introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an oxoalkyl phosphate, an aliphatic sulfide and an alpha-diketone. It is a conjugate acid of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-). It is a tautomer of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate.
IUPAC name: (5-methylsulfanyl-2,3-dioxopentyl) dihydrogen phosphate
SMILES: CSCCC(=O)C(=O)COP(=O)(O)O
SELFIES: [C][S][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)
Topological polar surface area: 126.0
XLogP: -1.6
The molecule is a 9-HOTrE consisting of (10E,12Z,15Z)-octadecatrienoic acid in which the 9-hydroxy group has S-configuration. It has a role as a plant metabolite.
IUPAC name: (9S,10E,12Z,15Z)-9-hydroxyoctadeca-10,12,15-trienoic acid
SMILES: CC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+/t17-/m1/s1
Topological polar surface area: 57.5
XLogP: 4.7
The molecule is a lignan that is 3,4-dimethyloxolane substituted by a 2-methoxyphenol group at position 5 and a 2,6-dimethoxyphenol group at 2. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a member of phenols and a member of oxolanes.
IUPAC name: 4-[(2R,3R,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
SMILES: COc1cc([C@H]2O[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H](C)[C@@H]2C)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C@H1][Branch1][C][C][C@@H1][Ring1][P][C][=C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12+,20-,21+/m0/s1
Topological polar surface area: 77.4
XLogP: 3.7
The molecule is a pentacyclic triterpenoid that is 30-norlupan-28-oic acid substituted by a 3beta-hydroxy and an oxo group at position 20. It is isolated from the leaves of Syzygium claviflorum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a hydroxy monocarboxylic acid, a methyl ketone and a pentacyclic triterpenoid.
IUPAC name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILES: CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
SELFIES: [C][C][=Branch1][C][=O][C@@H1][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C@H1][Branch2][Ring1][P][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring1][C][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][O]
InChI: InChI=1S/C29H46O4/c1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h18-23,31H,7-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,26-,27+,28+,29-/m0/s1
Topological polar surface area: 74.6
XLogP: 6.2
The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of phytanic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a branched-chain saturated fatty acid anion, a long-chain fatty acid anion and a 3-methyl fatty acid anion. It derives from a hexadecanoic acid and a hexadecanoate. It is a conjugate base of a phytanic acid.
IUPAC name: 3,7,11,15-tetramethylhexadecanoate
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=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][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1
Topological polar surface area: 40.1
XLogP: 9.0
The molecule is the conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an 11-O-demethyl-17-O-deacetylvindoline.
IUPAC name: methyl (1S,9R,10S,11R,12R,19R)-12-ethyl-5,10,11-trihydroxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(O)cc5[NH+](C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@@][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][NH1+1][Branch1][C][C][C@H1][Ring1][O][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][=Branch2][O][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1
Topological polar surface area: 94.7
XLogP: 2.0
The molecule is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 8. It has a role as a plant metabolite.
IUPAC name: 5,8-dihydroxy-2-phenylchromen-4-one
SMILES: O=c1cc(-c2ccccc2)oc2c(O)ccc(O)c12
SELFIES: [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring2][Ring1][C][Ring1][Branch2]
InChI: InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H
Topological polar surface area: 66.8
XLogP: 2.1
The molecule is a trihydroxyflavone that is the 6'''-O-feruloyl derivative of isovitexin 2''-O-arabinoside. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from a ferulic acid and an isovitexin.
IUPAC name: [(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][C][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Branch1][#Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][C][=C][Branch1][C][O][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O][=C][C][=C][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-3+/t24-,25-,29-,30+,32+,33+,34-,35+,36-,37+/m1/s1
Topological polar surface area: 292.0
XLogP: 0.3
The molecule is this is compound 8 in pmid:31045362 It is a member of phenols, a naphtho-gamma-pyrone, a cyclic hemiketal and a heptaketide.
IUPAC name: methyl 2-(9,10-dihydroxy-7-methoxy-1-oxobenzo[g]isochromen-3-yl)acetate
SMILES: COC(=O)Cc1cc2cc3cc(OC)cc(O)c3c(O)c2c(=O)o1
SELFIES: [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch1][C][O][=C][Ring1][=C][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H14O7/c1-22-10-4-8-3-9-5-11(7-13(19)23-2)24-17(21)15(9)16(20)14(8)12(18)6-10/h3-6,18,20H,7H2,1-2H3
Topological polar surface area: 102.0
XLogP: 2.8
The molecule is an acetate ester obtained by the formal condensation of the carboy group of (acetyloxy)acetic acid with 2-methylbutanol. It has a role as a metabolite.
IUPAC name: 2-methylbutyl 2-acetyloxyacetate
SMILES: CCC(C)COC(=O)COC(C)=O
SELFIES: [C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C9H16O4/c1-4-7(2)5-13-9(11)6-12-8(3)10/h7H,4-6H2,1-3H3
Topological polar surface area: 52.6
XLogP: 1.7
The molecule is a cyclic ketal that is the 16alpha,17alpha-acetonide derivative of algestone. It has a role as an anti-inflammatory drug. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It derives from an algestone.
IUPAC name: (1R,2S,4R,8S,9S,12S,13R)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILES: CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Branch2][C]
InChI: InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3/t17-,18+,19+,20-,22+,23+,24-/m1/s1
Topological polar surface area: 52.6
XLogP: 3.5
The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-fenticonazole and nitric acid. It contains a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole nitrate.
IUPAC name: 1-[(2R)-2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;nitric acid
SMILES: Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1.O=[N+]([O-])O
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][P][C@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][=N].[O][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)/t24-;/m0./s1
Topological polar surface area: 118.0
The molecule is a dipeptide that is beta-alanyl-L-lysine in which the amino group at position 6 of the lysine has been acylated by formal condensation with (7-amino-4-methylcoumarin-3-yl)acetic acid. Being fluorescent, it can be used as a reporter molecule for studying the oligopeptide transport system in brain cell cultures. It has a role as a fluorescent probe. It is a dipeptide and a member of 7-aminocoumarins.
IUPAC name: (2S)-6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(3-aminopropanoylamino)hexanoic acid
SMILES: Cc1c(CC(O)=NCCCC[C@H](N=C(O)CCN)C(=O)O)c(=O)oc2cc(N)ccc12
SELFIES: [C][C][=C][Branch2][Ring1][O][C][C][Branch1][C][O][=N][C][C][C][C][C@H1][Branch1][=Branch2][N][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring2][Ring1][=C][Ring1][#Branch1]
InChI: InChI=1S/C21H28N4O6/c1-12-14-6-5-13(23)10-17(14)31-21(30)15(12)11-19(27)24-9-3-2-4-16(20(28)29)25-18(26)7-8-22/h5-6,10,16H,2-4,7-9,11,22-23H2,1H3,(H,24,27)(H,25,26)(H,28,29)/t16-/m0/s1
Topological polar surface area: 174.0
XLogP: -2.9
The molecule is a member of the class of chalcones that is 3',5'-dimethylchalcone substituted by hydroxy groups at positions 2, 2' and 4' and a methoxy group at position 6'. Isolated from Psorothamnus polydenius, it exhibits antiparasitic activity. It has a role as a metabolite, an antileishmanial agent and a trypanocidal drug. It is a member of chalcones, a polyphenol and a monomethoxybenzene.
IUPAC name: (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
SMILES: COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccccc1O
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-9,19,21-22H,1-3H3/b9-8+
Topological polar surface area: 87.0
XLogP: 3.9
The molecule is the O-feruloyl derivative of 16-hydroxyhexadecanoic acid. It derives from a ferulic acid. It is a conjugate acid of a 16-feruloyloxypalmitate.
IUPAC name: 16-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyhexadecanoic acid
SMILES: COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][N][/C][=C][/C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/b19-17+
Topological polar surface area: 93.1
XLogP: 7.8
The molecule is the hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. It has a role as an antineoplastic agent, a photosensitizing agent, a prodrug and a dermatologic drug. It contains a methyl 5-aminolevulinate.
IUPAC name: (5-methoxy-2,5-dioxopentyl)azanium;chloride
SMILES: COC(=O)CCC(=O)CN.Cl
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][N].[Cl]
InChI: InChI=1S/C6H11NO3.ClH/c1-10-6(9)3-2-5(8)4-7;/h2-4,7H2,1H3;1H
Topological polar surface area: 71.0
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-3-oxolinoleic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z)-3-oxolinoleoyl-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] (9Z,12Z)-3-oxooctadeca-9,12-dienethioate
SMILES: CCCCC/C=C\C/C=C\CCCCCC(=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][=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/C39H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-26,28,32-34,38,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 406.0
XLogP: -0.1
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-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] (18Z,21Z,24Z,27Z,30Z)-hexatriaconta-18,21,24,27,30-pentaenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=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][C][C][C][C][C][C][C][C][C][C][C][C][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/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,20-21,44-46,50-52,56,67-68H,4-7,10,13,16,19,22-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/b9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1
Topological polar surface area: 389.0
XLogP: 8.8
The molecule is a 3beta-hydroxy-Delta(5)-steroid that is desmosterol in which the double bond at position 24-25 has been oxidised to the corresponding epoxide (the 24S diastereoisomer). It is an oxysterol agonist of the liver X receptor. It has a role as a liver X receptor agonist. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid and an epoxy steroid. It derives from a desmosterol.
IUPAC name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][N][C][C][C@@H1][O][C][Ring1][Ring1][Branch1][C][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
Topological polar surface area: 32.8
XLogP: 6.6
The molecule is the conjugate base of 3'-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3'-O-methyltricetin.
IUPAC name: 4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate
SMILES: COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(O)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][O][Ring1][=N][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3/p-1
Topological polar surface area: 119.0
XLogP: 2.0
The molecule is a member of cyclopropanes and a terminal acetylenic compound. It has a role as a pyrethroid ester insecticide and an agrochemical. It derives from a chrysanthemic acid.
IUPAC name: (2-methyl-4-oxo-3-prop-2-ynylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILES: C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
SELFIES: [C][#C][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3
Topological polar surface area: 43.4
XLogP: 4.3
The molecule is an organobromine compound comprising 2'-deoxyguanosine having a bromo substituent at position 8 of the guanine ring system. It is an organobromine compound and a member of guanosines.
IUPAC name: 2-amino-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILES: N=c1nc(O)c2nc(Br)n([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][Branch1][C][Br][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Ring1][=C][NH1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C10H12BrN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4+,5+/m0/s1
Topological polar surface area: 135.0
XLogP: -0.7
The molecule is an aryl phosphate resulting from the formal condensation of phosphonic acid with 1 mol eq. each of phenol and 4-nitrophenol. It has a role as a chromogenic compound. It derives from a phenol and a 4-nitrophenol.
IUPAC name: (4-nitrophenoxy)-oxo-phenoxyphosphanium
SMILES: O=[N+]([O-])c1ccc(O[P+](=O)Oc2ccccc2)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#C][O][P+1][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C12H9NO5P/c14-13(15)10-6-8-12(9-7-10)18-19(16)17-11-4-2-1-3-5-11/h1-9H/q+1
Topological polar surface area: 81.4
XLogP: 3.5
The molecule is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is eicosanoyl. It has a role as a mouse metabolite. It is a beta-D-glucosyl-(1<->1')-N-acylsphinganine and a secondary carboxamide. It derives from an icosanoic acid.
IUPAC name: N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]icosanamide
SMILES: CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
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][Branch2][Ring1][=Branch1][C][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][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H87NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37-39,41-44,46-47,49-51H,3-36H2,1-2H3,(H,45,48)/t37-,38+,39+,41+,42-,43+,44+/m0/s1
Topological polar surface area: 149.0
XLogP: 14.0
The molecule is an aminobenzoic acid that is benzoic acid substituted at C-2 by an amine group and at C-3 by a hydroxy group. It is an intermediate in the metabolism of the amino acid tryptophan. It has a role as a human metabolite and a mouse metabolite. It is an aminobenzoic acid and a monohydroxybenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-hydroxyanthranilate. It is a tautomer of a 2,3-dihydro-3-oxoanthranilic acid.
IUPAC name: 2-amino-3-hydroxybenzoic acid
SMILES: Nc1c(O)cccc1C(=O)O
SELFIES: [N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
Topological polar surface area: 83.6
XLogP: 0.9
The molecule is a monovalent inorganic anion obtained by deprotonation of perchloric acid. It is a monovalent inorganic anion and a chlorine oxoanion. It is a conjugate base of a perchloric acid.
IUPAC name: perchlorate
SMILES: [O-][Cl+3]([O-])([O-])[O-]
SELFIES: [O-1][Cl+3][Branch1][C][O-1][Branch1][C][O-1][O-1]
InChI: InChI=1S/ClHO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1
Topological polar surface area: 74.3
XLogP: 2.2
The molecule is a 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of alpha-methylstyrene (AMS), a volatile hydrocarbon. It has a role as a human xenobiotic metabolite. It derives from a phenylacetic acid.
IUPAC name: 2-phenylpropanoic acid
SMILES: CC(C(=O)O)c1ccccc1
SELFIES: [C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
Topological polar surface area: 37.3
XLogP: 1.9