Exact Mass: 448.0422472
Exact Mass Matches: 448.0422472
Found 127 metabolites which its exact mass value is equals to given mass value 448.0422472,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Glucobrassicin
C16H20N2O9S2 (448.06101900000004)
Constituent of Brassica and Raphanus subspecies, e.g. rape (Brassica napus variety napus) and Brussels sprouts (Brassica oleracea variety gemmifera). Glucobrassicin is found in many foods, some of which are capers, swede, white cabbage, and common cabbage. Glucobrassicin is found in brassicas. Glucobrassicin is a constituent of Brassica and Raphanus species, e.g. rape (Brassica napus var. napus) and Brussels sprouts (Brassica oleracea var. gemmifera)
2,3-Dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione
2,3-Dihydro-5,5,7,7-tetrahydroxy-2-(4-hydroxyphenyl)[3,8-bi-4H-1-benzopyran]-4,4-dione is found in fruits. 2,3-Dihydro-5,5,7,7-tetrahydroxy-2-(4-hydroxyphenyl)[3,8-bi-4H-1-benzopyran]-4,4-dione is isolated from leaves of Garcinia dulcis (mundu). Isolated from leaves of Garcinia dulcis (mundu). 2,3-Dihydro-5,5,7,7-tetrahydroxy-2-(4-hydroxyphenyl)[3,8-bi-4H-1-benzopyran]-4,4-dione is found in fruits.
Curcumin sulfate
6-Benzyl-1-(benzyloxymethyl)-5-iodouracil
Ellagic acid 2-rhamnoside
Ellagic acid 2-rhamnoside is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Ellagic acid 2-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Ellagic acid 2-rhamnoside can be found in pomegranate, which makes ellagic acid 2-rhamnoside a potential biomarker for the consumption of this food product.
6-methylthiohexylglucosinolate
C14H26NO9S3 (448.07696460000005)
6-methylthiohexylglucosinolate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 6-methylthiohexylglucosinolate can be found in a number of food items such as chinese cabbage, soy bean, mixed nuts, and evergreen huckleberry, which makes 6-methylthiohexylglucosinolate a potential biomarker for the consumption of these food products.
EP_M449
C20H18ClFN4O3S (448.07721200000003)
CONFIDENCE Transformation product, tentative ID (Level 3 structure); INTERNAL_ID 2202
(+/-)-(3E,6S*,7R*,95*,10S*,12R*)-9-chloro-13-bromo-6:12-epoxy-7,10-diacetoxypentadec-3-en-1-yne
GW842166X
Indolylmethyl glucosinolate
C16H20N2O9S2 (448.06101900000004)
Annotation level-3 Acquisition and generation of the data is financially supported by the Max-Planck-Society
Glucobrassicin
C16H20N2O9S2 (448.06101900000004)
An indolylmethylglucosinolic acid that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur.
Glucobrassicin (Indol-3-ylmethylglucosinolate)
C16H20N2O9S2 (448.06101900000004)
GW 842166X
4'',5,5',7,7'-Pentahydroxyflavanone-(3,8)-chromone
sodium 3-[[3-methoxy-4-[(4-methoxyphenyl)azo]phenyl]azo]benzenesulphonate
C20H17N4NaO5S (448.08173120000004)
XL147
C21H16N6O2S2 (448.07761159999995)
Chloro(2-ethyl-1,3-cyclopentadien-1-yl)nickel - triphenylphosphin e (1:1)
5-Bromo-4-chloro-3-indolyl-N-acetyl-beta-D-galactosaminide
5-BROMO-2,3,5-TRI-O-ACETYLURIDINE
C15H17BrN2O9 (448.01173719999997)
5-Bromo-4-chloro-3-indolyl-2-acetamido-2-deoxy-α-D-galactopyranoside
6-(4-chlorophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide
C19H17ClN4O5S (448.06081420000004)
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
5-Bromo-4-chloro-3-indolyl N-acetyl-beta-D-glucosaminide
An indolyl carbohydrate that is the N-acetyl-beta-D-glucosaminide of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively.
ethyl 6-broMo-5-hydroxy-1-Methyl-2-((phenylthioMethylaMino)Methyl)-1H-indole-3-carboxylate
5-BROMO-4-CHLORO-3-INDOLYL-N-ACETYL-β-D-GLUCOSAMINIDE
1-[3,6-bis[4-(trifluoromethyl)phenyl]-1H-1,2,4,5-tetrazin-2-yl]-2-chloroethanone
C18H11ClF6N4O (448.05255379999994)
Thiamphenicol glycinate hydrochloride
C14H19Cl3N2O6S (448.00293640000007)
Ziprasidone HCl
D002492 - Central Nervous System Depressants > D014149 - Tranquilizing Agents > D014150 - Antipsychotic Agents D002491 - Central Nervous System Agents > D011619 - Psychotropic Drugs > D014149 - Tranquilizing Agents D018377 - Neurotransmitter Agents > D018490 - Serotonin Agents > D012702 - Serotonin Antagonists D018377 - Neurotransmitter Agents > D015259 - Dopamine Agents > D018492 - Dopamine Antagonists D002491 - Central Nervous System Agents > D002492 - Central Nervous System Depressants
[2-(3-Dibenzofuran-4-yl-phenyl)-1-hydroxy-1-phosphono-ethyl]-phosphonic acid
C20H18O8P2 (448.04768879999995)
2-Bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-YL)amino]methyl}phenyl sulfamate
C16H13BrN6O3S (447.99531680000007)
5-(phenylsulfonyl)-N-(piperidin-4-yl)-2-(trifluoromethyl)benzenesulfonamide
(E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
C21H12N4O4S2 (448.02999520000003)
N-(2-aminoethyl)-2,4-dichloro-N-{4-[(4-chlorophenyl)methoxy]phenyl}benzamide
S-[(2S)-1-(2-chlorophenyl)-2-(4-fluorophenyl)-1-oxo-3-(1H-1,2,4-triazol-1-yl)propan-2-yl]-L-cysteine
C20H18ClFN4O3S (448.07721200000003)
6-(Methylthio)hexyl-glucosinolate
C14H26NO9S3- (448.07696460000005)
N-[3-[(2,6-difluorophenyl)sulfonylamino]propyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
1-(4-Bromophenyl)-4-[1-naphthalenyl(oxo)methyl]-3-pyrazolecarboxylic acid ethyl ester
2-(2,4-Dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetic acid (7-bromo-4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl ester
2-Phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(3-nitroanilino)-2-oxoethyl] ester
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
C19H20N4O3S3 (448.06974900000006)
2-[[(2-Chlorophenyl)-oxomethyl]amino]acetic acid [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] ester
C18H13Cl2F3N2O4 (448.02044340000003)
N-[3-(2,1,3-benzothiadiazol-4-ylamino)-2-quinoxalinyl]-4-methylbenzenesulfonamide
C21H16N6O2S2 (448.07761159999995)
[8-(2,4-Dihydroxyphenyl)-5-hydroxy-2-methyl-6-oxopyrano[3,2-g]chromen-2-yl]methyl hydrogen sulate
C20H16O10S (448.04641560000005)
[4-(3,5-dihydroxy-7-sulinooxy-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenyl] hydrogen sulate
methyl 3-O-(3-O-sulfonato-beta-D-glucopyranosyluronate)-beta-D-galactopyranoside
C13H20O15S-2 (448.0522890000001)
[3,5-Dihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxopyrano[2,3-h]chromen-8-yl]methyl hydrogen sulate
C20H16O10S (448.04641560000005)
3,6,7-trihydroxy-2-(3-methoxy-4-sulooxyphenyl)-3,4-dihydro-2H-chromene-5-sulinic acid
3,5,6-trihydroxy-2-(4-methoxy-3-sulfooxyphenyl)-3,4-dihydro-2H-chromene-7-sulfinic acid
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
C16H20N2O9S2 (448.06101900000004)
2,3-Dihydro-5,5,7,7-tetrahydroxy-2-(4-hydroxyphenyl)[3,8-bi-4H-1-benzopyran]-4,4-dione
indolylmethylglucosinolate
C16H20N2O9S2 (448.06101900000004)
A glucosinolate that is the conjugate base of indolylmethylglucosinolic acid.
KP372-1
KP372-1 is an Akt inhibitor that inhibits proliferation and induces apoptosis and anoikis. KP372-1 is also an NQO1 redox cycling agent that causes DNA damage (including DNA breakage) by generating ROS. KP372-1 can be used in cancer research (such as head and neck squamous cell carcinoma (HNSCC) and pancreatic cancer)[1][2][3].
(16s,17r)-17-(3,4-dihydroxyphenyl)-6,11,16-trihydroxy-2,12,18-trioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(21),3,6,8,10,13,19-heptaen-5-one
3-{[(4z)-2-(5-bromo-1h-indole-3-carbonyl)-5-hydroxyimidazol-4-ylidene]methyl}-1h-indol-6-ol
6,14-dihydroxy-7-methoxy-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
[(z)-[2-(1h-indol-3-yl)-1-{[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid
C16H20N2O9S2 (448.06101900000004)
(2r,4s,5s,7r,8s)-7-(acetyloxy)-2-[(1s)-1-bromopropyl]-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate
[(e)-[2-(1h-indol-3-yl)-1-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid
C16H20N2O9S2 (448.06101900000004)
6,14-dihydroxy-7-methoxy-13-{[(2r,3r,4r,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
2-hydroxy-3-(sulfooxy)-12h-indolo[3,2-c]carbazole-5-sulfonic acid
6,7-dihydroxy-14-methoxy-13-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
3-O-methylellagic acid-4'-O-β-D-xylopyroside
{"Ingredient_id": "HBIN009353","Ingredient_name": "3-O-methylellagic acid-4'-O-\u03b2-D-xylopyroside","Alias": "NA","Ingredient_formula": "C20H16O12","Ingredient_Smile": "COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O)OC5C(C(C(CO5)O)O)O","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "38693","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
4-(α-rhamnopyranosyl)ellagicacid
{"Ingredient_id": "HBIN010211","Ingredient_name": "4-(\u03b1-rhamnopyranosyl)ellagicacid","Alias": "NA","Ingredient_formula": "C20H16O12","Ingredient_Smile": "Not Available","Ingredient_weight": "NA","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "18682","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "NA","DrugBank_id": "NA"}
8-[(2s,3r)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-5,7-dihydroxychromen-4-one
(16r,17r)-17-(3,4-dihydroxyphenyl)-6,11,16-trihydroxy-2,12,18-trioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(21),3,6,8,10,13,19-heptaen-5-one
6,14-dihydroxy-7-methoxy-13-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
{[2-(1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid
C16H20N2O9S2 (448.06101900000004)
3-{[2-(5-bromo-1h-indole-3-carbonyl)-5-hydroxy-3h-imidazol-4-yl]methylidene}indol-6-ol
5,10,13,17,19-pentahydroxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaene-6-carboxylic acid
17-(3,4-dihydroxyphenyl)-5,6,16-trihydroxy-2,12,18-trioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(21),3,5,7,9,13,19-heptaen-11-one
7,13,14-trihydroxy-6-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
(16r,17r)-17-(3,4-dihydroxyphenyl)-5,6,16-trihydroxy-2,12,18-trioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(21),3,5,7,9,13,19-heptaen-11-one
(2r,4s,5s,7r,8s)-7-(acetyloxy)-2-[(1s)-1-bromopropyl]-5-chloro-8-[(2e)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate
2-{[(5z)-5-{3-[(4-bromo-1h-pyrrol-2-yl)formamido]-2-hydroxypropylidene}-2-iminoimidazolidin-4-ylidene]amino}ethanesulfonic acid
(10r)-2,5,10,17,19-pentahydroxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1,3(12),4(9),5,7,13,16,18,20-nonaene-6-carboxylic acid
7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-(pent-2-en-4-yn-1-yl)oxocan-4-yl acetate
(2r,4s,5s,7r,8s)-7-(acetyloxy)-2-[(1r)-1-bromopropyl]-5-chloro-8-(pent-2-en-4-yn-1-yl)oxocan-4-yl acetate
(2r,4s,5s,7r,8s)-7-(acetyloxy)-2-[(1r)-1-bromopropyl]-5-chloro-8-[(2e)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate
6,7-dihydroxy-14-methoxy-13-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
[(z)-[2-(1h-indol-3-yl)-1-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid
C16H20N2O9S2 (448.06101900000004)
(2r,4s,5s,7r,8s)-7-(acetyloxy)-2-(1-bromopropyl)-5-chloro-8-[(2z)-pent-2-en-4-yn-1-yl]oxocan-4-yl acetate
6,13-dihydroxy-7-methoxy-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
{[2-(1h-indol-3-yl)-1-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid
C16H20N2O9S2 (448.06101900000004)