Exact Mass: 595.2781176000001

Exact Mass Matches: 595.2781176000001

Found 337 metabolites which its exact mass value is equals to given mass value 595.2781176000001, within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error 0.01 dalton.

Kni 102

C31H41N5O7 (595.3005836)

Taurocholic acid 3-sulfate

2-[(4R)-4-[(2S,5R,7R,9R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

C26H45NO10S2 (595.2484750000001)

Taurocholic acid 3-sulfate is a sulfated bile acid. It is a sulfate salt of taurocholic acid and is also known as cholaic acid, cholyltaurine, or acidum cholatauricum. Under normal circumstances, bile acid sulfation is a minor pathway. However in the presence of cholestasis, the fraction of the bile acid pool which is sulfated increases. Sulfation of bile acids increases the aqueous solubility of the amphipathic compounds and results in more efficient renal clearance as well as in decreased reabsorption from the intestinal lumen. Bile acids are steroid acids found predominantly in the bile of mammals. The distinction between different bile acids is minute, depending only on the presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.g. membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues (PMID: 11316487, 16037564, 12576301, 11907135).

Scutebarbatine L

C33H41NO9 (595.2781176000001)

Maymyrsine

[3R-(3alpha,5beta,5aalpha,6alpha,7alpha,9alpha,9aalpha,10R*)]-6,10-bis(Acetyloxy)-7-(benzoyloxy)octahydro-5a-(hydroxymethyl)-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-5-yl ester 3-pyridinecarboxylic acid

C32H37NO10 (595.2417342)

[3R-(3alpha,4beta,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,5-bis(Acetyloxy)-6-(benzoyloxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-10-yl ester 3-pyridinecarboxylic acid

[3R-(3alpha,4beta,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,5-bis(Acetyloxy)-6-(benzoyloxy)octahydro-9-hydroxy-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-10-yl ester 3-pyridinecarboxylic acid

C32H37NO10 (595.2417342)

Cathedulin E 8

(3alpha,4alpha,5beta,5aalpha,6alpha,7alpha,9alpha,9aalpha)-[6,7-bis(Acetyloxy)-5-(benzoyloxy)octahydro-4-hydroxy-2,2,9-trimethyl-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester 3-pyridinecarboxylic acid

C32H37NO10 (595.2417342)

alpha-MAPI

(4S)-4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid

C30H37N5O8 (595.2642002)

N-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-taurine 3-sulfate

C26H45NO10S2 (595.2484750000001)

Ethanesulfonic acid, 2-[[(3a,5b,7a,12a)-3,7-dihydroxy-24-oxo-12-(sulfooxy)cholan-24-yl]amino]

C26H45NO10S2 (595.2484750000001)

7-Sulfocholyltaurine

C26H45NO10S2 (595.2484750000001)

POV-PS

1-hexadecanoyl-2-(5-oxo-valeroyl)-sn-glycero-3-phosphoserine

C27H50NO11P (595.312132)

Taurolagocholate-3-sulfate

N-(3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oyl)-taurine 3-sulfate

C26H45NO10S2 (595.2484750000001)

copper(II) 2,3,7,8,12,13,17,18-octaethylporphine

C36H44CuN4 (595.2861774)

Osimertinib Mesylate

C29H37N7O5S (595.2576752)

C274 - Antineoplastic Agent > C2189 - Signal Transduction Inhibitor > C129824 - Antineoplastic Protein Inhibitor C274 - Antineoplastic Agent > C163758 - Targeted Therapy Agent > C163952 - EGFR-targeting Agent C471 - Enzyme Inhibitor > C1404 - Protein Kinase Inhibitor > C1967 - Tyrosine Kinase Inhibitor C471 - Enzyme Inhibitor > C129825 - Antineoplastic Enzyme Inhibitor D004791 - Enzyme Inhibitors > D047428 - Protein Kinase Inhibitors D000970 - Antineoplastic Agents

L-Alanine, 3-((2,5-dimethyl-6-(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-piperidinyl)-4-pyrimidinyl)amino)-N-((4-methoxyphenyl)sulfonyl)

C29H37N7O5S (595.2576752)

C274 - Antineoplastic Agent > C1742 - Angiogenesis Inhibitor > C2144 - Endothelial-Specific Integrin/Survival Signaling Inhibitor

3-[(3-carboxycyclohexyl)carbamoyl]-4-[3-[4-(4-cyclohexyloxybutoxy)phenyl]propoxy]benzoic Acid

C34H45NO8 (595.3145010000001)

3-Sulfocholyltaurine

C26H45NO10S2 (595.2484750000001)

L-Prolinamide, N2-((phenylmethoxy)carbonyl)-L-asparaginyl-(2S,3S)-2-hydroxy-4-phenyl-3-aminobutanoyl-N-(1,1-dimethylethyl)-

C31H41N5O7 (595.3005836)

Scutebarbatine L(rel)

C33H41NO9 (595.2781176000001)

A natural product found in Scutellaria barbata.

acs.jmedchem.1c00409_ST.209

(2R)-2-hydroxy-3-{[(9Z,12Z)-octadeca-9,12-dienoyl]oxy}propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate

C27H48O12P- (595.2883238)

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

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

C26H45NO10S2 (595.2484750000001)

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

ST 29:4;O5;Tau

C31H49NO8S (595.3178714000001)

(2s)-2-({[(1s)-4-carbamimidamido-1-{[(1s)-2-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}propyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

(2s)-2-({[(1s)-4-carbamimidamido-1-{[(1s)-2-methyl-1-{[(2s)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}propyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

C30H41N7O6 (595.3118166)

(1s,2r,4s,5r,6r,7s,9r,12r)-5,12-bis(acetyloxy)-4-(benzoyloxy)-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate

C32H37NO10 (595.2417342)

[(1s,2r,4s,5r,6s,7s,8s,9s)-5,8-bis(acetyloxy)-7-(benzoyloxy)-4-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-2-carboxylate

C32H37NO10 (595.2417342)

(4r,7r)-n-[(1s,2s,4r,7r)-7-benzyl-4-ethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

(4r,7r)-n-[(1s,2s,4r,7r)-7-benzyl-4-ethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

C34H37N5O5 (595.2794551999999)

(4r,7r)-n-[(1s,2s,4r,7s)-7-benzyl-4-ethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

(4r,7r)-n-[(1s,2s,4r,7s)-7-benzyl-4-ethyl-2-hydroxy-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid

C34H37N5O5 (595.2794551999999)

5,12-bis(acetyloxy)-4-(benzoyloxy)-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl pyridine-3-carboxylate

C32H37NO10 (595.2417342)

2α,3β,23-trihydroxyolean-12-en-28-oicacid o-β-d-xylopyranosyl-(1→3)-o-α-l-rhamnopy-ranosyl-(1→4)-o-β-d-glucopyranosyl-(1→6)-β-d-glucopyranosyl ester

C33H39F2N3O5 (595.2857627999999)

{"Ingredient_id": "HBIN005211","Ingredient_name": "2\u03b1,3\u03b2,23-trihydroxyolean-12-en-28-oicacid o-\u03b2-d-xylopyranosyl-(1\u21923)-o-\u03b1-l-rhamnopy-ranosyl-(1\u21924)-o-\u03b2-d-glucopyranosyl-(1\u21926)-\u03b2-d-glucopyranosyl ester","Alias": "NA","Ingredient_formula": "C33H39F2N3O5","Ingredient_Smile": "CCOC(=O)C1CC1C2=CC(=C(C=C2)OC)C3=C(N=C(C=C3)N4CCC4)CN5C(C(OC5O)C(=C)C=C(C=C(C)F)F)C","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "21810","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}

7,8-bis(acetyloxy)-5-(benzoyloxy)-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-12-yl pyridine-3-carboxylate

C32H37NO10 (595.2417342)

(1r,2r,3e,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione

(1r,2r,3e,5r,7r,8s,10s,13e,16r)-8-hydroxy-10-[(2r,3r,4e,6e,8e)-3-hydroxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-2,7-dimethyl-6,11,19-trioxatricyclo[14.3.1.0⁵,⁷]icosa-3,13-diene-12,18-dione

C34H45NO8 (595.3145010000001)

13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione

13,23-dihydroxy-5-methoxy-12,12-dimethyl-24-[(3-methylbut-2-en-1-yl)oxy]-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0²,⁷.0⁸,²⁵.0¹⁵,²³.0¹⁷,²¹]pentacosa-1(25),2,4,6-tetraene-16,22-dione

(2e,4e)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid

(2e,4e)-10-[(4s,4as,6r,8s,8ar)-4-{[(2r)-1,2-dihydroxy-2-[(2r,5r,6r)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]ethylidene]amino}-8-methoxy-7,7-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-9-oxodeca-2,4-dienoic acid

C30H45NO11 (595.299246)

(2s)-2-({[(1s)-4-carbamimidamido-1-{[(1s)-2-methyl-1-{[(2r)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}propyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

(2s)-2-({[(1s)-4-carbamimidamido-1-{[(1s)-2-methyl-1-{[(2r)-1-oxo-3-phenylpropan-2-yl]-c-hydroxycarbonimidoyl}propyl]-c-hydroxycarbonimidoyl}butyl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

C30H41N7O6 (595.3118166)

n-{11,19-dihydroxy-9,13,17-trimethyl-2,8,15-trioxo-14-oxa-1,7,10,18-tetraazatricyclo[21.2.1.0³,⁷]hexacosa-10,18,23(26)-trien-12-yl}benzenecarboximidic acid

C31H41N5O7 (595.3005836)

2-{[2-(acetyloxy)-3-methylbutanoyl]oxy}-3-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2h-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1h-naphthalen-1-yl pyridine-3-carboxylate

C33H41NO9 (595.2781176000001)