introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an alkyldiacylglycerol compound with stearoyl (octadecanoyl) groups at the 1- and 3-positions and an n-decyl group at the 2-position. It derives from a glycerol.
IUPAC name: (2-decoxy-3-octadecanoyloxypropyl) octadecanoate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC
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][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C49H96O5/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-48(50)53-45-47(52-44-41-38-35-18-15-12-9-6-3)46-54-49(51)43-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3
Topological polar surface area: 61.8
XLogP: 21.2
The molecule is a triol comprising heptane substituted with hydroxy groups at C-1, -2 and -3. It derives from a hydride of a heptane.
IUPAC name: heptane-1,2,3-triol
SMILES: CCCCC(O)C(O)CO
SELFIES: [C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][O]
InChI: InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3
Topological polar surface area: 60.7
XLogP: 0.1
The molecule is a branched mannopentaose comprised of a linear tetrasaccharide unit of D-mannose residues linked sequentially alpha(1->2), alpha(1->6) and alpha(1->6), to the residue at the reducing end is also linked alpha(1->2) a fifth D-mannose residue.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][#Branch1][Ring2][O][C@@H1][C@@H1][Branch2][Branch1][#C][O][C][C@H1][O][C@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C][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][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H52O26/c31-1-6-11(34)16(39)22(45)28(51-6)55-24-19(42)15(38)9(50-26(24)47)4-48-27-21(44)18(41)14(37)10(54-27)5-49-30-25(20(43)13(36)8(3-33)53-30)56-29-23(46)17(40)12(35)7(2-32)52-29/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26?,27+,28-,29-,30+/m1/s1
Topological polar surface area: 427.0
XLogP: -10.1
The molecule is a steroid ester that is pregn-4-en-21-yl acetate substituted by oxo group at positions 3 and 20, a methyl group at position 6 and hydroxy groups at positions 11 and 17 respectively. It is a 3-oxo-Delta(4) steroid, a steroid ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
IUPAC name: [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C24H34O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h10,13,16-17,19,21,27,29H,5-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1
Topological polar surface area: 101.0
XLogP: 2.5
The molecule is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4-dimethoxybenzoic acid.
IUPAC name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate
SMILES: COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][N][Ring1][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][#Branch2][=C][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch2][=Branch2][Branch2][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C][C][C@][Ring2][Ring2][Branch2][Branch1][C][C][C@H1][Ring2][Ring2][=N][C][C][C@][Ring2][Ring2][P][Branch1][C][C][C@@][Ring2][Branch1][Branch1][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][O][C][C@@H1][Ring2][=Branch1][#Branch2][O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][Ring1][O][C][=C][Ring2][#Branch1][=N][O][C]
InChI: InChI=1S/C66H100O31/c1-27(2)9-13-36(70)28(3)66(83)44(94-63-57(89-29(4)69)54(38(72)25-87-63)96-62-56(45(73)37(71)24-86-62)95-58(82)30-10-14-39(84-7)40(19-30)85-8)21-35-33-12-11-31-20-32(15-17-64(31,5)34(33)16-18-65(35,66)6)90-60-51(79)49(77)47(75)43(93-60)26-88-59-53(81)50(78)55(42(23-68)92-59)97-61-52(80)48(76)46(74)41(22-67)91-61/h10-11,14,19,27-28,32-35,37-38,41-57,59-63,67-68,71-81,83H,9,12-13,15-18,20-26H2,1-8H3/t28-,32-,33+,34-,35-,37+,38-,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54-,55+,56+,57+,59+,60+,61-,62-,63-,64-,65-,66+/m0/s1
Topological polar surface area: 464.0
XLogP: -1.6
The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positioms 5, 2' and 5' and methoxy groups at positions 3, 7 and 4' respectively. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a flavone.
IUPAC name: 2-(2,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one
SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3cc(O)c(OC)cc3O)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Branch1][P][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C18H16O8/c1-23-8-4-12(21)15-14(5-8)26-17(18(25-3)16(15)22)9-6-11(20)13(24-2)7-10(9)19/h4-7,19-21H,1-3H3
Topological polar surface area: 115.0
XLogP: 2.2
The molecule is a benzoate ester that is the methyl ester of 2-{[(4,6-dimethylpyrimidin-2-yl)carbamoyl]sulfamoyl}benzoic acid. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a member of pyrimidines, a benzoate ester and a N-sulfonylurea.
IUPAC name: methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
SMILES: COC(=O)c1ccccc1S(=O)(=O)NC(O)=Nc1nc(C)cc(C)n1
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][O][=N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2]
InChI: InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
Topological polar surface area: 136.0
XLogP: 1.9
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a prostaglandins B and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin B1.
IUPAC name: 7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoate
SMILES: CCCCC[C@H](O)/C=C/C1=C(CCCCCCC(=O)[O-])C(=O)CC1
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][C][Ring1][#C]
InChI: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-/m0/s1
Topological polar surface area: 77.4
XLogP: 4.6
The molecule is a class of N-hydroxy-alpha-amino-acids consisting of homologues of N-hydroxymethionine where there is a minimum of four methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-alpha-amino-acid and a methyl sulfide. It is a conjugate acid of a N-hydroxy-L-polyhomomethioninate.
IUPAC name: (2S)-2-(hydroxyamino)-5-methylsulfanylpentanoic acid
SMILES: CSCCC[C@H](NO)C(=O)O
SELFIES: [C][S][C][C][C][C@H1][Branch1][Ring1][N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO3S/c1-11-4-2-3-5(7-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
Topological polar surface area: 94.9
XLogP: -2.0
The molecule is a spermidine alkaloid with formula C25H29N3O7S that is biosynthesised by Arabidopsis thaliana. It has a role as a plant metabolite. It is an aryl sulfate, an azamacrocycle, a cyclic ether, an aromatic ether, a secondary amino compound, an enamide, a spermidine alkaloid and a secondary carboxamide. It derives from a 4-coumaric acid.
IUPAC name: [(8E,22E)-10,21-dioxo-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaen-4-yl] hydrogen sulfate
SMILES: O=S(=O)(O)Oc1ccc2cc1Oc1ccc(cc1)/C=C/C(O)=NCCCNCCCCN=C(O)/C=C/2
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][/C][=C][/C][Branch1][C][O][=N][C][C][C][N][C][C][C][C][N][=C][Branch1][C][O][/C][=C][-/Ring2][Ring1][N]
InChI: InChI=1S/C25H29N3O7S/c29-24-12-7-19-4-9-21(10-5-19)34-23-18-20(6-11-22(23)35-36(31,32)33)8-13-25(30)27-16-2-1-14-26-15-3-17-28-24/h4-13,18,26H,1-3,14-17H2,(H,27,30)(H,28,29)(H,31,32,33)/b12-7+,13-8+
Topological polar surface area: 151.0
XLogP: 0.2
The molecule is a ribose monophosphate that is D-ribofuranose 5-phosphate in which the anomeric OH group is replaced by a 4-hydroxy phenyl group (the beta-D-anomer). It has a role as a bacterial metabolite. It is a C-glycosyl compound and a ribose monophosphate. It is a conjugate acid of a 4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-).
IUPAC name: [(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@H](c2ccc(O)cc2)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/t8-,9-,10-,11+/m1/s1
Topological polar surface area: 137.0
XLogP: -1.9
The molecule is an alkyne that is decane carrying a triple bond at position 1. It has a role as a metabolite. It is an alkyne and a terminal acetylenic compound.
IUPAC name: dec-1-yne
SMILES: C#CCCCCCCCC
SELFIES: [C][#C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h1H,4-10H2,2H3
Topological polar surface area: 0.0
XLogP: 4.6
The molecule is a macrolide antibiotic that is the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexoside of 10-deoxymethynolide. It has a role as a metabolite. It is a glycoside, a macrolide antibiotic and a monosaccharide derivative. It derives from a 10-deoxymethynolide. It is a conjugate base of a 10-deoxymethymycin(1+).
IUPAC name: (3R,4S,5S,7R,9E,11R,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C@H1][Ring2][Ring1][=N][C]
InChI: InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1
Topological polar surface area: 85.3
XLogP: 3.9
The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxotridecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.
IUPAC name: 4-hydroxy-6-(2-oxotridecyl)pyran-2-one
SMILES: CCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)12-17-13-16(20)14-18(21)22-17/h13-14,20H,2-12H2,1H3
Topological polar surface area: 63.6
XLogP: 4.9
The molecule is a glycerophosphoethanolamine obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine. It is a conjugate acid of a N-hexadecanoyl-1-[(1Z)-octadecenoyl]-2-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
IUPAC name: [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN=C(O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C57H110NO8P/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-51-63-53-55(66-57(60)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)54-65-67(61,62)64-52-50-58-56(59)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h26,28,47,51,55H,4-25,27,29-46,48-50,52-54H2,1-3H3,(H,58,59)(H,61,62)/b28-26-,51-47-/t55-/m1/s1
Topological polar surface area: 120.0
XLogP: 21.9
The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 5'. It derives from a flavone.
IUPAC name: 2-(3,5-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
SMILES: COc1cc(OC)cc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c1
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][=C][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O]
InChI: InChI=1S/C21H22O8/c1-23-12-7-11(8-13(9-12)24-2)15-10-14(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-15/h7-10H,1-6H3
Topological polar surface area: 81.7
XLogP: 3.0
The molecule is a dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a Brassica napus metabolite and a fungal xenobiotic metabolite. It is a dihydroxyflavanone, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a flavanone.
IUPAC name: 7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES: O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21
SELFIES: [O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2
Topological polar surface area: 66.8
XLogP: 2.2
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-15-hydroxypentadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-15-hydroxypentadec-2-enoic acid. It is a conjugate acid of an oscr#25(1-).
IUPAC name: (E)-15-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadec-2-enoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C21H38O6/c1-17-18(22)16-19(23)21(27-17)26-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20(24)25/h12,14,17-19,21-23H,2-11,13,15-16H2,1H3,(H,24,25)/b14-12+/t17-,18+,19+,21+/m0/s1
Topological polar surface area: 96.2
XLogP: 4.8
The molecule is a branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3. It has a role as a human metabolite, a bacterial metabolite and a mammalian metabolite. It is an alkane and a volatile organic compound.
IUPAC name: 2,3,3-trimethylpentane
SMILES: CCC(C)(C)C(C)C
SELFIES: [C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3
Topological polar surface area: 0.0
XLogP: 3.8
The molecule is an adenosine 3'-phosphate with a monophosphate group at the 3'-position. It has a role as a mouse metabolite, a human metabolite and an Escherichia coli metabolite. It is an adenosine 3'-phosphate and a purine ribonucleoside 3'-monophosphate. It is a conjugate acid of a 3'-AMP(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
SELFIES: [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][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Topological polar surface area: 186.0
XLogP: -2.7
The molecule is a member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobutyl group at position 1 and by methyl groups at positions 2 and 6. It has a role as a human urinary metabolite and a flavouring agent. It is a cyclohexadiene and a methyl ketone.
IUPAC name: 4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-2-one
SMILES: CC(=O)CCC1=C(C)C=CCC1(C)C
SELFIES: [C][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][C][=C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-6H,7-9H2,1-4H3
Topological polar surface area: 17.1
XLogP: 2.4
The molecule is an amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3. It is a tautomer of a N,N-dimethylglycine.
IUPAC name: 2-(dimethylazaniumyl)acetate
SMILES: CN(C)CC(=O)O
SELFIES: [C][N][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
Topological polar surface area: 44.6
XLogP: -2.3
The molecule is an N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide that is the (S)-enantiomer of ranolazine (the racemate is a drug used for treatment of chronic angina). It is an enantiomer of a (R)-ranolazine.
IUPAC name: N-(2,6-dimethylphenyl)-2-[4-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
SMILES: COc1ccccc1OC[C@@H](O)CN1CCN(CC(O)=Nc2c(C)cccc2C)CC1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)/t20-/m0/s1
Topological polar surface area: 74.3
XLogP: 2.7
The molecule is a L-proline derivative that is L-proline substituted at position 5 by a carboxymethyl group. It has a role as a metabolite. It is a dicarboxylic acid and a L-proline derivative. It is a conjugate acid of a (5S)-5-(carboxymethyl)-L-proline(1-).
IUPAC name: (2S,5S)-5-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILES: O=C(O)C[C@@H]1CC[C@@H](C(=O)O)N1
SELFIES: [O][=C][Branch1][C][O][C][C@@H1][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][Branch2]
InChI: InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/t4-,5-/m0/s1
Topological polar surface area: 86.6
XLogP: -2.8
The molecule is an ammonium ion that results from the protonation of the amine nitrogen of acebutolol. It is a conjugate acid of an acebutolol.
IUPAC name: [3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
SMILES: CCCC(O)=Nc1ccc(OCC(O)C[NH2+]C(C)C)c(C(C)=O)c1
SELFIES: [C][C][C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1
Topological polar surface area: 92.2
XLogP: 1.7
The molecule is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one substituted by hydroxy groups at positions 1, 6 and 10, a methyl group at position 8, a prenyl group at position 4 and a prenyloxy group at position 7. Isolated from Aspergillus, it exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a dibenzooxepine, a cyclic ketone, a polyphenol and a lactol.
IUPAC name: 1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one
SMILES: CC(C)=CCOc1c(C)cc(O)c2c1C(O)Oc1c(CC=C(C)C)ccc(O)c1C2=O
SELFIES: [C][C][Branch1][C][C][=C][C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Branch1][C][O][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][C][Branch1][C][O][=C][Ring1][N][C][Ring2][Ring1][C][=O]
InChI: InChI=1S/C25H28O6/c1-13(2)6-7-16-8-9-17(26)20-22(28)19-18(27)12-15(5)23(30-11-10-14(3)4)21(19)25(29)31-24(16)20/h6,8-10,12,25-27,29H,7,11H2,1-5H3
Topological polar surface area: 96.2
XLogP: 5.9
The molecule is an organic chloride salt having 3-amino-7-(dimethylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining. It has a role as a histological dye and a fluorochrome. It contains a 3-amino-7-(dimethylamino)phenothiazin-5-ium.
IUPAC name: (7-aminophenothiazin-3-ylidene)-dimethylazanium;chloride
SMILES: CN(C)c1ccc2nc3ccc(=N)cc-3sc2c1.Cl
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][=Branch1][C][=N][C][=C][Ring1][#Branch1][S][C][Ring1][O][=C][Ring1][#C].[Cl]
InChI: InChI=1S/C14H13N3S.ClH/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12;/h3-8,15H,1-2H3;1H
Topological polar surface area: 66.7