Exact Mass: 555.360496
Exact Mass Matches: 555.360496
Found 143 metabolites which its exact mass value is equals to given mass value 555.360496,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Pateamine
C31H45N3O4S (555.3130610000001)
A marine macrodiolide that is isolated from the sponge Mycale hentscheli and exhibits anticancer and antiviral properties
Cholylphenylalanine
Chenodeoxycholyltyrosine
Chenodeoxycholyltyrosine 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. Chenodeoxycholyltyrosine consists of the bile acid chenodeoxycholic acid conjugated to the amino acid Tyrosine 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 Chenodeoxycholyltyrosine, 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). Chenodeoxycholyltyrosine 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).
Deoxycholyltyrosine
Deoxycholyltyrosine 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. Deoxycholyltyrosine consists of the bile acid deoxycholic acid conjugated to the amino acid Tyrosine 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 Deoxycholyltyrosine, 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). Deoxycholyltyrosine 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). D005765 - Gastrointestinal Agents > D001647 - Bile Acids and Salts D005765 - Gastrointestinal Agents > D002793 - Cholic Acids
PharmaGSID_48521
C31H49N5O4 (555.3784354000001)
CONFIDENCE standard compound; INTERNAL_ID 418; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6831; ORIGINAL_PRECURSOR_SCAN_NO 6826 CONFIDENCE standard compound; INTERNAL_ID 418; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6849; ORIGINAL_PRECURSOR_SCAN_NO 6848 CONFIDENCE standard compound; INTERNAL_ID 418; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6877; ORIGINAL_PRECURSOR_SCAN_NO 6875 CONFIDENCE standard compound; INTERNAL_ID 418; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6885; ORIGINAL_PRECURSOR_SCAN_NO 6883 CONFIDENCE standard compound; INTERNAL_ID 418; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6879; ORIGINAL_PRECURSOR_SCAN_NO 6877 CONFIDENCE standard compound; INTERNAL_ID 418; DATASET 20200303_ENTACT_RP_MIX505; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 6892; ORIGINAL_PRECURSOR_SCAN_NO 6890
Lys Pro Arg Arg
Lys Arg Pro Arg
Lys Arg Arg Pro
Pro Lys Arg Arg
Pro Gln Arg Arg
Pro Arg Lys Arg
Pro Arg Gln Arg
Pro Arg Arg Lys
Pro Arg Arg Gln
Gln Pro Arg Arg
Gln Arg Pro Arg
Gln Arg Arg Pro
Arg Lys Pro Arg
Arg Lys Arg Pro
Arg Pro Lys Arg
Arg Pro Gln Arg
Arg Pro Arg Lys
Arg Pro Arg Gln
Arg Gln Pro Arg
Arg Gln Arg Pro
Arg Arg Lys Pro
Arg Arg Pro Lys
Arg Arg Pro Gln
Arg Arg Gln Pro
90Yls47brx
C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor
(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
(3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
globostellatate C(1-)
An oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid C.
globostellatate B(1-)
An oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid B.
[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoate
(4E,8E,12E)-3-hydroxy-2-[[(Z)-2-hydroxyhexadec-7-enoyl]amino]tetradeca-4,8,12-triene-1-sulfonic acid
(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-2-hydroxyoctadeca-10,12-dienoyl]amino]dodeca-4,8-diene-1-sulfonic acid
(4E,8E,12E)-3-hydroxy-2-[[(Z)-2-hydroxytridec-8-enoyl]amino]heptadeca-4,8,12-triene-1-sulfonic acid
(4E,8E,12E)-3-hydroxy-2-[[(Z)-2-hydroxydodec-5-enoyl]amino]octadeca-4,8,12-triene-1-sulfonic acid
(4E,8E,12E)-3-hydroxy-2-[[(Z)-2-hydroxypentadec-9-enoyl]amino]pentadeca-4,8,12-triene-1-sulfonic acid
(4E,8E,12E)-3-hydroxy-2-[[(Z)-2-hydroxytetradec-9-enoyl]amino]hexadeca-4,8,12-triene-1-sulfonic acid
(4E,8E)-3-hydroxy-2-[[(4Z,7Z)-2-hydroxyhexadeca-4,7-dienoyl]amino]tetradeca-4,8-diene-1-sulfonic acid
(4E,8E,12E)-3-hydroxy-2-(tetradecanoylamino)heptadeca-4,8,12-triene-1-sulfonic acid
(4E,8E,12E)-3-hydroxy-2-(pentadecanoylamino)hexadeca-4,8,12-triene-1-sulfonic acid
(4E,8E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]trideca-4,8-diene-1-sulfonic acid
(4E,8E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadeca-4,8-diene-1-sulfonic acid
(E)-3-hydroxy-2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]dodec-4-ene-1-sulfonic acid
(E)-2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]-3-hydroxypentadec-4-ene-1-sulfonic acid
(4E,8E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxytetradeca-4,8-diene-1-sulfonic acid
(4E,8E)-2-[[(Z)-hexadec-9-enoyl]amino]-3-hydroxypentadeca-4,8-diene-1-sulfonic acid
(4E,8E,12E)-2-(decanoylamino)-3-hydroxyhenicosa-4,8,12-triene-1-sulfonic acid
(E)-2-[[(11Z,14Z)-henicosa-11,14-dienoyl]amino]-3-hydroxydec-4-ene-1-sulfonic acid
(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]dodeca-4,8-diene-1-sulfonic acid
(4E,8E,12E)-3-hydroxy-2-(undecanoylamino)icosa-4,8,12-triene-1-sulfonic acid
(4E,8E,12E)-3-hydroxy-2-(tridecanoylamino)octadeca-4,8,12-triene-1-sulfonic acid
(4E,8E,12E)-2-(heptadecanoylamino)-3-hydroxytetradeca-4,8,12-triene-1-sulfonic acid
(E)-3-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]tridec-4-ene-1-sulfonic acid
3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]tridecane-1-sulfonic acid
(E)-2-[[(9Z,12Z)-heptadeca-9,12-dienoyl]amino]-3-hydroxytetradec-4-ene-1-sulfonic acid
(4E,8E,12E)-2-(hexadecanoylamino)-3-hydroxypentadeca-4,8,12-triene-1-sulfonic acid
3-hydroxy-2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]undecane-1-sulfonic acid
2-[[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]amino]-3-hydroxypentadecane-1-sulfonic acid
(4E,8E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadeca-4,8-diene-1-sulfonic acid
(4E,8E)-3-hydroxy-2-[[(Z)-tridec-9-enoyl]amino]octadeca-4,8-diene-1-sulfonic acid
(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]undec-4-ene-1-sulfonic acid
(4E,8E,12E)-2-(dodecanoylamino)-3-hydroxynonadeca-4,8,12-triene-1-sulfonic acid
[3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]propan-2-yl] butanoate
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoxy]propan-2-yl] hexanoate
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoxy]propan-2-yl] acetate
2-[[(E)-2-[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]amino]-3-hydroxyoct-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
C29H52N2O6P+ (555.3562801999999)
1-(2-methoxy-nonadecanyl)-sn-glycero-3-phosphoserine
PC(21:5)
Provides by LipidSearch Vendor. © Copyright 2006-2024 Thermo Fisher Scientific Inc. All rights reserved
LdMePE(22:5)
Provides by LipidSearch Vendor. © Copyright 2006-2024 Thermo Fisher Scientific Inc. All rights reserved
(2s)-2-{[(2s)-2-{[(3r)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-n-(4-methyl-1-oxopentan-2-yl)pentanediimidic acid
(3s,6z,8e,11s,15r,17s)-15-amino-3-[(1e,3e,5e)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
C31H45N3O4S (555.3130610000001)
(2s)-2-{[(2s)-2-{[(3r)-1,3-dihydroxydodecylidene]amino}-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-n-[(2s)-4-methyl-1-oxopentan-2-yl]pentanediimidic acid
{11-ethyl-16-hydroxy-4,6,8-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-methoxybenzoate
2-({2-[(1,3-dihydroxydodecylidene)amino]-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene}amino)-n-(4-methyl-1-oxopentan-2-yl)pentanediimidic acid
(1s,2r,5s,7s,8r,9r,11s,12s,15s)-21-(2,3-dihydroxy-3-methylbutyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraene-8,12-diol
(1s,2r,5s,7s,8r,9r,11s,12s,15s)-19-[(2r)-2,3-dihydroxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraene-8,12-diol
19-(2,3-dihydroxy-3-methylbutyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]pentacosa-17(25),18,20,22-tetraene-8,12-diol
[(1s,2r,3r,4s,5r,6s,8s,9s,10r,13s,16s,17r)-11-ethyl-16-hydroxy-4,6,8-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methyl 2-methoxybenzoate
15-amino-3-[7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11,17-trimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
C31H45N3O4S (555.3130610000001)