introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a myo-inositol tetrakisphosphate having the four phosphate groups at the 1-, 4-, 5- and 6-positions. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,4,5,6-tetrakisphosphate(8-).
IUPAC name: [(1R,2R,3S,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
SMILES: O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1
Topological polar surface area: 308.0
XLogP: -8.1
The molecule is an amino alcohol that is 2-aminooctadeca-8,16-diene-1,3,14-triol substituted by methyl groups at positions 5, 9, 13 and 17 (the 2S,3R,8E stereoisomer). It has a role as a metabolite. It is a sphingoid and an amino alcohol.
IUPAC name: (2S,3R,8E)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
SMILES: CC(C)=CCC(O)C(C)CCC/C(C)=C/CCC(C)C[C@@H](O)[C@@H](N)CO
SELFIES: [C][C][Branch1][C][C][=C][C][C][Branch1][C][O][C][Branch1][C][C][C][C][C][/C][Branch1][C][C][=C][/C][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O]
InChI: InChI=1S/C22H43NO3/c1-16(2)12-13-21(25)19(5)11-7-9-17(3)8-6-10-18(4)14-22(26)20(23)15-24/h8,12,18-22,24-26H,6-7,9-11,13-15,23H2,1-5H3/b17-8+/t18?,19?,20-,21?,22+/m0/s1
Topological polar surface area: 86.7
XLogP: 4.6
The molecule is a triply-charged organophosphate oxoanion obtained by deprotonation of the free phosphate and diphosphate OH groups of 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 6-O-(1-glycerylphospho)-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate.
IUPAC name: [(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[2,3-dihydroxypropoxy(oxido)phosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP(=O)([O-])OCC(O)CO)[C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][O][O][C@@H1][O][C@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring1][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)80)71(84)72(65(48-78)94-74)96-73-67(75-62(13)79)70(83)69(82)66(95-73)50-93-99(85,86)92-49-64(81)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-78,81-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,79)(H,76,80)(H,85,86)(H,87,88)(H,89,90)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64?,65-,66-,67+,68-,69-,70-,71-,72-,73+,74+/m1/s1
Topological polar surface area: 374.0
XLogP: 11.0
The molecule is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Capsular polysaccharide of Streptococcus suis serotype 1/2.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)O[C@H]3C)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch1][C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Branch1][=N][O][C@@H1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Ring2][Ring1][#C][C][C@@H1][Ring2][Ring2][#Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][Ring1][O][C@@H1][O][C@H1][Branch2][Ring2][#Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][N][=C][Branch1][C][C][O][C@@H1][Ring2][#Branch1][#Branch1][O]
InChI: InChI=1S/C51H85N3O38/c1-12-38(43(91-47-35(74)32(71)27(66)18(7-56)83-47)37(76)48(81-12)89-40-20(9-58)82-44(77)34(73)33(40)72)87-49-36(75)42(29(68)19(8-57)84-49)90-46-25(54-15(4)62)31(70)39(21(10-59)85-46)88-45-24(53-14(3)61)30(69)28(67)22(86-45)11-80-51(50(78)79)5-16(63)23(52-13(2)60)41(92-51)26(65)17(64)6-55/h12,16-49,55-59,63-77H,5-11H2,1-4H3,(H,52,60)(H,53,61)(H,54,62)(H,78,79)/t12-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39+,40+,41+,42-,43-,44+,45-,46-,47+,48+,49-,51+/m0/s1
Topological polar surface area: 649.0
XLogP: -14.2
The molecule is an eight-membered oligopeptide consisting of Asp, Tyr, Met, Gly, Trp, Met, As and Phe-NH2 residues joined in sequence. It has a role as a human metabolite, a rat metabolite and a mouse metabolite. It is an oligopeptide and a peptidyl amide.
IUPAC name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILES: CSCC[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N)CC(=O)O)C(O)=NCC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CCSC)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O
SELFIES: [C][S][C][C][C@H1][Branch2][Ring2][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Branch1][C][C][S][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][O]
InChI: InChI=1S/C49H62N10O13S2/c1-73-18-16-34(55-47(70)37(21-28-12-14-30(60)15-13-28)58-44(67)32(50)23-41(62)63)45(68)53-26-40(61)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(71)56-35(17-19-74-2)46(69)59-39(24-42(64)65)49(72)57-36(43(51)66)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52,60H,16-24,26,50H2,1-2H3,(H2,51,66)(H,53,68)(H,54,61)(H,55,70)(H,56,71)(H,57,72)(H,58,67)(H,59,69)(H,62,63)(H,64,65)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
Topological polar surface area: 434.0
XLogP: -2.0
The molecule is a beta-lactam that is azetidin-2-one which is substituted at 1, 3, and 4 by p-fluorophenyl, 3-(p-fluorophenyl)-3-hydroxypropyl, and 4-hydroxyphenyl groups, respectively (the 3R,3'S,4S enantiomer). It has a role as an anticholesteremic drug, an antilipemic drug and an antimetabolite. It is a member of azetidines, an organofluorine compound and a beta-lactam.
IUPAC name: (3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
SMILES: O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
SELFIES: [O][=C][C@H1][Branch2][Ring1][C][C][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1
Topological polar surface area: 60.8
XLogP: 4.0
The molecule is an Fe4S4 iron-sulfur cluster in which each sulfur is attached to three of the iron atoms. It has a role as a cofactor.
IUPAC name: tetrasulfanium;iron
SMILES: [Fe].[Fe].[Fe].[Fe].[SH3+].[SH3+].[SH3+].[SH3+]
SELFIES: [Fe].[Fe].[Fe].[Fe].[SH3+1].[SH3+1].[SH3+1].[SH3+1]
InChI: InChI=1S/4Fe.4H2S/h;;;;4*1H2/p+4
Topological polar surface area: 4.0
The molecule is an organophosphate oxoanion obtained by deprotonation of the sulfanylcarbonyl and phosphate OH groups of 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is a conjugate base of a 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate.
IUPAC name: 5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxycarbonyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbothioate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)c2cc(C(=O)[S-])c[n+]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][S-1][=C][N+1][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][=C][Ring2][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C22H26N6O16P2S/c23-17-12-18(25-6-24-17)28(7-26-12)20-16(32)14(30)11(43-20)5-41-46(38,39)44-21(33)8-1-9(22(34)47)3-27(2-8)19-15(31)13(29)10(42-19)4-40-45(35,36)37/h1-3,6-7,10-11,13-16,19-20,29-32H,4-5H2,(H5-,23,24,25,34,35,36,37,38,39,47)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
Topological polar surface area: 339.0
XLogP: -5.7
The molecule is the conjugate base of 2-hydroxy-3-oxopropanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-3-oxopropanoic acid.
IUPAC name: 2-hydroxy-3-oxopropanoate
SMILES: O=CC(O)C(=O)[O-]
SELFIES: [O][=C][C][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1
Topological polar surface area: 77.4
XLogP: -0.5
The molecule is a polyunsaturated fatty acid that is decanoic acid (capric acid) which has been dehydrogenated to introduce double bonds with E configuration at positions 2-3 and 4-5. It is a medium-chain fatty acid and a polyunsaturated fatty acid.
IUPAC name: (2E,4E)-deca-2,4-dienoic acid
SMILES: CCCCC/C=C/C=C/C(=O)O
SELFIES: [C][C][C][C][C][/C][=C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-9H,2-5H2,1H3,(H,11,12)/b7-6+,9-8+
Topological polar surface area: 37.3
XLogP: 3.3
The molecule is a phlorotannin that consists of biphenyl-2,2',4,4',6-pentol substituted by a 2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy substituent at position 6'. Isolated from the marine brown alga Ecklonia cava, it exhibits anti-allergic, antioxidant and hypoglycemic activities. It has a role as a metabolite, an antioxidant, an anti-allergic agent and a hypoglycemic agent. It is a phlorotannin and an aromatic ether. It derives from a phloroglucinol.
IUPAC name: 2-[2-[2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-4,6-dihydroxyphenyl]benzene-1,3,5-triol
SMILES: Oc1cc(O)c(Oc2cc(O)cc(O)c2Oc2cc(O)cc(O)c2-c2c(O)cc(O)cc2O)c(O)c1
SELFIES: [O][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Branch1][C][O][=C][Ring2][Ring2][Ring1]
InChI: InChI=1S/C24H18O12/c25-9-1-13(29)21(14(30)2-9)22-15(31)3-11(27)7-19(22)35-24-18(34)6-12(28)8-20(24)36-23-16(32)4-10(26)5-17(23)33/h1-8,25-34H
Topological polar surface area: 221.0
XLogP: 3.1
The molecule is a monosaccharide derivative that is the carboxamide of beta-D-glucuronic acid It is a monosaccharide derivative and a monocarboxylic acid amide. It derives from a beta-D-glucuronic acid.
IUPAC name: (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxamide
SMILES: N=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [N][=C][Branch1][C][O][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)/t1-,2-,3+,4-,6+/m0/s1
Topological polar surface area: 133.0
XLogP: -3.0
The molecule is a leukotriene that is (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid substituted by a hydroxy group at position 5 (5S) and an L-cystein-S-yl group at position 6 (6R). It is a leukotriene, an amino dicarboxylic acid, a secondary alcohol, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid. It derives from an icosa-7,9,11,14-tetraenoic acid. It is a conjugate acid of a leukotriene E4(1-).
IUPAC name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][N][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1
Topological polar surface area: 146.0
XLogP: 2.1
The molecule is a dipeptide formed from L-alanyl and L-histidine residues. It has a role as a metabolite. It is a tautomer of an Ala-His zwitterion.
IUPAC name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: C[C@H](N)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1
Topological polar surface area: 121.0
XLogP: -3.5
The molecule is a phosphatidylcholine 32:1 in which the acyl groups specified at positions 1 and 2 are oleoyl and myristoyl respectively. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from an oleic acid.
IUPAC name: [(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h19-20,38H,6-18,21-37H2,1-5H3/b20-19-/t38-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.5
The molecule is an epoxy fatty acid that is (9Z)-11-hydroxyoctadecenoic acid in which the epoxy group is located across positions 12 and 13. It has a role as a human xenobiotic metabolite. It is an epoxy fatty acid, an octadecanoid, a hydroxy fatty acid, a long-chain fatty acid and a monounsaturated fatty acid. It is a conjugate acid of an 11-hydroxy-(12S,13S)-epoxy-(9Z)-octadecenoate(1-).
IUPAC name: (Z)-11-hydroxy-11-[(2S,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid
SMILES: CCCCC[C@@H]1O[C@H]1C(O)/C=C\CCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C@@H1][O][C@H1][Ring1][Ring1][C][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-/t15?,16-,18-/m0/s1
Topological polar surface area: 70.1
XLogP: 4.5
The molecule is a tripeptide composed of L-tryptophan, L-aspartic acid, and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-tryptophan, a L-aspartic acid and a L-serine.
IUPAC name: (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H22N4O7/c19-11(5-9-7-20-12-4-2-1-3-10(9)12)16(26)21-13(6-15(24)25)17(27)22-14(8-23)18(28)29/h1-4,7,11,13-14,20,23H,5-6,8,19H2,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t11-,13-,14-/m0/s1
Topological polar surface area: 195.0
XLogP: -3.5
The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the tertiary amino group of 15-demethylaclacinomycin T. It is a tautomer of a 15-demethylaclacinomycin T.
IUPAC name: (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylazaniumyl)-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)O
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C][=C][Branch2][Ring1][=N][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C@H1][Ring2][Ring2][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1
Topological polar surface area: 178.0
XLogP: 1.1
The molecule is an N-icosenoylphytosphingosine in which the double bond is located at position 11 (the Z-geoisomer). It derives from an (11Z)-icos-11-enoic acid.
IUPAC name: (Z)-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]icos-11-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,35-36,38,40-41,43H,3-16,19-34H2,1-2H3,(H,39,42)/b18-17-/t35-,36+,38-/m0/s1
Topological polar surface area: 89.8
XLogP: 13.5
The molecule is an iridoid monoterpenoid that is cyclopentene substituted by a formyl group at position 3, a hydroxymethyl group at position 2, 3-oxopropen-2yl group at position 4 and a cis-4-coumaroyloxy moiety at position 1 (the 1S,4R stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cinnamate ester, an iridoid monoterpenoid and a member of phenols. It derives from a cis-4-coumaric acid.
IUPAC name: [(1S,4R)-3-formyl-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: C=C(C=O)[C@H]1C[C@H](OC(=O)/C=C\c2ccc(O)cc2)C(CO)=C1C=O
SELFIES: [C][=C][Branch1][Ring1][C][=O][C@H1][C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][Ring1][C][O][=C][Ring2][Ring1][Ring1][C][=O]
InChI: InChI=1S/C19H18O6/c1-12(9-20)15-8-18(17(11-22)16(15)10-21)25-19(24)7-4-13-2-5-14(23)6-3-13/h2-7,9-10,15,18,22-23H,1,8,11H2/b7-4-/t15-,18+/m1/s1
Topological polar surface area: 101.0
XLogP: 0.6
The molecule is conjugate base of biochanin A arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a biochanin A.
IUPAC name: 7-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-5-olate
SMILES: COc1ccc(-c2coc3cc([O-])cc(O)c3c2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1
Topological polar surface area: 78.8
XLogP: 3.1