introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polyprenyl phospho oligosaccharide that consists of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).
IUPAC name: [(2R,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(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] hydrogen 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](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2N=C(C)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][Branch1][C][O][C@H1][Branch2][Branch1][P][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][#C][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][=N][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1
Topological polar surface area: 427.0
XLogP: 11.5
The molecule is a maleate salt obtained by combining proglumetacin with two molar equivalents of maleic acid. Used to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral adminitration, it is metabolied to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It contains a proglumetacin.
IUPAC name: (Z)-but-2-enedioic acid;3-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]propyl 4-benzamido-5-(dipropylamino)-5-oxopentanoate
SMILES: CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)N=C(O)c1ccccc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
SELFIES: [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][Branch2][=Branch1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][N][C][C][N][Branch2][Ring2][#C][C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][Branch1][Ring1][Branch2][C][C][Ring2][Ring1][P][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C46H58ClN5O8.2C4H4O4/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35;2*5-3(6)1-2-4(7)8/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
Topological polar surface area: 289.0
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a polyunsaturated fatty acid anion and a tetracosatetraenoate. It is a conjugate base of a (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid.
IUPAC name: (9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 40.1
XLogP: 9.1
The molecule is a steviol glycoside that is steviol in which both the carboxy group and the tertiary allylic hydroxy group have been converted to their corresponding beta-D-glucosides. A precious bioactive natural sweetener which mainly exists the in Chinese sweet tea plant, Rubus suavissimus. It has a role as a sweetening agent and a plant metabolite. It is a beta-D-glucoside, a tetracyclic diterpenoid, a bridged compound and a steviol glycoside. It derives from a steviol.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch2][Ring2][C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][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][Ring2][Ring1][#Branch2][C][C][C@][Ring2][Ring1][#C][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][Ring2][Ring2][#Branch2]
InChI: InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
Topological polar surface area: 216.0
XLogP: 0.4
The molecule is a polyprenyl phospho oligosaccharide that is a tetrasaccharide consisting of one glucuronic acid, one mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[hydroxy-[hydroxy-[(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]oxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
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][Branch1][S][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][O][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][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Ring2][Ring1][P][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][N][O]
InChI: InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1
Topological polar surface area: 447.0
XLogP: 10.7
The molecule is a trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding alpha-D-galactopyranosyl derivative. It derives from a melibiose.
IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R)-3,5,6-trihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][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][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10+,11+,12-,13-,14-,15+,16?,17+,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-methionine with the amino group of L-asparagine. It derives from a L-methionine and a L-asparagine.
IUPAC name: (2S)-4-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
SMILES: CSCC[C@H](N)C(O)=N[C@@H](CC(=N)O)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H17N3O4S/c1-17-3-2-5(10)8(14)12-6(9(15)16)4-7(11)13/h5-6H,2-4,10H2,1H3,(H2,11,13)(H,12,14)(H,15,16)/t5-,6-/m0/s1
Topological polar surface area: 161.0
XLogP: -5.0
The molecule is a stilbenoid that is the (2S,3R)-cis-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of cis-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a cis-resveratrol. It is an enantiomer of a (2R,3S)-cis-epsilon-viniferin.
IUPAC name: 5-[(2S,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
SMILES: Oc1ccc(/C=C\c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring2][P][/C][=C][\C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@@H1][Branch1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28-/m1/s1
Topological polar surface area: 110.0
XLogP: 5.4
The molecule is a member of the class of acetophenones that is 1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug, a non-narcotic analgesic, a peripheral nervous system drug and a plant metabolite. It is a member of acetophenones, a dimethoxybenzene and a member of phenols.
IUPAC name: 1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone
SMILES: COc1cc(C(C)=O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O]
InChI: InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3
Topological polar surface area: 55.8
XLogP: 0.2
The molecule is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane.
IUPAC name: (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][Branch2][Ring2][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][O][Ring2][Ring1][=N]
InChI: InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24-,27+,28-,29-,30+/m1/s1
Topological polar surface area: 46.5
XLogP: 6.9
The molecule is a phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-5'-oxoaverantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-5'-oxoaverantin.
IUPAC name: 3,6,8-trihydroxy-2-[(1S)-1-hydroxy-5-oxohexyl]-9,10-dioxoanthracen-1-olate
SMILES: CC(=O)CCC[C@H](O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2=O
SELFIES: [C][C][=Branch1][C][=O][C][C][C][C@H1][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/p-1/t12-/m0/s1
Topological polar surface area: 155.0
XLogP: 2.7
The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-2,7-dien-1-one substituted by an oxo group at position 1. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and an enone.
IUPAC name: (5S,9S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-1-one
SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C=CC(=O)[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C@@H1][C][C][C@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23-12-13-25-27(4,5)17-16-26(31)30(25,8)24(23)15-19-28(22,29)6/h12,16-17,20-22,24-25H,9-11,13-15,18-19H2,1-8H3/t21-,22-,24-,25-,28-,29+,30+/m0/s1
Topological polar surface area: 17.1
XLogP: 9.5
The molecule is a lysophosphatidylcholine 24:0 in which the acyl group is specified as tetracosanoyl and is located at position 1. It is a lysophosphatidylcholine 24:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a tetracosanoic acid.
IUPAC name: [(2R)-2-hydroxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][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][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C32H66NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h31,34H,5-30H2,1-4H3/t31-/m1/s1
Topological polar surface area: 105.0
XLogP: 9.9
The molecule is an N-glycosylzeatin that is cis-zeatin having a beta-D-glucopyranosyl residue attached at position N-9. It has a role as a plant metabolite. It is a N-glycosylzeatin and a glucosyl-N(6)-isopentenyladenine.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[6-[[(Z)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol
SMILES: C/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO
SELFIES: [C][/C][=Branch2][Ring2][Ring2][=C][/C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][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][O]
InChI: InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2-/t9-,11-,12+,13-,16-/m1/s1
Topological polar surface area: 166.0
XLogP: -0.8
The molecule is a (13)C-modified compound that is urea in which the carbon is present as its (13)C isotope. It is a (13)C-modified compound and a one-carbon compound.
IUPAC name: diamino(113C)methanone
SMILES: N=[13C](N)O
SELFIES: [N][=13C][Branch1][C][N][O]
InChI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1
Topological polar surface area: 69.1
XLogP: -1.4
The molecule is an N-methylated dihydro acridine carrying carbonitrile and N-carboxyethylcarbamoyl substituents at C-9. It has a role as a hapten.
IUPAC name: 3-[(9-cyano-10-methylacridine-9-carbonyl)amino]propanoic acid
SMILES: CN1c2ccccc2C(C#N)(C(O)=NCCC(=O)O)c2ccccc21
SELFIES: [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][Branch1][=N][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)
Topological polar surface area: 93.4
XLogP: 1.9
The molecule is an aromatic amine that is the 4-amino derivative of diphenylamine. It has a role as an allergen. It is a secondary amino compound and an aromatic amine. It derives from a diphenylamine.
IUPAC name: 4-N-phenylbenzene-1,4-diamine
SMILES: Nc1ccc(Nc2ccccc2)cc1
SELFIES: [N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2
Topological polar surface area: 38.0
XLogP: 2.5
The molecule is a monocarboxylic acid anion that is the conjugate base of N-carbamoyl-beta-alanine arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-carbamoyl-beta-alanine.
IUPAC name: 3-(carbamoylamino)propanoate
SMILES: N=C(O)NCCC(=O)[O-]
SELFIES: [N][=C][Branch1][C][O][N][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1
Topological polar surface area: 95.2
XLogP: -0.9
The molecule is a glutamic acid derivative that is glutamic acid substituted by a carbamoyl group at the nitrogen atom. It has a role as a human metabolite. It is a glutamic acid derivative and a member of ureas.
IUPAC name: 2-(carbamoylamino)pentanedioic acid
SMILES: N=C(O)NC(CCC(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][N][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)
Topological polar surface area: 130.0
XLogP: -2.4
The molecule is a polysaccharide derivative with a repeating unit consisting of alpha-D-galactosyl, 2-O-acetyl-beta-L-rhamnosyl, beta-D-glucosyl and N-acetyl-beta-D-galactosaminyl residues linked sequentially (1->3), (1->4) and (1->3), to the galactosyl and N-acetyl-beta-D-galactosaminyl residues of which are attached respectively a beta-D-galactosyl residue and an N-acetyl-alpha-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl disaccharide unit via (1->2) and (1->4) linkages respectively, with all repeating units being linked (1->6). The repeating unit corresponds to that of the capsular polysaccharide of Streptococcus pneumoniae serotype 7F (ST7F).
IUPAC name: [(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-3-acetyloxy-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILES: CC(=O)O[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5OC(C)=O)[C@H](O)[C@H]4O)[C@@H](N=C(C)O)[C@H](O)O[C@@H]3CO)O[C@@H](C)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch2][#Branch2][Ring2][O][C@H1][C@H1][Branch2][Branch2][S][O][C@@H1][C@H1][Branch2][#Branch1][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][P][O][C@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch2][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][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][#C][O][C][Branch1][C][C][=O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=N][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring2][Branch1][#Branch2][C][O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][S][O]
InChI: InChI=1S/C48H79NO36/c1-11-22(58)28(64)39(85-46-38(73-14(4)56)29(65)25(61)17(7-51)77-46)45(71-11)81-35-20(10-54)75-42(70)21(49-13(3)55)36(35)82-44-33(69)31(67)34(19(9-53)79-44)80-48-41(74-15(5)57)37(23(59)12(2)72-48)83-47-40(30(66)26(62)18(8-52)78-47)84-43-32(68)27(63)24(60)16(6-50)76-43/h11-12,16-48,50-54,58-70H,6-10H2,1-5H3,(H,49,55)/t11-,12-,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+/m0/s1
Topological polar surface area: 566.0
XLogP: -11.1
The molecule is a D-hexopyranose 6-phosphate that is the 6-monophospho derivative of 2-deoxy-D-glucopyranose. It is a conjugate acid of a 2-deoxy-D-glucopyranose 6-phosphate(2-).
IUPAC name: [(2R,3S,4R)-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O]
InChI: InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5?,6+/m1/s1
Topological polar surface area: 137.0
XLogP: -3.3