Results of HMDB queries - Search params : Molecular specie = positive / delta (mass-to-charge ratio) = 0.05

ID from inputMass (m/z)Metabolite_NameCompound_IDFormulaCompound MW (Da)AdductAdduct_TypeAdduct MW (Da)DeltaInChI IdentifierPredicted LogP (ALOGPS)
mz_00001175.01
HydroxidodioxidosulfidosulfateHMDB60293H2O3S2113.94453531M+IsoProp+H+175.0098750.000125InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)NA
MesnaHMDB03745C2H6O3S2141.975835438M+CH3OH+H+175.0093240.000676InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)-1.53
Silicic acidHMDB31436H4O4Si95.987885149M+DMSO+H+175.0091050.000895InChI=1S/H4O4Si/c1-5(2,3)4/h1-4HNA
De-O-methylsterigmatocystinHMDB33657C17H10O6310.047738052M+H+K+175.0090860.000914InChI=1/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H2.72
Aurantricholide BHMDB35230C17H10O6310.047738052M+H+K+175.0090860.000914InChI=1S/C17H10O6/c18-10-3-1-8(2-4-10)15-16-14(23-17(15)21)6-9-5-11(19)12(20)7-13(9)22-16/h1-7,18-20H3.05
mz_00002238.19
Alpha-TerpineolHMDB04043C10H18O154.135765198M+IsoProp+Na+H+238.1908750.000875InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s13.17
(S)-alpha-TerpineolHMDB36086C10H18O154.135765198M+IsoProp+Na+H+238.1908750.000875InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s13.17
EucalyptolHMDB04472C10H18O154.1357652M+IsoProp+Na+H+238.1908750.000875InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H33.36
GeraniolHMDB05812C10H18O154.1357652M+IsoProp+Na+H+238.1908750.000875InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-2.89
trans-(-)-p-Menth-1-en-3-olHMDB35861C10H18O154.135765198M+IsoProp+Na+H+238.1908750.000875InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m0/s12.64
mz_00003420.16
N-Desmethyl-O-hydroxy rosiglitazoneHMDB60836C17H17N3O4S359.093976737M+IsoProp+H+420.1593170.000683InChI=1/C17H17N3O4S/c21-13-2-1-7-18-15(13)19-8-9-24-12-5-3-11(4-6-12)10-14-16(22)20-17(23)25-14/h1-7,14,21H,8-10H2,(H,18,19)(H,20,22,23)2.33
N-Desmethyl-p-hydroxyrosiglitazoneHMDB60838C17H17N3O4S359.093976737M+IsoProp+H+420.1593170.000683InChI=1/C17H17N3O4S/c21-12-3-6-15(19-10-12)18-7-8-24-13-4-1-11(2-5-13)9-14-16(22)20-17(23)25-14/h1-6,10,14,21H,7-9H2,(H,18,19)(H,20,22,23)2.31
Benzyl glycinate 4-methylbenzenesulfonate saltHMDB33374C16H19NO5S337.098393413M+2ACN+H+420.1587630.001237InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10)NA
GlutarylglycineHMDB00590C7H11NO5189.0637224672M+ACN+H+420.1612680.001268InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13)-0.82
N-Acetylglutamic acidHMDB01138C7H11NO5189.0637224672M+ACN+H+420.1612680.001268InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)-0.67
mz_00004780.32
Niazicinin AHMDB31947C17H23NO8369.1423667172M+ACN+H+780.3185560.001444InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22)0.57
Mulberrofuran THMDB35940C44H44O9716.298533006M+ACN+Na+780.3142980.005702InChI=1/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H35.95
2'-Hydroxy-3',4',5',7,8-pentamethoxyflavanHMDB33906C20H24O7376.1522031222M+3H2O+2H+780.3275260.007526InChI=1/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H32.58
trans-Grandmarin isovalerateHMDB39032C20H24O7376.1522031222M+3H2O+2H+780.3275260.007526InChI=1/C20H24O7/c1-10(2)8-15(22)26-19-17(23)16-13(27-20(19,3)4)9-12(24-5)11-6-7-14(21)25-18(11)16/h6-7,9-10,17,19,23H,8H2,1-5H32.89
(1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olideHMDB32731C20H24O7376.1522031222M+3H2O+2H+780.3275260.007526InChI=1/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3/b7-6-,11-5+,13-8-0.83
mz_00005956.25
Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranosideHMDB35451C43H49O23933.266462874M+Na+956.2556810.005681InChI=1/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+11.22
PetaninHMDB38095C43H49O23933.266462874M+Na+956.2556810.005681InChI=1/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+11.58
Kaempferide 3-rhamnosideHMDB40803C22H22O10446.1212969242M+ACN+Na+956.2583590.008359InChI=1/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H31.45
GlycitinHMDB02219C22H22O10446.1212969242M+ACN+Na+956.2583590.008359InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H30.83
Calycosin 7-galactosideHMDB38821C22H22O10446.1212969242M+ACN+Na+956.2583590.008359InChI=1/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H30.80
mz_000061100.45
NPCHMDB60499C28H30N4O6518.2165347122M+ACN+Na+1100.4488340.001166InChI=1/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/s22.40
Cellulose triacetateHMDB32198C30H34Cl2N4O536.2109671442M+3H2O+2H+1100.4450540.004946InChI=1S/C30H34Cl2N4O/c31-21-17-24(32)29-27(18-21)36-26-12-7-5-10-23(26)30(29)34-15-8-2-1-3-13-28(37)33-16-14-20-19-35-25-11-6-4-9-22(20)25/h4,6,9,11,17-19,35H,1-3,5,7-8,10,12-16H2,(H,33,37)(H,34,36)7.37
Lewis X trisaccharideHMDB06568C20H35NO15529.2006694552M+ACN+H+1100.4351620.014838InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)35-17(8(3-22)21-7(2)25)18(9(26)4-23)36-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1-2.26
O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-GalactoseHMDB02060C20H35NO15529.2006694552M+ACN+H+1100.4351620.014838InChI=1S/C20H35NO15/c1-6-11(27)14(30)16(32)19(33-6)36-18-15(31)13(29)10(5-24)34-20(18)35-17(12(28)9(26)4-23)8(3-22)21-7(2)25/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1-2.25
Lewis a trisaccharideHMDB06582C20H35NO15529.2006694552M+ACN+H+1100.4351620.014838InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)36-18(9(26)4-23)17(8(3-22)21-7(2)25)35-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1-2.27