introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by an (E,E)-4,6-dimethyldeca-2,4-dienoyl group. TMC-1C is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is an enone, a cyclic ketone, a polyene antibiotic, an enol, a secondary alcohol, a tertiary alcohol, an enamide and a secondary carboxamide.
IUPAC name: (2E,4E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldeca-2,4-dienamide
SMILES: CCCCC(C)/C=C(C)/C=C/C(O)=NC1=C[C@@](O)(/C=C/C=C/C=C/C(O)=NC2=C(O)CCC2=O)[C@H](O)CC1=O
SELFIES: [C][C][C][C][C][Branch1][C][C][/C][=C][Branch1][C][C][/C][=C][/C][Branch1][C][O][=N][C][=C][C@@][Branch1][C][O][Branch2][Ring1][#Branch1][/C][=C][/C][=C][/C][=C][/C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][C][C][Ring1][=Branch1][=O][C@H1][Branch1][C][O][C][C][Ring2][Ring1][Branch2][=O]
InChI: InChI=1S/C30H38N2O7/c1-4-5-10-20(2)17-21(3)12-15-28(38)31-22-19-30(39,26(36)18-25(22)35)16-9-7-6-8-11-27(37)32-29-23(33)13-14-24(29)34/h6-9,11-12,15-17,19-20,26,33,36,39H,4-5,10,13-14,18H2,1-3H3,(H,31,38)(H,32,37)/b7-6+,11-8+,15-12+,16-9+,21-17+/t20?,26-,30+/m1/s1
Topological polar surface area: 153.0
XLogP: 3.3
The molecule is a hydroxy-L-tryptophan which carries a hydroxy group at position 3. It is a non-proteinogenic L-alpha-amino acid and a hydroxy-L-tryptophan.
IUPAC name: (2S)-2-amino-3-hydroxy-3-(1H-indol-3-yl)propanoic acid
SMILES: N[C@H](C(=O)O)C(O)c1c[nH]c2ccccc12
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10?/m0/s1
Topological polar surface area: 99.3
XLogP: -2.4
The molecule is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-yl beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.
IUPAC name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,18R,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: C[C@H]1[C@H](C)CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@H]13
SELFIES: [C][C@H1][C@H1][Branch1][C][C][C][C][C@][C][O][C@@][Branch2][Branch2][Ring2][C][=C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Branch1][=Branch1][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][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][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring2][Branch2][C][C][C@@][Ring2][Ring2][N][Branch1][C][C][C@][Ring2][Ring2][P][Branch1][C][C][C][C@H1][Ring2][Branch1][#Branch1][O][C@H1][Ring2][Branch1][=C][Ring2][Branch1][=Branch2]
InChI: InChI=1S/C47H76O16/c1-21-9-15-46-20-58-47(38(46)22(21)2)16-11-27-43(6)13-12-29(42(4,5)26(43)10-14-44(27,7)45(47,8)17-28(46)50)61-40-36(33(54)30(51)23(3)59-40)63-41-37(34(55)32(53)25(18-48)60-41)62-39-35(56)31(52)24(49)19-57-39/h11,16,21-41,48-56H,9-10,12-15,17-20H2,1-8H3/t21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,43+,44-,45+,46+,47+/m1/s1
Topological polar surface area: 247.0
XLogP: 2.3
The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of (2S,3S)-beta-methylphenylalanine; major species at pH 7.3. It is a tautomer of a (2S,3S)-beta-methylphenylalanine.
IUPAC name: (2S,3S)-2-azaniumyl-3-phenylbutanoate
SMILES: C[C@@H](c1ccccc1)[C@H](N)C(=O)O
SELFIES: [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1
Topological polar surface area: 67.8
XLogP: -0.4
The molecule is an alkyl sulfate that is the mono-7-ethyl-2-methylundecan-4-yl ester of sulfuric acid. It is a conjugate base of a tetradecyl sulfate.
IUPAC name: (7-ethyl-2-methylundecan-4-yl) hydrogen sulfate
SMILES: CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O
SELFIES: [C][C][C][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C14H30O4S/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17/h12-14H,5-11H2,1-4H3,(H,15,16,17)
Topological polar surface area: 72.0
XLogP: 5.1
The molecule is a beta-D-galactoside having a 2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It derives from a 2-naphthol.
IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-2-yloxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1
Topological polar surface area: 99.4
XLogP: 0.8
The molecule is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having alpha-L-fucosyl and N-acetyl-beta-D-glucosaminyl residues attached at positions 3 and 4 respectively. It has a role as a carbohydrate allergen.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][Ring2][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][Branch2][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][N][=C][Branch1][C][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C22H38N2O15/c1-6-13(29)16(32)17(33)22(35-6)39-19-12(24-8(3)28)20(34)36-10(5-26)18(19)38-21-11(23-7(2)27)15(31)14(30)9(4-25)37-21/h6,9-22,25-26,29-34H,4-5H2,1-3H3,(H,23,27)(H,24,28)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22-/m0/s1
Topological polar surface area: 266.0
XLogP: -5.8
The molecule is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine.
IUPAC name: [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxytetracosanoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-4-yl] sulfate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)N=C([O-])[C@H](O)CCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/p-1/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1
Topological polar surface area: 224.0
XLogP: 14.4
The molecule is a phenolate anion obtained by deprotonation of 1-hydroxy group of methyl aklanonate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a methyl aklanonate.
IUPAC name: 8-hydroxy-3-(2-methoxy-2-oxoethyl)-9,10-dioxo-2-(3-oxopentanoyl)anthracen-1-olate
SMILES: CCC(=O)CC(=O)c1c(CC(=O)OC)cc2c(c1O)C(=O)c1c([O-])cccc1C2=O
SELFIES: [C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][Branch1][=C][Ring1][O][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O]
InChI: InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3/p-1
Topological polar surface area: 138.0
XLogP: 3.2
The molecule is a quercetin O-glucoside that is 3-O-methylquercetin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum and Lepisorus contortus. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glucoside, a beta-D-glucoside and a monosaccharide derivative.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O
SELFIES: [C][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][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][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C22H22O12/c1-31-21-17(28)15-12(26)5-9(32-22-19(30)18(29)16(27)14(7-23)34-22)6-13(15)33-20(21)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22-/m1/s1
Topological polar surface area: 196.0
XLogP: 0.7
The molecule is a sesquiterpenoid that is 6,8-dimethoxy-2,2-dimethyl-2H-chromen-5-ol in which the hydrogen of one of the methyl groups at position 2 is replaced by a [(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]methyl group. It is isolated from an Okinawan sponge Spongia sp.SS-1037 and shows moderate cytotoxicity against L1210 murine leukemia and KB human epidermoid carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, a member of chromenes, a member of phenols and an aromatic ether.
IUPAC name: (2S)-6,8-dimethoxy-2-methyl-2-[2-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]ethyl]chromen-5-ol
SMILES: COc1cc(OC)c2c(c1O)C=C[C@](C)(CC[C@@]1(C)CCC=C(C)[C@H]1C)O2
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][O][C][=C][C@][Branch1][C][C][Branch2][Ring1][C][C][C][C@@][Branch1][C][C][C][C][C][=C][Branch1][C][C][C@H1][Ring1][Branch2][C][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C23H32O4/c1-15-8-7-10-22(3,16(15)2)12-13-23(4)11-9-17-20(24)18(25-5)14-19(26-6)21(17)27-23/h8-9,11,14,16,24H,7,10,12-13H2,1-6H3/t16-,22-,23-/m1/s1
Topological polar surface area: 47.9
XLogP: 5.4
The molecule is a tetrasaccharide composed of three alpha-D-Kdo residues and one acetylated beta-glucosamine residue (at the reducing end). It is a partial structure of chlamydial lipopolysaccharide (LPS). It is an alpha-D-Kdo-(2->8)-alpha-D-Kdo-(2->4)-alpha-D-Kdo-(2->6)-D-GlcNAc and a glucosamine oligosaccharide.
IUPAC name: (2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@]2(C(=O)O)C[C@@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)O3)[C@@H](O)[C@@H]([C@H](O)CO)O2)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][#Branch1][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Branch1][=C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C@H1][Branch1][C][O][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][O][Ring2][Ring1][=C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][=N][O][C@H1][Ring2][Branch1][#Branch1][O]
InChI: InChI=1S/C32H51NO27/c1-9(36)33-17-22(46)20(44)16(56-26(17)47)8-55-31(28(50)51)4-15(21(45)24(59-31)13(40)6-35)57-32(29(52)53)3-11(38)19(43)25(60-32)14(41)7-54-30(27(48)49)2-10(37)18(42)23(58-30)12(39)5-34/h10-26,34-35,37-47H,2-8H2,1H3,(H,33,36)(H,48,49)(H,50,51)(H,52,53)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,30-,31-,32-/m1/s1
Topological polar surface area: 469.0
XLogP: -8.7
The molecule is an organosulfur heterocyclic compound isolated from the ascidian Lissoclinum badium. It has been shown to exhibit cytotoxicity against human cancer cell lines. It has a role as an animal metabolite, an antineoplastic agent and a marine metabolite. It is an aromatic ether, an aryl sulfide, an organosulfur heterocyclic compound, an organic heterotricyclic compound and a tertiary amino compound.
IUPAC name: 2-[4-[2-(dimethylamino)ethyl]-1,2,7,8-tetramethoxy-3,9-bis(methylsulfanyl)benzo[c][1,2,5]benzotrithiepin-10-yl]-N,N-dimethylethanamine
SMILES: COc1c(SC)c(CCN(C)C)c2sc3c(OC)c(OC)c(SC)c(CCN(C)C)c3ssc2c1OC
SELFIES: [C][O][C][=C][Branch1][Ring1][S][C][C][Branch1][Branch2][C][C][N][Branch1][C][C][C][=C][S][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][S][C][C][Branch1][Branch2][C][C][N][Branch1][C][C][C][=C][Ring1][P][S][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][P][O][C]
InChI: InChI=1S/C26H38N2O4S5/c1-27(2)13-11-15-21(33-9)18(30-6)20(32-8)26-23(15)35-25-19(31-7)17(29-5)22(34-10)16(12-14-28(3)4)24(25)36-37-26/h11-14H2,1-10H3
Topological polar surface area: 170.0
XLogP: 7.4
The molecule is an organic phosphate that is diethyl hydrogen phosphate in which the hydrogen of the hydroxy group has been replaced by a 6-methyl-2-(propan-2-yl)pyrimidin-4-yl group. It is a metabolite of the pesticide diazinon. It has a role as a marine xenobiotic metabolite. It is an organic phosphate and a member of pyrimidines.
IUPAC name: diethyl (6-methyl-2-propan-2-ylpyrimidin-4-yl) phosphate
SMILES: CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2]
InChI: InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
Topological polar surface area: 70.5
XLogP: 2.1
The molecule is a non-proteinogenic dipeptide formed from L-gamma-glutamic acid and hercynyl-L-cysteine sulfoxide residues. It is an intermediate in the synthesis of ergothioneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a dipeptide and a sulfoxide. It derives from a L-cysteine and a L-histidine. It is a conjugate acid of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-).
IUPAC name: (2S)-3-[2-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
SMILES: C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O)[nH]1)C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring2][#Branch2][C][C][=C][N][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][NH1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/t10-,11-,12-,31?/m0/s1
Topological polar surface area: 235.0
XLogP: -4.3
The molecule is the (R)-enantiomer of 13-HPODE It derives from an octadeca-9,11-dienoic acid. It is a conjugate acid of a 13(R)-HPODE(1-). It is an enantiomer of a 13(S)-HPODE.
IUPAC name: (9Z,11E,13R)-13-hydroperoxyoctadeca-9,11-dienoic acid
SMILES: CCCCC[C@H](/C=C/C=C\CCCCCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][C@H1][Branch1][P][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m1/s1
Topological polar surface area: 66.8
XLogP: 5.4
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of indole-3-acetic acid with the hydroxy group of 2-phenylethanol. It has a role as an antifungal agent and a fungal metabolite. It is a member of indoles and a carboxylic ester. It derives from a 2-phenylethanol and an indole-3-acetic acid.
IUPAC name: 2-phenylethyl 2-(1H-indol-3-yl)acetate
SMILES: O=C(Cc1c[nH]c2ccccc12)OCCc1ccccc1
SELFIES: [O][=C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C18H17NO2/c20-18(21-11-10-14-6-2-1-3-7-14)12-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,19H,10-12H2
Topological polar surface area: 42.1
XLogP: 3.7
The molecule is a secondary carboxamide resulting from acetylation of one of the amino groups of dapsone. It is a sulfone, an anilide, a secondary carboxamide and a member of acetamides. It derives from a dapsone.
IUPAC name: N-[4-(4-aminophenyl)sulfonylphenyl]acetamide
SMILES: CC(O)=Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)
Topological polar surface area: 97.6
XLogP: 0.9
The molecule is a sphingomyelin d18:1 in which the N-acyl group is specified as (13Z)-docosenoyl. It has a role as a mouse metabolite. It derives from an erucic acid.
IUPAC name: [(E,2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC
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][=N][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][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,36,38,43-44,48H,6-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b21-20-,38-36+/t43-,44+/m0/s1
Topological polar surface area: 108.0
XLogP: 14.6
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosa-9,12,15,18-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC[C@@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(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
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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][O]
InChI: InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 409.0
XLogP: 1.7
The molecule is an N-hydroxysuccinimide ester derived from 6,8-difluoro-7-hydroxycoumarin-3-carboxylic acid (pacific blue). A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has a role as a fluorochrome. It is a hydroxycoumarin, an organofluorine compound and a N-hydroxysuccinimide ester. It derives from a pacific blue.
IUPAC name: (2,5-dioxopyrrolidin-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate
SMILES: O=C(ON1C(=O)CCC1=O)c1cc2cc(F)c(O)c(F)c2oc1=O
SELFIES: [O][=C][Branch1][=N][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][C][=C][C][Branch1][C][F][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][=Branch2][O][C][Ring1][=N][=O]
InChI: InChI=1S/C14H7F2NO7/c15-7-4-5-3-6(13(21)23-12(5)10(16)11(7)20)14(22)24-17-8(18)1-2-9(17)19/h3-4,20H,1-2H2
Topological polar surface area: 110.0
XLogP: 0.9
The molecule is a CDP-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a CDP-3,6-dideoxy-alpha-D-glucose(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,5S,6R)-3,5-dihydroxy-6-methyloxan-2-yl] hydrogen phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)[C@H](O)C[C@@H]1O
SELFIES: [C][C@H1][O][C@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/t6-,7+,8-,9-,11-,12-,13-,14-/m1/s1
Topological polar surface area: 260.0
XLogP: -5.5
The molecule is an alpha-hydroxy fatty acid formed from phytanic acid by bacterial cytochrome P450; and also formed in human peroxisomal disorders. It derives from a phytanic acid.
IUPAC name: 2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)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][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)
Topological polar surface area: 57.5
XLogP: 7.6