Exact Mass: 832.433048

27-O-demethylrifabutin

(7S,9Z,11R,12R,13S,14R,15S,16S,17S,18R,19Z,21Z)-2,11,15,17,23-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-1-(2-methylpropyl)-6,32-dioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1⁴,⁷.0⁵,³¹.0²⁶,³⁰]tritriacontane-28,4-piperidine]-1(31),2,4,9,19,21,23,25,29-nonaen-13-yl acetate

C45H60N4O11 (832.425837)

27-O-demethylrifabutin is a metabolite of rifabutin. Rifabutin (Rfb) is a bactericidal antibiotic drug primarily used in the treatment of tuberculosis. The drug is a semi-synthetic derivative of rifamycin S. Its effect is based on blocking the DNA-dependent RNA-polymerase of the bacteria. It is effective against Gram-positive and some Gram-negative bacteria, but also against the highly resistant Mycobacteria, e.g. Mycobacterium tuberculosis, M. leprae and M. avium intracellulare. (Wikipedia)

PGP(i-14:0/18:1(12Z)-2OH(9,10))

[(2S)-3-({[(2R)-2-{[(9S,10S,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-3-[(12-methyltridecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

PGP(i-14:0/18:1(12Z)-2OH(9,10)) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396). As is the case with diacylglycerols, phosphoglycerophosphates can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PGP(i-14:0/18:1(12Z)-2OH(9,10)), in particular, consists of one chain of one 12-methyltridecanoyl at the C-1 position and one chain of 9,10-hydroxy-octadecenoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs but incorporating oxidized acyl chains (PMID: 33329396). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396). The third pathway results from the oxidation of the acyl chain while still attached to the PGP backbone, mainely through the action of LOX (PMID: 33329396).

PGP(18:1(12Z)-2OH(9,10)/i-14:0)

[(2S)-3-({[(2R)-3-{[(9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-2-[(12-methyltridecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid

PGP(18:1(12Z)-2OH(9,10)/i-14:0) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphoglycerophosphates belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396). As is the case with diacylglycerols, phosphoglycerophosphates can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PGP(18:1(12Z)-2OH(9,10)/i-14:0), in particular, consists of one chain of one 9,10-hydroxy-octadecenoyl at the C-1 position and one chain of 12-methyltridecanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs but incorporating oxidized acyl chains (PMID: 33329396). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396). The third pathway results from the oxidation of the acyl chain while still attached to the PGP backbone, mainely through the action of LOX (PMID: 33329396).

Cyclosquamosin G

12-(Butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-6-(1-hydroxyethyl)-21-[(4-hydroxyphenyl)methyl]-9-methyl-3-[2-(methylsulphanyl)ethyl]-15-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one

Constituent of the seeds of Annona squamosa (sugar apple). Cyclosquamosin G is found in fruits.

3-O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1->4)-beta-D-oleandropyranosyl-11alpha,12beta-di-O-tigloyltenacigenin B|marsdenoside B

C45H68O14 (832.4608828)

siladenoserinol J

C36H69N2O15PS (832.4156054)

Tunicamycin VI

cyanolide A

Stevioside

C40H64O18 (832.4092444)

cyclosquamosin G

[1-[[1-[1-[[1-(2,3-dihydroxypropoxy)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] 2-[2-[2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoate

NCGC00381171-01![1-[[1-[1-[[1-(2,3-dihydroxypropoxy)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] 2-[2-[2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoate

C39H68N4O15 (832.4680938)

C45H68O14

NCGC00385735-01_C45H68O14_

C45H68O14 (832.4608828)

[1-[[1-[1-[[1-(2,3-dihydroxypropoxy)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] 2-[2-[2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoate [IIN-based: Match]

C39H68N4O15 (832.4680938)

[1-[[1-[1-[[1-(2,3-dihydroxypropoxy)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl] 2-[2-[2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoate [IIN-based on: CCMSLIB00000847994]

C39H68N4O15 (832.4680938)

B3-Tunicamycin

N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methyltetradecanamide

N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methyltetradecanamide

27-O-demethylrifabutin

C45H60N4O11 (832.425837)

PGP(i-14:0/18:1(12Z)-2OH(9,10))

PGP(18:1(12Z)-2OH(9,10)/i-14:0)

cyclo[DL-Ala-DL-xiIle-DL-Val-Gly-DL-Tyr-DL-Pro-DL-Met-DL-xiThr]

Tunicamycin B3

A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 13-methyltetradecanoyl fatty acyl substituent on the amino group of the tunicamine moiety.

(2s,3r,4r,6r)-6-{[(3r,4r,5r,6s,7s,9s,11r,12s,13r,14r)-12-(acetyloxy)-9-hydroxy-6-{[(2s,3s,4s,6r)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(2s,3s)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate

(2s,3r,4r,6r)-6-{[(3r,4r,5r,6s,7s,9s,11r,12s,13r,14r)-12-(acetyloxy)-9-hydroxy-6-{[(2s,3s,4s,6r)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-14-[(2s,3s)-3-hydroxybutan-2-yl]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-4-yl]oxy}-4-methoxy-2,4-dimethyloxan-3-yl acetate

(1'r,2r,4's,5s,6r,8'r,10'e,12's,13's,14'z,16'z,20'r,21'r,24's)-21',24'-dihydroxy-12'-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,6,11',13',22'-pentamethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

(1'r,2r,4's,5s,6r,8'r,10'e,12's,13's,14'z,16'z,20'r,21'r,24's)-21',24'-dihydroxy-12'-{[(2r,4s,5s,6s)-5-{[(2s,4s,5s,6s)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,6,11',13',22'-pentamethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one

C45H68O14 (832.4608828)

2-{[2-(7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

2-{[2-(7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

(3s,6s,9s,12s,15s,21s,26as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16,19-heptahydroxy-6-[(1r)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-15-isopropyl-9-methyl-3-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one

(3s,6s,9s,12s,15s,21s,26as)-12-[(2s)-butan-2-yl]-1,4,7,10,13,16,19-heptahydroxy-6-[(1r)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-15-isopropyl-9-methyl-3-[2-(methylsulfanyl)ethyl]-3h,6h,9h,12h,15h,18h,21h,24h,25h,26h,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one