydroxy fatty acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.
11-Hydroxyhexadecanoic acid
11-Hydroxyhexadecanoic acid is a hydroxy fatty acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.
12-Hydroxyhexadecanoic acid
12-Hydroxyhexadecanoic acid is a hydroxy fatty acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.
2-Hydroxyhexadecanoic acid
2-Hydroxyhexadecanoic acid (CAS: 764-67-0), also known as 2-hydroxypalmitic acid, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. The chain of 2-hydroxyhexadecanoic acid bears a hydroxyl group. 2-Hydroxyhexadecanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 2-Hydroxyhexadecanoic acid occurs in wool fat, which is used as a chewing gum softener. 2-Hydroxypalmitic acid is an intermediate in phytosphingosine metabolism[1].
7(14)-Bisabolene-2,3,10,11-tetrol
7(14)-Bisabolene-2,3,10,11-tetrol is a mycotoxin of Fusarium sambucinu Mycotoxin of Fusarium sambucinum
7-Hydroxyhexadecanoic acid
7-Hydroxyhexadecanoic acid is a hydroxy fatty acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.
5alpha-Androst-16-en-3-one
5alpha-Androst-16-en-3-one, also known as androstenone, belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favour the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Thus, 5alpha-androst-16-en-3-one is considered to be a steroid lipid molecule. 5alpha-androst-16-en-3-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 5alpha-Androst-16-en-3-one is found in animal foods and causes boar taint in pigmeat product. Androgen metabolite which causes ``boar taint in pigmeat products. 5alpha-Androst-16-en-3-one is found in wild celery, parsnip, and animal foods.
10-Hydroxyhexadecanoic acid
10-Hydroxyhexadecanoic acid is a hydroxy fatty acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.
(R)-3-Hydroxy-hexadecanoic acid
In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. (R)-3-Hydroxy-hexadecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, (R)-3-Hydroxy-hexadecanoic acid is converted from 3-Oxo-tetradecanoic acid via fatty-acid Synthase and 3-oxoacyl- [acyl-carrier-protein] reductase. (EC: 2.3.1.85 and EC: 2.3.1.41) [HMDB] In humans fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation. (R)-3-Hydroxy-hexadecanoic acid is an intermediate in fatty acid biosynthesis. Specifically, (R)-3-Hydroxy-hexadecanoic acid is converted from 3-Oxo-tetradecanoic acid via fatty-acid Synthase and 3-oxoacyl- [acyl-carrier-protein] reductase. (EC: 2.3.1.85 and EC: 2.3.1.41).
5a-Androst-3-en-17-one
5a-Androst-3-en-17-one is a urinary metabolite of 4-hydroxyandrostenedione. 4-hydroxyandrostenedione (Formestane) is a second generation, irreversible aromatase inhibitor and commonly used as anti breast cancer medication for postmenopausal women. 4-hydroxyandrostenedione is a prohibited substance in sports by the World Anti-Doping Agency, and there is a considerable increase of structurally related steroids with anabolic effects offered via the internet. (PMID: 17207827, 17260133, 17616252) [HMDB] 5a-Androst-3-en-17-one is a urinary metabolite of 4-hydroxyandrostenedione. 4-hydroxyandrostenedione (Formestane) is a second generation, irreversible aromatase inhibitor and commonly used as anti breast cancer medication for postmenopausal women. 4-hydroxyandrostenedione is a prohibited substance in sports by the World Anti-Doping Agency, and there is a considerable increase of structurally related steroids with anabolic effects offered via the internet. (PMID: 17207827, 17260133, 17616252). D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
N(6)-(Octanoyl)lysine
N(6)-(Octanoyl)lysine is a modified lysine amino acid that is normally found in acyl carrier protein. The enzyme lipoyl(octanoyl) transferase (EC 2.3.1.181) catalyzes this amino acid residue modification with the following reaction:. octanoyl-[acyl-carrier-protein] + protein <-> protein N6-(octanoyl)lysine + acyl carrier protein. In other words, it catalyzes the transfer of endogenously produced octanoic acid from octanoyl-acyl-carrier-protein onto the lipoyl domains of lipoate-dependent enzymes. Another enzyme called lipoyl synthase (EC 2.8.1.8) catalyzes the chemical reaction:. protein N6-(octanoyl)lysine + 2 sulfur + 2 S-adenosyl-L-methionine <-> protein N6-(lipoyl)lysine + 2 L-methionine + 2 5-deoxyadenosine. In other words, this enzyme catalyzes the radical-mediated insertion of two sulfur atoms into the C-6 and C-8 positions of the octanoyl moiety bound to the lipoyl domains of lipoate-dependent enzymes, thereby converting the octanoylated domains into lipoylated derivatives. Degradation of acyl carrier protein or of lipoate derivatized proteins will lead to free N(6)-(Octanoyl)lysine. N(6)-(Octanoyl)lysine is a modified lysine amino acid that is normally found in acyl carrier protein. The enzyme lipoyl(octanoyl) transferase (EC 2.3.1.181) catalyzes this amino acid residue modification with the following reaction:
3-Hydroxyhexadecanoic acid
3-Hydroxyhexadecanoic acid (CAS: 2398-34-7) is a long-chain hydroxy fatty acid that is the 3-hydroxy derivative of palmitic acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.
5-Hydroxyhexadecanoic acid
5-Hydroxyhexadecanoic acid is a hydroxy fatty acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.
9-Hydroxyhexadecanoic acid
9-Hydroxyhexadecanoic acid is a hydroxy fatty acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.
13-Hydroxyhexadecanoic acid
13-Hydroxyhexadecanoic acid is a hydroxy fatty acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.
6-Hydroxyhexadecanoic acid
6-Hydroxyhexadecanoic acid is a hydroxy fatty acid. In humans, fatty acids are predominantly formed in the liver and adipose tissue, and mammary glands during lactation.
5alpha-Androstenone
Androgen metabolite which causes ``boar taint in pigmeat products. 5alpha-Androst-16-en-3-one is found in wild celery, parsnip, and animal foods.
Exametazime
Pilsicainide
C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D049990 - Membrane Transport Modulators
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid
(1S,4S,9R,10S,13R,14R)-5,5,9,14-Tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene
9beta-Pimara-7,15-diene
9beta-pimara-7,15-diene is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. 9beta-pimara-7,15-diene can be found in rice, which makes 9beta-pimara-7,15-diene a potential biomarker for the consumption of this food product.
ent-Sandaracopimaradiene
Ent-sandaracopimaradiene, also known as (-)-8(14),15-isopimaradiene or (-)-isopimara-8(14),15-diene, is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Thus, ent-sandaracopimaradiene is considered to be an isoprenoid lipid molecule. Ent-sandaracopimaradiene can be found in rice, which makes ent-sandaracopimaradiene a potential biomarker for the consumption of this food product.
taxa-4,11-diene
Taxa-4,11-diene belongs to taxanes and derivatives class of compounds. Those are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] propellane ring system. Taxa-4,11-diene can be found in a number of food items such as peach, tronchuda cabbage, european cranberry, and arrowroot, which makes taxa-4,11-diene a potential biomarker for the consumption of these food products. Enzymatically, taxadiene is produced from geranylgeranyl pyrophosphate by taxadiene synthase. A biochemical gram-scale production of taxadiene has been reported in 2010 using genetically engineered Escherichia coli .
Chenopotetraol
1,1,4a-Trimethyl-6-methylene-5-(3-methylene-4-pentenyl)decahydronaphthalene #
Phenanthrene, 7-ethenyl-1,2,3,4,4a,5,6,7,8,9,10,10a-dodecahydro-1,1,4a,7-tetramethyl-
7,11,15-trimethyl-3-methylene-1,6,10,14-hexadecatetraene
Rupestrinol
16-hydroxypalmitic acid
An omega-hydroxy-long-chain fatty acid that is hexadecanoic acid (also known as palmitic acid) which is substituted at position 16 by a hydroxy group. It is a key monomer of cutin in the plant cuticle. 16-Hydroxy hexadecanoic acid is a hydroxylated fatty acid where the terminal (omega) carbon has been hydroxylated. In animal tissues, a family of enzymes termed cytochromes P450s are involved in fatty acid oxidation, hydroxylating with high specificity at the energetically unfavorable terminal (omega) or omega-1 carbons. Hydroxy fatty acids primarily come from consumption of plant products (vegetables or fruits) or from cows milk. Omega hydroxy fatty acids are found in the structure of suberin, a lipid polyester present in plant cell walls, and of cutin, a lipid polyester which is a component of the plant cuticle. These apoplastic structures are important plant-environment interfaces which act as barriers limiting water and nutrient loss and protecting plants from radiation and pathogens. [HMDB] Acquisition and generation of the data is financially supported in part by CREST/JST.
[1S-(1alpha,2beta,4abeta,7beta,8alpha,8aalpha)]-Decahydro-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-1,2,8-naphthalenetriol
5alphaH,7alphaH-eudesman-4alpha,6alpha,11,12-tetraol
(4abeta,4balpha,8abeta,10aalpha)-8-ethenyl-7-methylene-tetradecahydro-1,1,4a-trimethylphenanthrene
(+)-1-methyl-4-(5,9-dimethyl-1-methylenedeca-4,8-dienyl)cyclohexene|(+)-axinyssene|(-)-axinyssene|(4S)-1-methyl-4-[(4E)-5,9-dimethyl-1-methylene-4,8-decadienyl]cyclohexene
1,1,5-trimethyl-6-(3-hydroxy-3-methyl-pent-4-enyl)-tetralin
14-hydroxypalmitic acid
A hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 14.
19-Nor-7,15-isopimaradien-3-one|19-Norisopimara-7,15-dien-3-on
3beta-Hydroxyandrosta-5,16-dien|5,16-Androstadien-3beta-ol|Androsta-5,16-dien-3?-ol|Androsta-5,16-dien-3beta-ol
phomopsene
A tetracyclic diterpene that is (6aS,6bR,10aR)-1,2,3,5,6,6a,6b,7,8,9,9a,10-dodecahydrodicyclopenta[a,d]indene substituted by methyl groups at positions 1, 4, 7, 7 and 9a, respectively.
(5S,6E,10R)-3,5,10,11-tetrahydroxy-3,7,11-trimethyldodeca-1,6-diene|amarantholidol A
1-(1,5-dimethylhex-4-enyl)-4,8-dimethylspiro[4.5]-deca-1,7-diene|Viscida-3,9,14-triene|viscida-4,9,14-triene
(5R,7R,9S,11R)-5-(dimethylamino)-11-ethenyl-5,6,7,8,9,10-hexahydro-7-methyl-5,9-methanocycloocta[b]pyridine-2(1H)-one|8,15-dihydro-huperzinine
4alpha,6beta,7alpha,10beta-tetrahydroxy-1,5-cis-guaiane|alismorientol A
(2Z,6E)-3,7,11-trimethyldodeca-2,6-diene-1,8,10,11-tetrol|agripilol D
agripilol A|rel-(2R,4aR,5R,6S,8aS)-decahydro-5,6-bis(hydroxymethyl)-1,1,4a-trimethylnaphthalene-2,6-diol
actinopolysporin A
A natural product found in Actinopolyspora erythraea YIM 90600.
lobophytumin D
A diterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by methyl groups at positions 4a and 8 and a 6-methylhepta-1,5-dien-2-yl group at position 2 (the 2S,4aR,8aR-stereoisomer). It has been isolated from from the Hainan soft coral Lobophytum cristatum.
lobophytumin C
A diterpenoid that is decahydronaphthalene substituted by a methyl group at position 4a, a methylidiene group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 7 (the 4aS,7S,8aR-stereoisomer). It has been isolated from the Hainan soft coral Lobophytum cristatum.
rel-(3S,6S,7R,10R)-7,10-epoxy-3,7,11-trimethyldodec-1-ene-3,6,11-triol
(6E)-8,11-Dihydroxy-8-(hydroxymethyl)-5-(1-methylethyl)undec-6-en-2-one
inulasalene|rel-(1S,2S,3R,4S,5S,6Z,8S)-4,7-dimethyl-3-(1-methylethyl)cyclodec-6-ene-1,2,5,8-tetrol
(10bR)-2abeta,4,4,6abeta,10-Pentamethyl-2,2a,3,4,4aalpha,5,6,6a,7,8,9,10-dodecahydropentaleno[1,6-cd]azulene
(+)-beta-araneosene|(1S*,11R*)-dolabella-3(E),7(E),12(18)-triene
4beta,19-epoxy-18-nor-ent-kaurene|ent-4alpha,19-Epoxy-18-nor-16-kaurene
19-Nor-8(14),15-isopimaradien-3-one|19-Norisopimara-8(14),15-dien-3-on
(5E,10R)-3,7,10,11-tetrahydroxy-3,7,11-trimethyldodeca-1,5-diene|amarantholidol B
1,5-Dimethyl-8-(5-methyl-1-methylene-4-hexenyl)-1,5-cyclodecadiene|13-prenylgermacra-4Z,1(10Z),11-triene
1,8-dimethylhex-4-(5-methyl-1-methylenehex-4-enyl)spiro[4.5]-dec-7-ene|viscida-3,11(18),14-triene
(3R,3aS,5aS,9R,9aS,11aR)-3,5a,9,11a-tetramethyl-2-methylenedodecahydro-4H-pentaleno[6a,1-c]indene|waihoensene
18-Norabieta-8,11,13-trien-4α-ol
(E)-4-((3aS)-1,8-dimethyl-2,3,8,8a-tetrahydropyrrolo[2,3-b]indol-3a(1H)-yl)-2-methylbut-2-en-1-ol
2-hydroxy Palmitic Acid
A 2-hydroxy fatty acid comprising a C16 straight chain carrying a hydroxy substituent at position 2. 2-Hydroxypalmitic acid is an intermediate in phytosphingosine metabolism[1].
5a-Androst-3-en-17-one
D006730 - Hormones, Hormone Substitutes, and Hormone Antagonists > D006728 - Hormones
Jalapinolic acid
A hydroxypalmitic acid that is palmitic acid substituted by hydroxy group at position 11 (the 11S stereoisomer).
7(14)-Bisabolene-2,3,10,11-tetrol
ent-8(14),15-Pimaradiene
stemar-13-ene
1,7,8,10,11,12,13,15,16,17-decahydro-10,13-dimethyl-2H-cyclopenta[a]phenanthren-3(6H,9H,14H)-one
TERT-BUTYL 4-((3-METHOXYPROPYL)AMINO)PIPERIDINE-1-CARBOXYLATE
1-BOC-2-[(2-METHOXY-ETHYLAMINO)-METHYL]-PIPERIDINE
1-BOC-3-[(2-METHOXY-PROPYLAMINO)-METHYL]-PYRROLIDINE
Ethanone, 1-[8-(phenylmethyl)-2,8-diazaspiro[4.5]dec-2-yl]
TERT-BUTYL ((S)-2-AMINO-3-((R)-TETRAHYDRO-2H-PYRAN-3-YL)PROPYL)(METHYL)CARBAMATE
tert-Butyl 4-(2-methoxyethylamino)azepane-1-carboxylate
TERT-BUTYL ((S)-1-AMINO-3-((R)-TETRAHYDRO-2H-PYRAN-3-YL)PROPAN-2-YL)(METHYL)CARBAMATE
(R)-2-hydroxypalmitic acid
Occurs in wool fat, which is used as a chewing gum softener.
5-((6-((Aminomethyl)amino)-1-oxohexyl)amino)pentanoic acid
(E,E)-7,11,15-Trimethyl-3-methylene-hexadeca-1,6,10,14-tetraene
Dimethisoquin
D - Dermatologicals > D04 - Antipruritics, incl. antihistamines, anesthetics, etc. > D04A - Antipruritics, incl. antihistamines, anesthetics, etc. > D04AB - Anesthetics for topical use D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants > D000777 - Anesthetics D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents C78272 - Agent Affecting Nervous System > C245 - Anesthetic Agent
pilsicainide
C78274 - Agent Affecting Cardiovascular System > C47793 - Antiarrhythmic Agent D002317 - Cardiovascular Agents > D026941 - Sodium Channel Blockers D002317 - Cardiovascular Agents > D000889 - Anti-Arrhythmia Agents D049990 - Membrane Transport Modulators
Alismorientol A
A guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity.
(4aS,4bS)-1,1,4a-trimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene
(3E,7E)-dolathalia-3,7,11-triene
A bicyclic diterpene consisting of 2,3,5,6,9,10,13,13a-octahydro-1H-benzo[11]annulene carrying five methyl substituents at positions 3, 3, 7, 11 and 13a.
(1Z,5Z,9E)-1,5,9-trimethyl-12-propan-2-ylidenecyclotetradeca-1,5,9-triene
Lycosantalene
A carbotricyclic compound that is tricyclo[2.2.1.0(2,6)]heptane carrying methyl groups at position 1 and 7 and a (6Z)-2,6-dimethylnona-2,6-dien-9-yl group at position 7. It is a diterpene produced by a terpenoid biosynthetic gene cluster in tomatoes.
(4aS,8R,8aS)-4,4,8a-trimethyl-7-methylidene-8-(3-methylidenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene
(1RS,3aSR,8aRS)-3a,6-dimethyl-1-(6-methylhepta-2,5-dien-2-yl)-1,2,3,3a,4,7,8,8a-octahydrohydroazulene
(1Z,5Z,9E,12R)-1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradeca-1,5,9-triene
(4R,9R,10R)-5,5,9-trimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane
(3R,5aS,8aR,10bS)-3,5a,8a-trimethyl-10-methylidene-2,3,3a,4,5,6,7,8,9,10a,10b,10c-dodecahydro-1H-pyrene
(2E,2E)-3,3-((2,2-dimethylpropane-1,3-diyl)bis(azanediyl))bis(butan-2-one)dioxime
(1S,4S,9R,10S,13R,14R)-5,5,9,14-Tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene
[3-carboxy-2-[(E)-hept-3-enoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(E)-hept-4-enoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(E)-hept-5-enoyl]oxypropyl]-trimethylazanium
[3-carboxy-2-[(E)-hept-2-enoyl]oxypropyl]-trimethylazanium
(E,E,E)-3,7,11,15-Tetramethylhexadeca-1,3,6,10,14-pentaene
methyl (E)-8,9-dihydroxy-2,4,6,8-tetramethyldec-2-enoate
(4aS,5R,9R,11S)-1,1,5,8,11-pentamethyl-8-vinyl-1,2,3,4,4a,5,6,7,8,9-decahydro-5,9-methanobenzocyclooctene
(1S,3aR,5E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene
1,5,9-Cyclotetradecatriene, 13-isopropenyl-2,6,10-trimethyl-, (-)-
(1s,2R,3aS,3bR,5S,6aR)-2,4,4,5,6a-pentamethyl-2,3,3a,3b,4,5,6,6a-octahydrospiro[cyclopentane-1,1-cyclopenta[a]pentalene]
4,6,10-Trimethyl-1-(propan-2-yl)-1,2,3,4,5,8,9,9a-octahydro-5,9,4a-(propane[1,1,3]triyl)benzo[7]annulene
(3R,10S)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),6-diene
(1S,4S,10S,11S,14R)-4,8,14-trimethyl-11-propan-2-yltricyclo[8.4.0.01,5]tetradeca-5,8-diene
Talarodiene
A diterpene that is produced by a cryptic type I diterpene synthase in marine-derived fungus Aspergillus flavipes.
N-[(5S)-5-(butanoylamino)-6-hydroxyhexyl]butanamide
(5E,14R)-6,11,11,14-tetramethyl-2-methylidenetricyclo[7.6.0.010,14]pentadec-5-ene
(5aR,9aS,10aR)-5a,10a-dimethyl-9-methylidene-3-propan-2-yl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene
4-Butyl-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carbonitrile
(1Z,5E,14R)-2,6,11,11,14-pentamethyltricyclo[7.6.0.010,14]pentadeca-1,5-diene
(1R,4S,4aR,7E,11E,12aR)-4,7,11-trimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,9,10,12a-decahydrobenzo[10]annulene
(1S,2S,9S,10S)-2,6,12-trimethyl-9-propan-2-yltricyclo[8.4.0.01,5]tetradeca-5,11-diene
(Z,2R,3R,8S,9S)-2-ethyl-3-hydroxy-8-methoxy-9-methylundec-5-enoic acid
4,8,14,15,15-Pentamethylbicyclo(9.3.1)pentadeca-4(E),8(E),14-triene
3-(2-Isopropylaminoanilino)-5,5-dimethyl-2-cyclohexen-E-one
3-Ethyl-1,1,3,5,8-pentamethyl-5H,6H-pyrano(4,5-F)indan
(1E,5Z,9E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene
Ent-atiserene
A diterpene that is the enantiomer of atisane which has undergone formal dehydrogenation to indroduce an exocyclic double bond at position 16.
isopimara-8(14),15-diene
A diterpene derived from pimarane by dehydrogenation across the C(8)-C(14) and C(15)-C(16) bonds
(R)-2-Hydroxyhexadecanoic acid
The R-enantiomer of 2-hydroxypalmitic acid.
5alpha-androst-16-en-3-one
An androstanoid that is 5alpha-androst-16-ene substituted by an oxo group at position 3. It is a steroid pheromone found in high concentrations in the saliva of male pigs,.
para-camphorene
A cycloalkene that is cyclohexene substituted by 2-methylpent-2-en-5-yl and 6-methylhepta-1,5-dien-2-yl groups at positions 1 and 4, respectively. It is a diterpene isolated from several plant species.
(S)-2-Hydroxyhexadecanoic acid
The S-enantiomer of 2-hydroxypalmitic acid.
gamma-Camphorene
A cycloalkene that is cyclohexene substituted by 2-methylpent-2-en-5-yl and 6-methylhepta-1,5-dien-2-yl groups at positions 1 and 5, respectively. It is a diterpene isolated from several plant species.
15-hydroxypalmitic acid
A hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 15.
rel-(1R,2E,4R,7E,11S,12R)-2,7,18-Dolabellatriene
A natural product found in Dilophus spiralis.
hydroxypalmitic acid
A hydroxy fatty acid that is palmitic (hexadecanoic) acid substituted with one hydroxy group.
(1R,3E,7E,11S,12S)-3,7,18-Dolabellatriene
A natural product found in Dilophus spiralis.
(15R)-15-hydroxypalmitic acid
An (omega-1)-hydroxy fatty acid that is hexadecanoic acid in which the 15-pro-R hydrogen is replaced by a hydroxy group.
(R)-cembrene A
A fourteen-membered macrocyclic diterpene consisting of 1,5,9-trimethyl-12-(prop-1-en-2-yl)cyclotetradecane having three endocyclic double bonds located at positions 1, 5 and 9.
variediene
A tricyclic diterpene that was initially produced by a chimeric terpene synthase gene found in the fungus Emericella variecolor which was heterologously expressed in Aspergillus oryzae.
10-hydroxypalmitic acid
A hydroxypalmitic acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 10.
(5alpha)-androst-3-en-17-one
An androstanoid that is (5alpha)-androst-3-ene substituted by an oxo group at position 5.
3-Hydroxypalmitic acid
A long-chain fatty acid that is the 3-hydroxy derivative of palmitic acid.
(1r,4s)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-5-ene-1,4-diol
3-isopropyl-3a,9-dimethyl-6-methylidene-1h,2h,3h,4h,5h,6ah,7h,8h,10ah,10bh-cyclohexa[e]azulene
1,1-dimethyl-2-(3-methyl-7-methylidenenona-3,8-dien-1-yl)-3-methylidenecyclohexane
(1s,2s,7s,10s,12r)-2,6,6,13-tetramethyltetracyclo[10.3.1.0¹,¹⁰.0²,⁷]hexadec-13-ene
(1r,4r,9r,10s,13r)-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene
(4s)-4-[(5e)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1-methylcyclohex-1-ene
(1s,4s,9s,10s,13r)-5,5,9,13-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadec-14-ene
(1s,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
6-methyl-4-(6-methylhept-5-en-2-yl)-1-methylidene-3,4,4a,7,8,8a-hexahydro-2h-naphthalene
12-isopropyl-1,5-dimethyl-9-methylidenecyclotetradeca-1,5,10-triene
(2e)-2,6,10-trimethyldodeca-2,11-diene-1,6,7,10-tetrol
(1e,3e,6z,10e,14s)-14-isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene
(1e,3z,6e,10z)-14-isopropyl-3,7,11-trimethylcyclotetradeca-1,3,6,10-tetraene
(4r,4as,8ar)-1,6-dimethyl-4-[(2r)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydronaphthalene
(1s,2s,4as,7r,8s,8as)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-octahydronaphthalene-1,2,8-triol
(1s,4s,8r,9s,12r,15r)-4,8,12,15-tetramethyl-14-methylidenetetracyclo[7.6.0.0¹,¹².0⁴,⁹]pentadecane
(1r,4s,9s,10s,13r)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane
(2e,6r)-6-[(2r,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-ene-1,6-diol
(3s,3ar,5ar,10ar,10br)-5a,8,10b-trimethyl-3-(prop-1-en-2-yl)-1h,2h,3h,3ah,4h,5h,6h,9h,10h,10ah-cyclohepta[e]indene
(1e,3e,11e)-4-isopropyl-1,7,11-trimethylcyclotetradeca-1,3,7,11-tetraene
4-(hydroxymethyl)-6-isopropyl-8a-methyl-octahydronaphthalene-1,4,5-triol
(9s,12r)-5,5,9,13-tetramethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane
2-[5-(3-hydroxy-2,3-dimethylcyclopentyl)-5-methyloxolan-2-yl]propane-1,2-diol
1-(dimethylamino)-13-ethenyl-11-methyl-6-azatricyclo[7.3.1.0²,⁷]trideca-2,4,6-trien-5-ol
5,6-bis(hydroxymethyl)-1,1,4a-trimethyl-hexahydro-2h-naphthalene-2,6-diol
(3r,6e,8s,10s)-2,6,10-trimethyldodeca-6,11-diene-2,3,8,10-tetrol
18-nordehydroabietan-4alpha-ol
{"Ingredient_id": "HBIN002141","Ingredient_name": "18-nordehydroabietan-4alpha-ol","Alias": "18-nordehydroabietan-4\u03b1-ol","Ingredient_formula": "C19H28O","Ingredient_Smile": "CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)O)C","Ingredient_weight": "0","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "31723;15726","TCMSP_id": "NA","TCM_ID_id": "21358","PubChem_id": "NA","DrugBank_id": "NA"}
1β,4β,6α,15-tetrahydroxyeudesmane
{"Ingredient_id": "HBIN002363","Ingredient_name": "1\u03b2,4\u03b2,6\u03b1,15-tetrahydroxyeudesmane","Alias": "NA","Ingredient_formula": "C15H28O4","Ingredient_Smile": "CC(C)C1CCC2(C(CCC(C2C1O)(CO)O)O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "21091","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
androst-4-en-3-one
{"Ingredient_id": "HBIN016030","Ingredient_name": "androst-4-en-3-one","Alias": "NA","Ingredient_formula": "C19H28O","Ingredient_Smile": "CC12CCCC1C3CCC4=CC(=O)CCC4(C3CC2)C","Ingredient_weight": "272.4 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "6808","PubChem_id": "250294","DrugBank_id": "NA"}
