Exact Mass: 448.0574312
Exact Mass Matches: 448.0574312
Found 51 metabolites which its exact mass value is equals to given mass value 448.0574312,
within given mass tolerance error 0.01 dalton. Try search metabolite list with more accurate mass tolerance error
0.001 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)
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.
(+/-)-(3E,6S*,7R*,95*,10S*,12R*)-9-chloro-13-bromo-6:12-epoxy-7,10-diacetoxypentadec-3-en-1-yne
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)
Chloro(2-ethyl-1,3-cyclopentadien-1-yl)nickel - triphenylphosphin e (1:1)
6-(4-chlorophenyl)sulfanyl-5-cyano-N-[[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]carbamoyl]pyridine-3-carboxamide
C19H17ClN4O5S (448.06081420000004)
1-[3,6-bis[4-(trifluoromethyl)phenyl]-1H-1,2,4,5-tetrazin-2-yl]-2-chloroethanone
C18H11ClF6N4O (448.05255379999994)
[2-(3-Dibenzofuran-4-yl-phenyl)-1-hydroxy-1-phosphono-ethyl]-phosphonic acid
C20H18O8P2 (448.04768879999995)
N-(2-aminoethyl)-2,4-dichloro-N-{4-[(4-chlorophenyl)methoxy]phenyl}benzamide
N-[3-[(2,6-difluorophenyl)sulfonylamino]propyl]-2,3-dihydro-1,4-benzodioxin-6-sulfonamide
methyl 3-O-(3-O-sulfonato-beta-D-glucopyranosyluronate)-beta-D-galactopyranoside
C13H20O15S-2 (448.0522890000001)
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
C16H20N2O9S2 (448.06101900000004)
indolylmethylglucosinolate
C16H20N2O9S2 (448.06101900000004)
A glucosinolate that is the conjugate base of indolylmethylglucosinolic acid.
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
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"}
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)
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
(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
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)