Exact Mass: 506.3243

Theasapogenol A

4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol

Theasapogenol A is found in tea. Sapogenol isolated from seeds of china tea and other plants. May or may not be present in the leaves. Theasapogenol A is found together with various acylated derivation and their glucosides for which refs. are give Sapogenol isolated from seeds of china tea and other plants. May or may not be present in the leaves. Found together with various acylated derivs. and their glucosides for which refs. are given. Theasapogenol A is found in tea.

(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide

6-(1-hydroxy-1-{7,8,11-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}ethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

(5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide is found in fruits. (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide is a constituent of Physalis peruviana (Cape gooseberry). Constituent of Physalis peruviana (Cape gooseberry). (5alpha,6beta,14alpha,20R,22R)-5,6,14,20,27-Pentahydroxy-1-oxowith-24-enolide is found in fruits.

Chenodeoxycholylasparagine

3-carbamoyl-2-(4-{5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}pentanamido)propanoic acid

C28H46N2O6 (506.3356)

Chenodeoxycholylasparagine belongs to a class of molecules known as bile acid-amino acid conjugates. These are bile acid conjugates that consist of a primary bile acid such as cholic acid, doxycholic acid and chenodeoxycholic acid, conjugated to an amino acid. Chenodeoxycholylasparagine consists of the bile acid chenodeoxycholic acid conjugated to the amino acid Asparagine conjugated at the C24 acyl site.Bile acids play an important role in regulating various physiological systems, such as fat digestion, cholesterol metabolism, vitamin absorption, liver function, and enterohepatic circulation through their combined signaling, detergent, and antimicrobial mechanisms (PMID: 34127070). Bile acids also act as detergents in the gut and support the absorption of fats through the intestinal membrane. These same properties allow for the disruption of bacterial membranes, thereby allowing them to serve a bacteriocidal or bacteriostatic function. In humans (and other mammals) bile acids are normally conjugated with the amino acids glycine and taurine by the liver. This conjugation catalyzed by two liver enzymes, bile acid CoA ligase (BAL) and bile acid CoA: amino acid N-acyltransferase (BAT). Glycine and taurine bound BAs are also referred to as bile salts due to their decreased pKa and complete ionization resulting in these compounds being present as anions in vivo. Unlike glycine and taurine-conjugated bile acids, these recently discovered bile acids, such as Chenodeoxycholylasparagine, are produced by the gut microbiota, making them secondary bile acids (PMID: 32103176) or microbially conjugated bile acids (MCBAs) (PMID: 34127070). Evidence suggests that these bile acid-amino acid conjugates are produced by microbes belonging to Clostridia species (PMID: 32103176). These unusual bile acid-amino acid conjugates are found in higher frequency in patients with inflammatory bowel disease (IBD), cystic fibrosis (CF) and in infants (PMID: 32103176). Chenodeoxycholylasparagine appears to act as an agonist for the farnesoid X receptor (FXR) and it can also lead to reduced expression of bile acid synthesis genes (PMID: 32103176). It currently appears that microbially conjugated bile acids (MCBAs) or amino acid-bile acid conjugates are only conjugated to cholic acid, deoxycholic acid and chenodeoxycholic acid (PMID: 34127070). It has been estimated that if microbial conjugation of bile acids is very promiscuous and occurs for all potential oxidized, epimerized, and dehydroxylated states of each hydroxyl group present on cholic acid (C3, C7, C12) in addition to ring orientation, the total number of potential human bile acid conjugates could be over 2800 (PMID: 34127070).

Deoxycholylasparagine

2-[(4-{5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}-1-hydroxypentylidene)amino]-3-(C-hydroxycarbonimidoyl)propanoate

C28H46N2O6 (506.3356)

Deoxycholylasparagine belongs to a class of molecules known as bile acid-amino acid conjugates. These are bile acid conjugates that consist of a primary bile acid such as cholic acid, doxycholic acid and chenodeoxycholic acid, conjugated to an amino acid. Deoxycholylasparagine consists of the bile acid deoxycholic acid conjugated to the amino acid Asparagine conjugated at the C24 acyl site.Bile acids play an important role in regulating various physiological systems, such as fat digestion, cholesterol metabolism, vitamin absorption, liver function, and enterohepatic circulation through their combined signaling, detergent, and antimicrobial mechanisms (PMID: 34127070). Bile acids also act as detergents in the gut and support the absorption of fats through the intestinal membrane. These same properties allow for the disruption of bacterial membranes, thereby allowing them to serve a bacteriocidal or bacteriostatic function. In humans (and other mammals) bile acids are normally conjugated with the amino acids glycine and taurine by the liver. This conjugation catalyzed by two liver enzymes, bile acid CoA ligase (BAL) and bile acid CoA: amino acid N-acyltransferase (BAT). Glycine and taurine bound BAs are also referred to as bile salts due to their decreased pKa and complete ionization resulting in these compounds being present as anions in vivo. Unlike glycine and taurine-conjugated bile acids, these recently discovered bile acids, such as Deoxycholylasparagine, are produced by the gut microbiota, making them secondary bile acids (PMID: 32103176) or microbially conjugated bile acids (MCBAs) (PMID: 34127070). Evidence suggests that these bile acid-amino acid conjugates are produced by microbes belonging to Clostridia species (PMID: 32103176). These unusual bile acid-amino acid conjugates are found in higher frequency in patients with inflammatory bowel disease (IBD), cystic fibrosis (CF) and in infants (PMID: 32103176). Deoxycholylasparagine appears to act as an agonist for the farnesoid X receptor (FXR) and it can also lead to reduced expression of bile acid synthesis genes (PMID: 32103176). It currently appears that microbially conjugated bile acids (MCBAs) or amino acid-bile acid conjugates are only conjugated to cholic acid, deoxycholic acid and chenodeoxycholic acid (PMID: 34127070). It has been estimated that if microbial conjugation of bile acids is very promiscuous and occurs for all potential oxidized, epimerized, and dehydroxylated states of each hydroxyl group present on cholic acid (C3, C7, C12) in addition to ring orientation, the total number of potential human bile acid conjugates could be over 2800 (PMID: 34127070).

Bemcentinib

1-{3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl}-N3-[7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazole-3,5-diamine

C30H34N8 (506.2906)

Anadur

(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-(4-hexoxyphenyl)propanoate

C33H46O4 (506.3396)

Chromogenic Substrate S-2266

2-[(2-Amino-1-hydroxy-3-methylbutylidene)amino]-N-{4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl}-4-methylpentanimidate

C23H38N8O5 (506.2965)

R1-Barrigenol

4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,6,10-pentol

R1-barrigenol is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. R1-barrigenol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). R1-barrigenol can be found in tea, which makes r1-barrigenol a potential biomarker for the consumption of this food product.

Gymnemagenin

(3R,4R,4aR,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol

Gymnemagenin is a natural product found in Gymnema sylvestre with data available. See also: Gymnema sylvestre leaf (part of). Gymnemagenin is a triterpenoid isolated from G. sylvestre. Gymnemagenin is an agent for diabetes and obesity and also possesses antiviral properties[1][2]. Gymnemagenin is a triterpenoid isolated from G. sylvestre. Gymnemagenin is an agent for diabetes and obesity and also possesses antiviral properties[1][2].

Quadrangularic acid L

Protoescigenin is a natural product found in Aesculus indica with data available. Protoescigenin is the main aglycone of horse chestnut saponin mixture known as escin. Protoescigenin is selected as substrate for exploratory chemistry towards selective protection, followed by propargyl ether formation and subsequent condensation with azido-monosaccharides, to obtain novel triazole linked conjugates of the triterpene[1].

19-hydroxy-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosanoic acid

NCGC00384950-01!19-hydroxy-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosanoic acid

C26H50O9 (506.3455)

C30H50O6_13,17,24,25-Tetrahydroxy-16,23-epoxydammaran-3-one

NCGC00380960-01_C30H50O6_13,17,24,25-Tetrahydroxy-16,23-epoxydammaran-3-one

SODIUM TAUROLITHOCHOLATE

C26H45NNaO5S (506.2916)

ST 29:3;O7

2beta,14alpha,22R,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-3beta-yl acetate

Penicisteroid G

16beta-acetoxy-3beta,,5alpha,6beta,7beta-tetrahydroxyergost-5,22E-diene

Penicisteroid A

16beta-acetoxy-3beta,,6beta,7beta,11beta-tetrahydroxy-5alpha-ergost-22E-diene

Combretanone B

7beta,23,24,25,28-pentahydroxy-9beta,19-cyclolanostan-3-one

A pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24S*, 25 and 28. It has been isolated from the leaves of Combretum quadrangulare.

Zenkersterone

2beta,3beta,14alpha 20R-tetrahydroxy-26(22)-olid-5beta-ergost-7-en-6-one

[2-(hexanoyloxymethyl)-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-3-propoxypropyl] heptanoate

C26H50O9 (506.3455)

Cholan-24-oic acid,6-ethylidene-3-hydroxy-7-oxo-,phenylmethyl ester, (3α,5β)-

C33H46O4 (506.3396)

2,3-Bis[(1-oxooctyl)oxy]propyl beta-D-galactopyranoside

C25H46O10 (506.3091)

19-Nortestosterone 4-hexyloxyphenylpropionate

C33H46O4 (506.3396)

Bemcentinib

C30H34N8 (506.2906)

C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials, Guide to PHARMACOLOGY C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C1967 - Tyrosine Kinase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

R428 R-Enantiomer

C30H34N8 (506.2906)

Hexaepoxysqualene

[(E)-2-acetamido-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C25H51N2O6P (506.3485)

[(2S,3R,4S,6R)-2-[[(3E,5S,6S,7S,9R,11E,13E,15S,16R)-16-ethyl-5,7,9,15-tetramethyl-2,10-dioxo-1-oxacyclohexadeca-3,11,13-trien-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethylazanium

C29H48NO6+ (506.3481)

Deoxycholylasparagine

C28H46N2O6 (506.3356)

[3-carboxy-2-[(4E,7E,10E,13E,16E)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoyl]oxypropyl]-trimethylazanium

C29H48NO6+ (506.3481)

2-[[3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C25H49NO7P+ (506.3246)

1,2-Dioctanoyl-3-beta-d-galactosyl-sn-glycerol

C25H46O10 (506.3091)

A 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as octanoyl.

Ile-Leu-Val-Tyr

TG(27:3)

{"Ingredient_id": "HBIN001136","Ingredient_name": "13\u03b2,17\u03b2-epoxyalisol a","Alias": "NA","Ingredient_formula": "C30H50O6","Ingredient_Smile": "CC(CC(C(C(C)(C)O)O)O)C12CCC3(C1(O2)CC(C4C3(CCC5C4(CCC(=O)C5(C)C)C)C)O)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "SMIT15275","TCMID_id": "7049","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

(20r,22r)-5α,6β,14α,20,27-pentahydroxy-1-oxowitha-24-enolide

{"Ingredient_id": "HBIN003440","Ingredient_name": "(20r,22r)-5\u03b1,6\u03b2,14\u03b1,20,27-pentahydroxy-1-oxowitha-24-enolide","Alias": "NA","Ingredient_formula": "C28H42O8","Ingredient_Smile": "CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C3CC(C5(C4(C(=O)CCC5)C)O)O)C)O)O)CO","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "16845","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

2,3,16,20,25-pentahydroxy-5-cucurbiten-22-one

{"Ingredient_id": "HBIN003796","Ingredient_name": "2,3,16,20,25-pentahydroxy-5-cucurbiten-22-one","Alias": "NA","Ingredient_formula": "C30H50O6","Ingredient_Smile": "NA","Ingredient_weight": "506.71","OB_score": "NA","CAS_id": "132741-66-3","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "9024","PubChem_id": "NA","DrugBank_id": "NA"}

2,3,16,20,25-pentahydroxy-9-methyl-19-nor-lanost-5-en-22-one

(6r)-6-[(1s)-1-[(1r,3as,3bs,5r,5ar,6s,7s,9ar,9bs,11as)-5,5a,6,7-tetrahydroxy-9a,11a-dimethyl-9-oxo-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

(1s,3as,5ar,7r,8s,9ar,9br,10r,11ar)-1-[(2r,4r,5r)-2,4-dimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-3a,7,8,10-tetrahydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one

(1s,3r)-7-{[(1s,2r,4as,8as)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]methoxy}-1,3,5-trimethoxy-6-methyl-1,3-dihydro-2-benzofuran-4-carboxylic acid

(3s,3as,6ar,9ar,9bs)-3-{[(3s,5as,9as,9bs)-5a,8-dimethyl-2-oxo-3h,3ah,4h,5h,6h,9h,9ah,9bh-naphtho[1,2-b]furan-3-yl]methyl}-6,9-dimethylidene-3-(2-oxopropyl)-octahydroazuleno[4,5-b]furan-2-one

C32H42O5 (506.3032)

(2r,3'r,4as,4br,6ar,8s,9r,10ar,10br,12s)-3',7,7-tris(hydroxymethyl)-12-methoxy-3',4a,4b,10a-tetramethyl-4,5,6,6a,8,9,10,10b,11,12-decahydro-3h-spiro[chrysene-2,1'-cyclopentane]-8,9-diol

2-(2-{9-hydroxy-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-2-yl}ethyl)-2,3,8,8-tetramethyl-7,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-9-ol

(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r,5s,6r)-2,3,6-trihydroxy-5-(prop-1-en-2-yl)heptan-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one

(1r,3s)-7-{[(1s,2r,4as,8as)-2-hydroxy-2,5,5,8a-tetramethyl-hexahydro-1h-naphthalen-1-yl]methoxy}-1,3,5-trimethoxy-6-methyl-1,3-dihydro-2-benzofuran-4-carboxylic acid

(3s,4s)-4-[(2r,3r)-3-[(1s,3as,5ar,7s,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxybutyl]-3-methyloxolan-2-one

(1r,2r,3r,4r,6r)-3-ethyl-3-hydroxy-2,4,6-trimethyl-5-oxocyclohexyl (2r,3r,4s,6s)-3-hydroxy-2,4-dimethyl-5-oxo-6-(3,5,6-trimethyl-4-oxopyran-2-yl)heptanoate

(6r)-6-[(1s)-1-[(1r,3as,3bs,5r,5as,6s,9as,9bs,11as)-5,5a,6-trihydroxy-9a-(hydroxymethyl)-11a-methyl-9-oxo-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

2-{3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-6-hydroxy-6-methylheptan-3-yl acetate

(3s,4s)-4-[(2r,3r)-3-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,3-dihydroxybutyl]-3-methyloxolan-2-one

(3r,4s,6r)-6-[(1s)-1-[(1s,3ar,3br,5r,5ar,9ar,9bs,11as)-1,3a,5,5a-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-hydroxyethyl]-3,4-dimethyloxan-2-one

(1s,3as,5ar,7r,8s,9ar,9br,11ar)-1-(5-ethyl-2,3,7-trihydroxy-6-methylideneheptan-2-yl)-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one

(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-9a,11a-dimethyl-1-[(2r,3r,5z)-2,3,7-trihydroxy-5-isopropylhept-5-en-2-yl]-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one