introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl-CoA(4-) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of an indol-3-ylacetyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[2-(1H-indol-3-yl)acetyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1c[nH]c2ccccc12
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-4/t20-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 416.0
XLogP: -4.2
The molecule is a monocarboxylic acid amide, being a derivative of (3,5-dioxopyrazolidin-4-yl)acetamide substituted at nitrogen by a 5-carboxypentyl chain. It is a member of pyrazolidines and a monocarboxylic acid amide.
IUPAC name: 6-[[2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)acetyl]amino]hexanoic acid
SMILES: O=C(O)CCCCCN=C(O)CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][N][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C23H25N3O5/c27-20(24-15-9-3-8-14-21(28)29)16-19-22(30)25(17-10-4-1-5-11-17)26(23(19)31)18-12-6-2-7-13-18/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H,24,27)(H,28,29)
Topological polar surface area: 107.0
XLogP: 2.3
The molecule is a C20-gibberellin with a heteropentacyclic skeleton that incorporates a lactone moiety. It has a role as a plant metabolite. It is a C20-gibberellin, a lactone and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A44(1-).
IUPAC name: (1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@][C][C][C][C@@][Branch1][C][C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C@H1][Ring1][O][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1
Topological polar surface area: 83.8
XLogP: 1.6
The molecule is an ethyl ester, a member of maleimides and an organic heterotricyclic compound. It derives from an ATTO 425-2.
IUPAC name: ethyl 9-[4-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-4-oxobutyl]-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinoline-3-carboxylate
SMILES: CCOC(=O)c1cc2cc3c(cc2oc1=O)N(CCCC(O)=NCCN1C(=O)C=CC1=O)C(C)(C)CC3C
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][N][Branch2][Ring1][=Branch1][C][C][C][C][Branch1][C][O][=N][C][C][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][N][C]
InChI: InChI=1S/C28H33N3O7/c1-5-37-26(35)20-14-18-13-19-17(2)16-28(3,4)31(21(19)15-22(18)38-27(20)36)11-6-7-23(32)29-10-12-30-24(33)8-9-25(30)34/h8-9,13-15,17H,5-7,10-12,16H2,1-4H3,(H,29,32)
Topological polar surface area: 122.0
XLogP: 2.7
The molecule is the phosphate ester of propanoic acid. It has a role as an Escherichia coli metabolite. It derives from a propionic acid. It is a conjugate acid of a propanoyl phosphate(2-).
IUPAC name: phosphono propanoate
SMILES: CCC(=O)OP(=O)(O)O
SELFIES: [C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)
Topological polar surface area: 83.8
XLogP: -1.0
The molecule is a polynucleotide comprised of 2'-deoxyguanosine units connected via 3'->5' phosphodiester linkages. It contains a 2'-deoxyguanosine 5'-monophosphate residue, a dGMP 5'-end residue and a dGMP 3'-end residue.
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch2][#Branch1][C@H1][C][C@H1][Branch2][=Branch1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][Branch2][C][=Ring2][Branch1][=N][NH1][Ring2][=Branch1][C]
InChI: InChI=1S/C30H38N15O19P3/c31-28-37-22-19(25(47)40-28)34-7-43(22)16-1-10(46)13(60-16)4-58-66(53,54)64-12-3-18(45-9-36-21-24(45)39-30(33)42-27(21)49)62-15(12)6-59-67(55,56)63-11-2-17(61-14(11)5-57-65(50,51)52)44-8-35-20-23(44)38-29(32)41-26(20)48/h7-18,46H,1-6H2,(H,53,54)(H,55,56)(H2,50,51,52)(H3,31,37,40,47)(H3,32,38,41,48)(H3,33,39,42,49)/t10-,11-,12-,13+,14+,15+,16+,17+,18+/m0/s1
Topological polar surface area: 482.0
XLogP: -8.2
The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a chloro group and a dipropylnitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, an organochlorine compound and a tertiary amino compound.
IUPAC name: 2-chloro-N,N-dipropylquinazolin-4-amine
SMILES: CCCN(CCC)c1nc(Cl)nc2ccccc12
SELFIES: [C][C][C][N][Branch1][Ring2][C][C][C][C][=N][C][Branch1][C][Cl][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1]
InChI: InChI=1S/C14H18ClN3/c1-3-9-18(10-4-2)13-11-7-5-6-8-12(11)16-14(15)17-13/h5-8H,3-4,9-10H2,1-2H3
Topological polar surface area: 29.0
XLogP: 4.9
The molecule is zwitterionic form of 2-amino-4-oxopentanoic acid having an anionic carboxy group and a protonated amino group. It derives from a valerate. It is a tautomer of a 2-amino-4-oxopentanoic acid.
IUPAC name: 2-azaniumyl-4-oxopentanoate
SMILES: CC(=O)CC(N)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)
Topological polar surface area: 84.8
XLogP: -3.1
The molecule is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.
IUPAC name: 5-methoxy-2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzene-1,4-diol
SMILES: COc1cc(O)c(C)c(C/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)CCC=C(C)C)c1O
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch2][Branch1][S][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][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C53H82O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+
Topological polar surface area: 49.7
XLogP: 18.3
The molecule is a monohydroxybenzoic acid in which a benzoic acid nucleus is substituted at positions 2 and 5 by a formyl group and an hydroxy group respectively. It is a member of benzaldehydes, a monohydroxybenzoic acid and a member of phenols. It derives from a salicylic acid.
IUPAC name: 5-formyl-2-hydroxybenzoic acid
SMILES: O=Cc1ccc(O)c(C(=O)O)c1
SELFIES: [O][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)
Topological polar surface area: 74.6
XLogP: 2.0
The molecule is conjugate base of 5-phospho-beta-D-ribosylamine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-phospho-beta-D-ribosylamine.
IUPAC name: [(2R,3S,4R,5R)-5-azaniumyl-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
SELFIES: [N][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1
Topological polar surface area: 150.0
XLogP: -6.3
The molecule is a L-leucine derivative obtained by the substitution of a t-butoxycarbonyl group on the nitrogen atom. It is a carbamate ester and a L-leucine derivative.
IUPAC name: (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILES: CC(C)C[C@H](N=C(O)OC(C)(C)C)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][#C][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
Topological polar surface area: 75.6
XLogP: 2.2
The molecule is a trisaccharide consisting of a D-mannopyranose residue and two D-arabinofuranose residues joined in sequence by (1->5) and (1->2) glycosidic bonds. The stereochemistry of the anomeric centres of the three residues is not stated. It is a partially-defined glycan and a trisaccharide.
IUPAC name: (3S,4S,5S,6R)-2-[[(2R,3S,4S)-5-[(3S,4R,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1OC(OC[C@H]2OC(O[C@@H]3C(O)O[C@H](CO)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C][Branch2][Ring1][S][O][C][C@H1][O][C][Branch1][P][O][C@@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][O][O]
InChI: InChI=1S/C16H28O14/c17-1-4-7(19)10(22)12(24)15(28-4)26-3-6-8(20)11(23)16(29-6)30-13-9(21)5(2-18)27-14(13)25/h4-25H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14?,15?,16?/m1/s1
Topological polar surface area: 228.0
XLogP: -5.1
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and 7Z,10Z,13Z,16Z-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
IUPAC name: [(2S)-1-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [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@@H1][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,26,28,41,44H,3-10,12,14-16,20,24-25,27,29-40H2,1-2H3/b13-11-,19-17-,22-21-,23-18-,28-26-/t41-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.5
The molecule is a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid.
IUPAC name: (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,7-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES: CC(CO)[C@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][Ring1][C][O][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C28H46O7/c1-15(16(2)14-29)10-24(33)27(5,34)23-7-9-28(35)18-11-20(30)19-12-21(31)22(32)13-25(19,3)17(18)6-8-26(23,28)4/h11,15-17,19,21-24,29,31-35H,6-10,12-14H2,1-5H3/t15-,16?,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1
Topological polar surface area: 138.0
XLogP: 1.1
The molecule is a member of the class of oxindoles resulting from formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 1H-indol-3-yl group, where the newly-formed double bond has E configuration. It has a role as a bacterial metabolite, an antibacterial agent and an antifungal agent. It is an olefinic compound, a member of oxindoles and a member of pyrroles. It derives from a proviolacein.
IUPAC name: 3-[2-hydroxy-5-(1H-indol-3-yl)-1H-pyrrol-3-yl]indol-2-one
SMILES: O=C1N=c2ccccc2=C1c1cc(-c2c[nH]c3ccccc23)[nH]c1O
SELFIES: [O][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][NH1][C][=Ring1][=C][O]
InChI: InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21,23-24H
Topological polar surface area: 81.2
XLogP: 3.1
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata that is ajugatakasin A in which both of the 2-methylbutenoate ester goups have been hydrogenated to the corresponding 2-methylbutanoates. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide and a spiro-epoxide.
IUPAC name: [(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-7,8-dimethyl-8-[(2S)-2-[(2S)-2-methylbutanoyl]oxy-2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (2S)-2-methylbutanoate
SMILES: CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(=O)[C@@H](C)CC)CC[C@]21CO1)C1=CC(=O)OC1
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Branch1][=Branch2][C][C@@][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Ring1][P][C@H1][Branch1][N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][C][C@][Ring2][Ring1][C][C][O][Ring1][Ring1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C34H50O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h14,19-21,25-27,29H,9-13,15-18H2,1-8H3/t19-,20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1
Topological polar surface area: 144.0
XLogP: 4.4
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It is a dicarboxylic acid, a cinnamate ester, a tetraric acid derivative and a member of catechols. It derives from a meso-tartaric acid and a trans-caffeic acid.
IUPAC name: (2S,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11+/m1/s1
Topological polar surface area: 162.0
XLogP: 0.1
The molecule is a monocarboxylic acid anion that is the conjugate base of (5R)-carbapenem-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 1-carbapenem-3-carboxylic acid.
IUPAC name: (5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES: O=C([O-])C1=CC[C@@H]2CC(=O)N12
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][C@@H1][C][C][=Branch1][C][=O][N][Ring1][Branch2][Ring1][Branch1]
InChI: InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/p-1/t4-/m1/s1
Topological polar surface area: 60.4
XLogP: 0.3
The molecule is an inorganic sodium salt composed from sodium cations and arsenate anions in a 3:1 ratio. It has a role as a poison, a nephrotoxin and a hepatic steatosis inducing agent. It contains an arsenate(3-).
IUPAC name: trisodium;arsorate
SMILES: O=[As]([O-])([O-])[O-].[Na+].[Na+].[Na+]
SELFIES: [O][=As][Branch1][C][O-1][Branch1][C][O-1][O-1].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/AsH3O4.3Na/c2-1(3,4)5;;;/h(H3,2,3,4,5);;;/q;3*+1/p-3
Topological polar surface area: 86.2
The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and linoleoyl. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol and a linoleic acid.
IUPAC name: [(2R)-2-acetyloxy-3-hexadecoxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCC)OC(C)=O
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][Ring1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C39H72O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(41)43-36-38(44-37(3)40)35-42-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h12,14,18,20,38H,4-11,13,15-17,19,21-36H2,1-3H3/b14-12-,20-18-/t38-/m1/s1
Topological polar surface area: 61.8
XLogP: 14.5
The molecule is the nucleotide-sugar oxoanion that is the dianion formed from dTDP-4-dehydro-beta-L-rhamnose by loss of two protons from its diphospho group. Intermediate in dTDP-rhamnose biosynthesis. It is a conjugate base of a dTDP-4-dehydro-beta-L-rhamnose.
IUPAC name: [(2R,3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])OP(=O)(O)O[C@H]3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)O2)c(=O)nc1[O-]
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O-1]
InChI: InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8-,9+,10+,12+,13+,15+/m0/s1
Topological polar surface area: 254.0
XLogP: -4.5
The molecule is a 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position. It has a role as an anticonvulsant, an antioxidant, a central nervous system drug and a protective agent. It is a member of 1,2-benzoxazoles and a sulfonamide.
IUPAC name: 1,2-benzoxazol-3-ylmethanesulfonamide
SMILES: NS(=O)(=O)Cc1noc2ccccc12
SELFIES: [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
Topological polar surface area: 94.6
XLogP: 0.2
The molecule is an amino disaccharide consisting of beta-L-fucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It is an amino disaccharide, a member of acetamides and a glycosylglucose derivative. It derives from a beta-L-fucose and a N-acetyl-beta-D-glucosamine.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][C][O][C@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H25NO10/c1-4-8(17)11(20)12(21)14(24-4)23-3-6-9(18)10(19)7(13(22)25-6)15-5(2)16/h4,6-14,17-22H,3H2,1-2H3,(H,15,16)/t4-,6+,7+,8+,9+,10+,11+,12-,13+,14-/m0/s1
Topological polar surface area: 178.0
XLogP: -4.2
The molecule is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-tetracosanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-tetracosanoyltaurine.
IUPAC name: 2-(tetracosanoylamino)ethanesulfonate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS(=O)(=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-1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C26H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h2-25H2,1H3,(H,27,28)(H,29,30,31)/p-1
Topological polar surface area: 94.7
XLogP: 10.0
The molecule is a phenylurea that is urea substituted by 4-chloro-2-sulfooxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban. It is a dichlorobenzene, a member of monochlorobenzenes and a member of phenylureas.
IUPAC name: [5-chloro-2-[(3,4-dichlorophenyl)carbamoylamino]phenyl] hydrogen sulfate
SMILES: O=S(=O)(O)Oc1cc(Cl)ccc1NC(O)=Nc1ccc(Cl)c(Cl)c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI: InChI=1S/C13H9Cl3N2O5S/c14-7-1-4-11(12(5-7)23-24(20,21)22)18-13(19)17-8-2-3-9(15)10(16)6-8/h1-6H,(H2,17,18,19)(H,20,21,22)
Topological polar surface area: 113.0
XLogP: 3.4
The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 2', 4' and 5 and methoxy groups at positions 5', 6 and 7 respectively. It has a role as a plant metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a trimethoxyflavone and a trihydroxyflavone. It derives from a flavone.
IUPAC name: 2-(2,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)c(O)cc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=N][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][O][Ring1][S][=C][Branch1][C][O][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C18H16O8/c1-23-13-4-8(9(19)5-10(13)20)12-6-11(21)16-14(26-12)7-15(24-2)18(25-3)17(16)22/h4-7,19-20,22H,1-3H3
Topological polar surface area: 115.0
XLogP: 2.6