Exact Mass: 539.3319

1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea

C28H41N7O4 (539.322)

Cholylmethionine

C29H49NO6S (539.328)

Cholylmethionine 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. Cholylmethionine consists of the bile acid cholic acid conjugated to the amino acid Methionine 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 Cholylmethionine, 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). Cholylmethionine 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).

Chenodeoxycholylphenylalanine

C33H49NO5 (539.3611)

Deoxycholylphenylalanine

C33H49NO5 (539.3611)

1-Nonadecanoyl-glycero-3-phosphoserine

C25H50NO9P (539.3223)

Isariin D

C26H45N5O7 (539.3319)

brasilicardin D

C29H49NO8 (539.3458)

methyl tumonoate B

C29H49NO8 (539.3458)

A natural product found particularly in Oscillatoria margaritifera and Oscillatoria margaritifera.

His Lys Gln Lys

C23H41N9O6 (539.318)

2-Thio-PAF

C26H54NO6PS (539.3409)

Leu Lys His Glu

C24H41N7O7 (539.3067)

Lys Leu His Glu

C24H41N7O7 (539.3067)

Lys Gln His Lys

C23H41N9O6 (539.318)

Aconicarchamine B

C31H41NO7 (539.2883)

Carmichasine B

C31H41NO7 (539.2883)

(9E,15E,19E)-3-(2-amino-2-oxoethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxohenicosa-9,15,19-trienoic acid

C28H45NO9 (539.3094)

13-hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-3-methylidene-15-nonyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone

C28H49N3O7 (539.357)

Putative Chenodeoxycholic acid Phenylalanine conjugate

C33H49NO5 (539.3611)

Putative Phenylalanine conjugated chenodeoxycholic acid

C33H49NO5 (539.3611)

Phenylalanine conjugated chenodeoxycholic acid

C33H49NO5 (539.3611)

Methiocholic acid putative

C29H49NO6S (539.328)

Phenylalanine deoxycholic acid

C33H49NO5 (539.3611)

(9E,15E,19E)-3-(2-amino-2-oxoethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxohenicosa-9,15,19-trienoic acid [IIN-based on: CCMSLIB00000848683]

C28H45NO9 (539.3094)

(9E,15E,19E)-3-(2-amino-2-oxoethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxohenicosa-9,15,19-trienoic acid [IIN-based: Match]

C28H45NO9 (539.3094)

LPS 19:0-d5

C25H50NO9P (539.3223)

Methionine conjugated cholic acid

C29H49NO6S (539.328)

((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-D-phenylalanine

C33H49NO5 (539.3611)

((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-L-phenylalanine

C33H49NO5 (539.3611)

Ala Phe Phe Arg

C27H37N7O5 (539.2856)

Ala Phe Arg Phe

C27H37N7O5 (539.2856)

Ala Arg Phe Phe

C27H37N7O5 (539.2856)

Phe Ala Phe Arg

C27H37N7O5 (539.2856)

Phe Ala Arg Phe

C27H37N7O5 (539.2856)

Phe Phe Ala Arg

C27H37N7O5 (539.2856)

Phe Phe Lys Val

C29H41N5O5 (539.3108)

Phe Phe Arg Ala

C27H37N7O5 (539.2856)

Phe Phe Val Lys

C29H41N5O5 (539.3108)

Phe Lys Phe Val

C29H41N5O5 (539.3108)

Phe Lys Val Phe

C29H41N5O5 (539.3108)

Phe Arg Ala Phe

C27H37N7O5 (539.2856)

Phe Arg Phe Ala

C27H37N7O5 (539.2856)

Phe Val Phe Lys

C29H41N5O5 (539.3108)

Phe Val Lys Phe

C29H41N5O5 (539.3108)

His Lys Lys Lys

C24H45N9O5 (539.3543)

His Lys Lys Gln

C23H41N9O6 (539.318)

His Gln Lys Lys

C23H41N9O6 (539.318)

His Val Val Trp

C27H37N7O5 (539.2856)

His Val Trp Val

C27H37N7O5 (539.2856)

His Trp Val Val

C27H37N7O5 (539.2856)

Lys Phe Phe Val

C29H41N5O5 (539.3108)

Lys Phe Val Phe

C29H41N5O5 (539.3108)

Lys His Lys Lys

C24H45N9O5 (539.3543)

Lys His Lys Gln

C23H41N9O6 (539.318)

Lys His Gln Lys

C23H41N9O6 (539.318)

Lys Lys His Lys

C24H45N9O5 (539.3543)

Lys Lys His Gln

C23H41N9O6 (539.318)

Lys Lys Lys His

C24H45N9O5 (539.3543)

Lys Lys Gln His

C23H41N9O6 (539.318)

Lys Gln Lys His

C23H41N9O6 (539.318)

Lys Val Phe Phe

C29H41N5O5 (539.3108)

Gln His Lys Lys

C23H41N9O6 (539.318)

Gln Lys His Lys

C23H41N9O6 (539.318)

Gln Lys Lys His

C23H41N9O6 (539.318)

Arg Ala Phe Phe

C27H37N7O5 (539.2856)

Arg Phe Ala Phe

C27H37N7O5 (539.2856)

Arg Phe Phe Ala

C27H37N7O5 (539.2856)

Val Phe Phe Lys

C29H41N5O5 (539.3108)

Val Phe Lys Phe

C29H41N5O5 (539.3108)

Val His Val Trp

C27H37N7O5 (539.2856)

Val His Trp Val

C27H37N7O5 (539.2856)

Val Lys Phe Phe

C29H41N5O5 (539.3108)

Val Val His Trp

C27H37N7O5 (539.2856)

Val Val Trp His

C27H37N7O5 (539.2856)

Val Trp His Val

C27H37N7O5 (539.2856)

Val Trp Val His

C27H37N7O5 (539.2856)

Trp His Val Val

C27H37N7O5 (539.2856)

Trp Val His Val

C27H37N7O5 (539.2856)

Trp Val Val His

C27H37N7O5 (539.2856)

PS(19:0/0:0)

C25H50NO9P (539.3223)

PS(O-20:0/0:0)

C26H54NO8P (539.3587)

13-Hydroxy-6-(1-hydroxyethyl)-9-isopropyl-12,14-dimethyl-3-methylene-15-nonyl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone

C28H49N3O7 (539.357)

LPS 19:0

C25H50NO9P (539.3223)

LPS O-20:0

C26H54NO8P (539.3587)

LPS O-19:1;O

C25H50NO9P (539.3223)

TBAT

C34H51F2NSi (539.3759)

blue 203

C34H41N3O3 (539.3148)

3,3,20,20-Bis(ethylene-dioxy)-5α,17α-dihydroxy-11β-4-(N,N-diMethylaMino)-phenyl-19-norpregna-9(11)-ene

C32H45NO6 (539.3247)

1-OCTADECYL-4-(4-PHENYL-1,3-BUTADIENYL)PYRIDINIUM BROMIDE

C33H50BrN (539.3126)

Quetiapine Impurity-N

C29H41N5O3S (539.293)

1-cyclopentyl-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-6-(4-(morpholinomethyl)phenyl)-1H-indazole-4-carboxamide

C32H37N5O3 (539.2896)

Adamantane-1-carboxylic acid-5-dimethylamino-naphthalene-1-sulfonylamino-octyl-amide

C31H45N3O3S (539.3181)

1-Octadecyl-2-acetamido-2-deoxy-SN-glycerol-3-phosphoethylmethyl sulfide

C26H54NO6PS (539.3409)

N6-Tuberculosinyladenosine

C30H45N5O4 (539.3471)

Deoxycholylphenylalanine

C33H49NO5 (539.3611)

1-O-hexadecyl-2-deoxy-2-thio-S-acetyl-sn-glyceryl-3-phosphorylcholine

C26H54NO6PS (539.3409)

N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

(9E,15E,19E)-3-(2-Amino-2-oxoethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxohenicosa-9,15,19-trienoic acid

C28H45NO9 (539.3094)

N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide

C29H41N5O5 (539.3108)

N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide

C29H41N5O5 (539.3108)

N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide

C29H41N5O5 (539.3108)

N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide

C27H45N3O6S (539.3029)

N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide

C27H45N3O6S (539.3029)

((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-D-phenylalanine

C33H49NO5 (539.3611)

N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide

C29H41N5O5 (539.3108)

N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide

C29H41N5O5 (539.3108)

N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide

C29H41N5O5 (539.3108)

N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide

C29H41N5O5 (539.3108)

N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide

C29H41N5O5 (539.3108)

N-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide

C31H45N3O5 (539.3359)

N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide

C27H45N3O6S (539.3029)

N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide

C27H45N3O6S (539.3029)

N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide

C27H45N3O6S (539.3029)

N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[[(3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide

C31H45N3O5 (539.3359)

N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide

C27H45N3O6S (539.3029)

N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide

C27H45N3O6S (539.3029)

N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide

C27H45N3O6S (539.3029)

((4R)-4-((3R,5S,7R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)-L-phenylalanine

C33H49NO5 (539.3611)

2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-phenylpropanoic acid

C33H49NO5 (539.3611)

globostellatate A(1-)

C32H43O7- (539.3009)

A dioxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid A.

Lnaps 9:0/N-9:0

C24H46NO10P (539.2859)

Lnaps 6:0/N-12:0

C24H46NO10P (539.2859)

Lnaps 7:0/N-11:0

C24H46NO10P (539.2859)

Lnaps 12:0/N-6:0

C24H46NO10P (539.2859)

Lnaps 4:0/N-14:0

C24H46NO10P (539.2859)

Lnaps 3:0/N-15:0

C24H46NO10P (539.2859)

Lnaps 2:0/N-16:0

C24H46NO10P (539.2859)

Lnaps 15:0/N-3:0

C24H46NO10P (539.2859)

Lnaps 5:0/N-13:0

C24H46NO10P (539.2859)

Lnaps 13:0/N-5:0

C24H46NO10P (539.2859)

Lnaps 11:0/N-7:0

C24H46NO10P (539.2859)

Lnaps 8:0/N-10:0

C24H46NO10P (539.2859)

Lnaps 14:0/N-4:0

C24H46NO10P (539.2859)

Lnaps 10:0/N-8:0

C24H46NO10P (539.2859)

Lnaps 16:0/N-2:0

C24H46NO10P (539.2859)

(4E,8E)-2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxytetradeca-4,8-diene-1-sulfonic acid

C30H53NO5S (539.3644)

(E)-2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxytetradec-4-ene-1-sulfonic acid

C30H53NO5S (539.3644)

3-hydroxy-2-[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]amino]decane-1-sulfonic acid

C30H53NO5S (539.3644)

(4E,8E,12E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxytetradeca-4,8,12-triene-1-sulfonic acid

C30H53NO5S (539.3644)

(4E,8E,12E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid

C30H53NO5S (539.3644)

(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]pentadeca-4,8,12-triene-1-sulfonic acid

C30H53NO5S (539.3644)

3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]dodecane-1-sulfonic acid

C30H53NO5S (539.3644)

(E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]dec-4-ene-1-sulfonic acid

C30H53NO5S (539.3644)

(4E,8E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]dodeca-4,8-diene-1-sulfonic acid

C30H53NO5S (539.3644)

(4E,8E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxytrideca-4,8-diene-1-sulfonic acid

C30H53NO5S (539.3644)

(E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]dodec-4-ene-1-sulfonic acid

C30H53NO5S (539.3644)

2-[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]amino]-3-hydroxytetradecane-1-sulfonic acid

C30H53NO5S (539.3644)

(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid

C30H53NO5S (539.3644)

cyclo[Dha-Unk-DL-Val-DL-xiThr]

C28H49N3O7 (539.357)

(2S)-2-amino-3-[hydroxy-[(2R)-1,1,2,3,3-pentadeuterio-2-hydroxy-3-nonadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C25H50NO9P (539.3223)

2-Amino-3-[2,3-di(nonanoyloxy)propoxy-hydroxyphosphoryl]oxypropanoic acid

C24H46NO10P (539.2859)

2-Amino-3-[(3-butanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

C24H46NO10P (539.2859)

2-Amino-3-[(2-dodecanoyloxy-3-hexanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

C24H46NO10P (539.2859)

2-Amino-3-[hydroxy-(2-pentadecanoyloxy-3-propanoyloxypropoxy)phosphoryl]oxypropanoic acid

C24H46NO10P (539.2859)

2-Amino-3-[hydroxy-(3-pentanoyloxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropanoic acid

C24H46NO10P (539.2859)

2-Amino-3-[(2-decanoyloxy-3-octanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

C24H46NO10P (539.2859)

2-Amino-3-[(3-heptanoyloxy-2-undecanoyloxypropoxy)-hydroxyphosphoryl]oxypropanoic acid

C24H46NO10P (539.2859)

(E)-(2R,3S)-2-((1S)-1-Tert-butyldimethylsiloxyethyl)-3-(N-benzyl-tert-butyloxycarbonylamino)-5-phenyl-4-pentenoic acid

C31H45NO5Si (539.3067)

3-[(3-Acetyloxy-2-hexadecanoyloxypropoxy)-hydroxyphosphoryl]oxy-2-aminopropanoic acid

C24H46NO10P (539.2859)

Chenodeoxycholylphenylalanine

C33H49NO5 (539.3611)

1-nonadecanoyl-glycero-3-phosphoserine

C25H50NO9P (539.3223)

1-eicosyl-glycero-3-phosphoserine

C26H54NO8P (539.3587)

phosphatidylserine 18:0

C24H46NO10P (539.2859)

A 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups contain a total of 18 carbons and are fully saturated.

PS(19:0)

C25H50NO9P (539.3223)

Provides by LipidSearch Vendor. © Copyright 2006-2024 Thermo Fisher Scientific Inc. All rights reserved

DGTS 18:4;O2

C28H45NO9 (539.3094)

DGTS 19:3;O

C29H49NO8 (539.3458)

LNAPE 20:0;O

C25H50NO9P (539.3223)

PE O-16:0/4:1;O2

C25H50NO9P (539.3223)

PE O-20:1;O2

C25H50NO9P (539.3223)

PE 14:0/5:1;O2

C24H46NO10P (539.2859)

PE 19:1;O2

C24H46NO10P (539.2859)

LPS 19:0/0:0

C25H50NO9P (539.3223)

LPS 18:1;O

C24H46NO10P (539.2859)

PS 14:0/4:0

C24H46NO10P (539.2859)

PS 16:0/2:0

C24H46NO10P (539.2859)

PS 18:0

C24H46NO10P (539.2859)

Met-alphaMCA

C29H49NO6S (539.328)

Met-betaMCA

C29H49NO6S (539.328)

Met-CA

C29H49NO6S (539.328)

Met-HCA

C29H49NO6S (539.328)

Phe-CDCA

C33H49NO5 (539.3611)

Phe-DCA

C33H49NO5 (539.3611)

Phe-HDCA

C33H49NO5 (539.3611)

Phe-UDCA

C33H49NO5 (539.3611)

ST 26:2;O7;Gly

C28H45NO9 (539.3094)

ST 27:1;O6;Gly

C29H49NO8 (539.3458)

ST 29:7;O5;Gly

C31H41NO7 (539.2883)

ST 20:1;O4;HexNAc

C28H45NO9 (539.3094)

ST 21:0;O3;HexNAc

C29H49NO8 (539.3458)

ST 23:6;O2;HexNAc

C31H41NO7 (539.2883)

ST 24:5;O;HexNAc

C32H45NO6 (539.3247)

ST 26:3;O4;Tau

C28H45NO7S (539.2917)

ST 27:2;O3;Tau

C29H49NO6S (539.328)

ST 28:1;O2;Tau

C30H53NO5S (539.3644)

Taurodeoxycholic acid (sodium hydrate)

C26H46NNaO7S (539.2893)

Taurodeoxycholic acid sodium hydrate (Sodium taurodeoxycholate monohydrate), a bile acid, is an amphiphilic surfactant molecule synthesized from cholesterol in the liver. Taurodeoxycholic acid sodium hydrate activates the S1PR2 pathway in addition to the TGR5 pathway[1].

(2s)-1-methoxy-1-oxopropan-2-yl (2r,3s)-2-[(2s)-1-[(2r,4e)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carbonyloxy]-3-methylpentanoate

C29H49NO8 (539.3458)

(2s)-4-[(1s,4as,4bs,6s,7s,8as,10as)-7-hydroxy-2,4b,8,8,10a-pentamethyl-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl]-2-aminobutanoic acid

C29H49NO8 (539.3458)

(1r,4e,6e,8s,9r,11s,13z,17s,19s,21z,23z,25r)-11-ethyl-3-hydroxy-25-methoxy-4,6,8,12,16,18,21-heptamethyl-10,26-dioxa-2-azatricyclo[15.8.1.0⁹,¹⁹]hexacosa-2,4,6,13,21,23-hexaen-15-one

C33H49NO5 (539.3611)

5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-7-en-4-yl benzoate

C31H41NO7 (539.2883)

aconosine; 13-acetoxy,14-benzoyl

C31H41NO7 (539.2883)

{"Ingredient_id": "HBIN014587","Ingredient_name": "aconosine; 13-acetoxy,14-benzoyl","Alias": "NA","Ingredient_formula": "C31H41NO7","Ingredient_Smile": "NA","Ingredient_weight": "539.66","OB_score": "NA","CAS_id": "126262-74-6","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "7186","PubChem_id": "NA","DrugBank_id": "NA"}

(3s,6r,9s,12s,19s)-19-butyl-5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

C26H45N5O7 (539.3319)

1-methoxy-1-oxopropan-2-yl 2-[1-(3-hydroxy-2,4-dimethyldodec-4-enoyl)pyrrolidine-2-carbonyloxy]-3-methylpentanoate

C29H49NO8 (539.3458)

(3s,6s,9r,12s,19s)-19-[(2s)-butan-2-yl]-5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

C26H45N5O7 (539.3319)

19-butyl-5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

C26H45N5O7 (539.3319)

2-amino-4-{7-hydroxy-2,4b,8,8,10a-pentamethyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4,4a,5,6,7,8a,9,10-octahydro-1h-phenanthren-1-yl}butanoic acid

C29H49NO8 (539.3458)

5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

C26H45N5O7 (539.3319)