Exact Mass: 565.3587642
Exact Mass Matches: 565.3587642
Found 188 metabolites which its exact mass value is equals to given mass value 565.3587642
,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Cholylcitrulline
C30H51N3O7 (565.3726816000001)
Cholylcitrulline 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. Cholylcitrulline consists of the bile acid cholic acid conjugated to the amino acid Citrulline 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 Cholylcitrulline, 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). Cholylcitrulline 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).
1,2-Didecanoyl-sn-glycero-3-phosphocholine
Lys Lys Lys Tyr
Lys Lys Gln Tyr
Lys Lys Tyr Lys
Lys Lys Tyr Gln
Lys Gln Lys Tyr
Lys Gln Tyr Lys
Lys Tyr Lys Lys
Lys Tyr Lys Gln
Lys Tyr Gln Lys
Gln Lys Lys Tyr
Gln Lys Tyr Lys
Gln Tyr Lys Lys
Tyr Lys Lys Lys
Tyr Lys Lys Gln
Tyr Lys Gln Lys
Tyr Gln Lys Lys
PC(14:0/6:0)[U]
PC(16:0/4:0)
PC(16:0/4:0)[S]
PC(16:0/4:0)[U]
PC(18:0/2:0)
PC(18:0/2:0)[U]
PC(9:0/11:0)[U]
PC(2:0/18:0)
PE(11:0/12:0)[U]
GPEtnNMe(11:0/11:0)
PE-NMe 22:0
Jawsamycin
A polyketide that is 5-amino-5-deoxy-3,4,5,6-tetrahydrouridine in which one of the hydrogens of the amino group is substituted by a (1E,3E)-1-[(1R,1R,1R,1R,2S,2R,2R,2S)-2-{(E)-2-[(1R,2R)-2-methylcyclopropyl]ethenyl}[1,1:2,1:2,1-quater(cyclopropan)]-2-yl]-5-oxopenta-1,3-dien-5-yl group. It is a metabolite isolated from the bacterium, Streptoverticillium fervens and targets the catalytic subunit of the fungal UDP-glycosyltransferase, the first step in the biosynthesis of glycosylphosphatidylinositol (GPI) anchors. It exhibits broad spectrum antifungal activity against several pathogenic fungi including Mucorales.
2,3-Di(decanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
N-[(3R,9S,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]benzamide
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]benzamide
4-[[[(2S,3R)-9-[[cyclohexyl(oxo)methyl]amino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
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]benzamide
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]benzamide
N-[(3S,9R,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]benzamide
N-[(3S,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]benzamide
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]benzamide
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]benzamide
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]benzamide
N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide
(6R,7R,8aS)-6-ethenyl-6-hydroxy-7-[(2R)-1-methylpyrrolidin-2-yl]-7-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]spiro[1H-indole-3,1-3,5,6,7,8,8a-hexahydro-2H-indolizine]-2-one
2-amino-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
(4E,8E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]tetradeca-4,8-diene-1-sulfonic acid
(E)-2-[[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoyl]amino]-3-hydroxydec-4-ene-1-sulfonic acid
(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]tetradec-4-ene-1-sulfonic acid
(E)-3-hydroxy-2-[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]amino]dodec-4-ene-1-sulfonic acid
(4E,8E)-3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]dodeca-4,8-diene-1-sulfonic acid
(E)-2-[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]amino]-3-hydroxyhexadec-4-ene-1-sulfonic acid
3-hydroxy-2-[[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]amino]tetradecane-1-sulfonic acid
(4E,8E,12E)-2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxyhexadeca-4,8,12-triene-1-sulfonic acid
(4E,8E)-2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxyhexadeca-4,8-diene-1-sulfonic acid
(4E,8E,12E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tetradeca-4,8,12-triene-1-sulfonic acid
(4E,8E,12E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxypentadeca-4,8,12-triene-1-sulfonic acid
2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hydroxydecane-1-sulfonic acid
3-hydroxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]dodecane-1-sulfonic acid
4-[3-acetyloxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
4-[3-butanoyloxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
4-[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-hexanoyloxypropoxy]-2-(trimethylazaniumyl)butanoate
[1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
[1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] dodecanoate
[1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] tridecanoate
(3-Butanoyloxy-2-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
(3-Nonanoyloxy-2-undecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
[1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] hexadecanoate
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] dodecanoate
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] tridecanoate
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] tridecanoate
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] dodecanoate
(2-Dodecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
[1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] pentadecanoate
[1-Acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] henicosanoate
[1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-pentanoyloxypropan-2-yl] octadecanoate
(2-Heptadecanoyloxy-3-propanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
[1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-propanoyloxypropan-2-yl] icosanoate
(3-Heptanoyloxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
[1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptadecanoate
(3-Hexanoyloxy-2-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
(2-Pentadecanoyloxy-3-pentanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
(3-Acetyloxy-2-octadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
[1-[2-Aminoethoxy(hydroxy)phosphoryl]oxy-3-butanoyloxypropan-2-yl] nonadecanoate
4-[2-[(4E,7E)-deca-4,7-dienoyl]oxy-3-[(E)-dodec-5-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
4-[2-decanoyloxy-3-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
4-[3-[(E)-dec-4-enoyl]oxy-2-[(6E,9E)-dodeca-6,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
4-[2-[(E)-dec-4-enoyl]oxy-3-[(6E,9E)-dodeca-6,9-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
4-[3-decanoyloxy-2-[(3E,6E,9E)-dodeca-3,6,9-trienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
4-[3-[(4E,7E)-deca-4,7-dienoyl]oxy-2-[(E)-dodec-5-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
1-hexadecanoyl-2-butyryl-sn-glycero-3-phosphocholine
1-stearoyl-2-acetyl-sn-glycero-3-phosphocholine
A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and acetyl respectively.
1-palmitoyl-2-butanoyl-sn-glycero-3-phosphocholine
A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and butanoyl respectively.
1,2-Dicapryl-sn-glycero-3-phosphocholine
A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as capryl (decanoyl).
MePC(19:0)
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MRTX-1257
MRTX-1257 is a selective, irreversible, covalent and orally active KRAS G12C inhibitor, with an IC50 of 900 pM for KRAS dependent ERK phosphorylation in H358 cells[1].