introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a deoxypentose that is D-ribose in which the hydroxy group at position C-2 is replaced by hydrogen. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a D-ribose.
IUPAC name: (3S,4R)-3,4,5-trihydroxypentanal
SMILES: O=CC[C@H](O)[C@H](O)CO
SELFIES: [O][=C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1
Topological polar surface area: 77.8
XLogP: -2.3
The molecule is the cinnamate ester derived from cinnamic acid and benzyl alcohol. Occuring in Balsam of Peru and Tolu balsam, in Sumatra and Penang benzoin, and as the main constituent of copaiba balsam, it is used in heavy oriental perfumes, as a fixative and as a flavouring agent. It has a role as a flavouring agent, a fragrance, a fixative, an antigen and an epitope.
IUPAC name: benzyl (E)-3-phenylprop-2-enoate
SMILES: O=C(/C=C/c1ccccc1)OCc1ccccc1
SELFIES: [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
Topological polar surface area: 26.3
XLogP: 3.8
The molecule is a glycoside formed by successive (1->3) linkage of galactose, glucose, rhamnose and ribitol moieties. It has a role as a hapten. It is a glycoside and a tetrasaccharide. It derives from a ribitol.
IUPAC name: (2R,4S)-3-[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxypentane-1,2,4,5-tetrol
SMILES: C[C@@H]1O[C@@H](OC([C@H](O)CO)[C@@H](O)CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch1][P][O][C][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C23H42O19/c1-6-11(30)19(16(35)22(37-6)40-18(7(28)2-24)8(29)3-25)41-23-17(36)20(13(32)10(5-27)39-23)42-21-15(34)14(33)12(31)9(4-26)38-21/h6-36H,2-5H2,1H3/t6-,7-,8+,9+,10+,11-,12-,13+,14-,15+,16+,17+,18?,19+,20-,21+,22-,23+/m0/s1
Topological polar surface area: 318.0
XLogP: -7.3
The molecule is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as docosanoyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-docosanoylsphingosine(1-).
IUPAC name: [(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen 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)CCCCCCCCCCCCCCCCCCCCC
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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+/t39-,40+,41+,43-,44+,45-,46+/m0/s1
Topological polar surface area: 201.0
XLogP: 14.1
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a cyclic terpene ketone.
IUPAC name: (1R,4S,9R)-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-diene-12,16-dione
SMILES: CC(C)C1=C[C@@]23CC[C@H]4C(C)(C)CCC[C@]4(C(=O)O2)C3=CC1=O
SELFIES: [C][C][Branch1][C][C][C][=C][C@@][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][Branch2][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][=C][C][Ring1][#C][=C][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C20H26O3/c1-12(2)13-11-19-9-6-15-18(3,4)7-5-8-20(15,17(22)23-19)16(19)10-14(13)21/h10-12,15H,5-9H2,1-4H3/t15-,19+,20+/m0/s1
Topological polar surface area: 43.4
XLogP: 3.8
The molecule is the organic bromide salt of a 5alpha-androstane compound having 3alpha-acetoxy-, 17beta-acetoxy-, 2beta-piperidinino- and 16beta-N-methylpiperidinium substituents. It has a role as a nicotinic antagonist, a neuromuscular agent and a muscle relaxant. It is a quaternary ammonium salt and an organic bromide salt. It contains a vecuronium. It derives from a 5alpha-androstane.
IUPAC name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;bromide
SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-]
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][C][C][C@@H1][C@H1][Branch2][Ring2][C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C@H1][Branch1][N][N+1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][Ring1][=N][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C@@H1][Ring2][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1].[Br-1]
InChI: InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1
Topological polar surface area: 55.8
The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as (15Z)-tetracosenoyl (nervonoyl). It has a role as a mouse metabolite. It is a C24:1-sphinganine and a Cer(d42:1). It derives from a (15Z)-tetracosenoic acid.
IUPAC name: (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](CO)[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][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1
Topological polar surface area: 69.6
XLogP: 16.8
The molecule is an undecaprenyl diphosphate in which the eight double bonds closest to the phosphate group have Z configuration, while the next two double bonds have E configuration. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a ditrans,polycis-undecaprenyl diphosphate(3-).
IUPAC name: phosphono [(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43-
Topological polar surface area: 113.0
XLogP: 17.4
The molecule is the conjugate base of alpha-mycolic acid type-2 (III). A class of mycolic acids characterized by the presence of a proximal alkenyl group with a trans C=C double bond and a distal cis-cyclopropyl group in the meromycolic chain.
IUPAC name: (E,2R,3R)-2-ethyl-8-(2-ethylcyclopropyl)-3-hydroxy-5-methyloct-6-enoate
SMILES: CCC1CC1C/C=C/C(C)C[C@@H](O)[C@@H](CC)C(=O)[O-]
SELFIES: [C][C][C][C][C][Ring1][Ring1][C][/C][=C][/C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H28O3/c1-4-12-10-13(12)8-6-7-11(3)9-15(17)14(5-2)16(18)19/h6-7,11-15,17H,4-5,8-10H2,1-3H3,(H,18,19)/p-1/b7-6+/t11?,12?,13?,14-,15-/m1/s1
Topological polar surface area: 60.4
XLogP: 4.5
The molecule is a member of the class of chalcones that is chalcone substituted by methoxy groups at positions 2', 6' and 9 and a dimethylpyrano ring substituted across positions 3' and 4'. It has a role as a metabolite. It is a member of chalcones and an enol ether.
IUPAC name: (Z)-3-(5,7-dimethoxy-2,2-dimethylchromen-6-yl)-3-methoxy-1-phenylprop-2-en-1-one
SMILES: CO/C(=C\C(=O)c1ccccc1)c1c(OC)cc2c(c1OC)C=CC(C)(C)O2
SELFIES: [C][O][/C][=Branch1][=C][=C][\C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][Ring1][O][C][C][=C][C][=Branch1][=Branch1][=C][Ring1][Branch2][O][C][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][O]
InChI: InChI=1S/C23H24O5/c1-23(2)12-11-16-18(28-23)14-20(26-4)21(22(16)27-5)19(25-3)13-17(24)15-9-7-6-8-10-15/h6-14H,1-5H3/b19-13-
Topological polar surface area: 54.0
XLogP: 4.3
The molecule is an L-tryptophan derivative in which the hydrogen at position 2 on the indole ring is replaced by a methyl group. It has a role as a bacterial metabolite. It is a tautomer of a 2-methyl-L-tryptophan zwitterion.
IUPAC name: (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid
SMILES: Cc1[nH]c2ccccc2c1C[C@H](N)C(=O)O
SELFIES: [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H14N2O2/c1-7-9(6-10(13)12(15)16)8-4-2-3-5-11(8)14-7/h2-5,10,14H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
Topological polar surface area: 79.1
XLogP: -0.7
The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as heptadecanoyl. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 17:0. It derives from a heptadecanoic acid. It is a tautomer of a 1-heptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] heptadecanoate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27)/t21-/m1/s1
Topological polar surface area: 128.0
XLogP: 2.9
The molecule is a sulfinamide derivative of coenzyme A; major species at pH 7.3. It derives from a coenzyme A(4-) and an organophosphate oxoanion.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfinamoylethylamino)propyl]amino]butoxy]-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-])=NCCS(N)=O
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][Branch1][C][N][=O]
InChI: InChI=1S/C21H37N8O17P3S/c1-21(2,16(32)19(33)25-4-3-12(30)24-5-6-50(23)41)8-43-49(39,40)46-48(37,38)42-7-11-15(45-47(34,35)36)14(31)20(44-11)29-10-28-13-17(22)26-9-27-18(13)29/h9-11,14-16,20,31-32H,3-8,23H2,1-2H3,(H,24,30)(H,25,33)(H,37,38)(H,39,40)(H2,22,26,27)(H2,34,35,36)/p-4/t11-,14-,15-,16+,20-,50?/m1/s1
Topological polar surface area: 420.0
XLogP: -7.5
The molecule is a dibenzazecine alkaloid that is protopine bearing a hydroxy substituent at the 6-position. It is a dibenzazecine alkaloid, a tertiary amino compound and a hemiaminal. It derives from a protopine.
IUPAC name: 14-hydroxy-15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one
SMILES: CN1Cc2c(ccc3c2OCO3)CC(=O)c2cc3c(cc2CC1O)OCO3
SELFIES: [C][N][C][C][=C][Branch1][N][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][O][O][C][O][Ring1][#Branch2]
InChI: InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3
Topological polar surface area: 77.5
XLogP: 2.3
The molecule is a tetrasaccharide derivative that is beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl in which the reducing end hydroxy hydrogen has been replaced by a benzyl group. It is a tetrasaccharide derivative, a carbohydrate acid derivative and a glycoside.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OCc5ccccc5)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][=Branch1][Ring2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring2][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][C][O][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring1][#C][O][C@@H1][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring2][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#C][O]
InChI: InChI=1S/C30H44O21/c31-6-11-15(34)23(21(40)29(46-11)48-13-9-45-27(19(38)14(13)33)44-8-10-4-2-1-3-5-10)50-30-22(41)24(16(35)12(7-32)47-30)49-28-20(39)17(36)18(37)25(51-28)26(42)43/h1-5,11-25,27-41H,6-9H2,(H,42,43)/t11-,12-,13-,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+,24+,25+,27-,28-,29+,30+/m1/s1
Topological polar surface area: 334.0
XLogP: -5.0
The molecule is an L-cysteine derivative obtained by formal condensation of the carboxy group of anthranilic acid with the side-chain thiol group of L-cysteine. It is a L-cysteine derivative, a thioester and a non-proteinogenic L-alpha-amino acid. It derives from an anthranilic acid.
IUPAC name: (2R)-2-amino-3-(2-aminobenzoyl)sulfanylpropanoic acid
SMILES: Nc1ccccc1C(=O)SC[C@H](N)C(=O)O
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H12N2O3S/c11-7-4-2-1-3-6(7)10(15)16-5-8(12)9(13)14/h1-4,8H,5,11-12H2,(H,13,14)/t8-/m0/s1
Topological polar surface area: 132.0
XLogP: -1.4
The molecule is a cyclic carotene obtained by dimerisation of all-trans-retinol. A strongly-coloured red-orange pigment abundant in plants and fruit and the most active and important provitamin A carotenoid. It has a role as a biological pigment, a provitamin A, a plant metabolite, a human metabolite, a mouse metabolite, a cofactor and an antioxidant. It is a cyclic carotene and a carotenoid beta-end group.
IUPAC name: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring2][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][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][Ring1][#Branch1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
Topological polar surface area: 0.0
XLogP: 13.5
The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 12-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 12-PAHSA(1-).
IUPAC name: 12-hexadecanoyloxyoctadecanoic acid
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6-4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
Topological polar surface area: 63.6
XLogP: 14.2
The molecule is a dTDP-D-fucose(2-) in which the anomeric centre of the fucose fragment has alpha-configuration. It is a conjugate base of a dTDP-alpha-D-fucose.
IUPAC name: [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] 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@H](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@H1][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/C16H26N2O15P2/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/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1
Topological polar surface area: 257.0
XLogP: -5.2
The molecule is a pyrazolopyrimidine that is 4,5,6,7-tetrahydro-H-pyrazolo[3,4-d]pyrimidine substituted by oxo groups at positions 4 and 6. It has a role as an EC 1.17.3.2 (xanthine oxidase) inhibitor and a drug metabolite.
IUPAC name: 1,7-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione
SMILES: O=c1nc2[nH][nH]cc-2c(O)n1
SELFIES: [O][=C][N][=C][NH1][NH1][C][=C][Ring1][Branch1][C][Branch1][C][O][=N][Ring1][#Branch2]
InChI: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
Topological polar surface area: 86.9
XLogP: -0.9
The molecule is an alpha,omega-dicarboxylic acid that is decanedioic (sebacic) acid carrying a hydroxy substituent at position 3. It has a role as a human urinary metabolite. It is an alpha,omega-dicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a sebacic acid. It is a conjugate acid of a 3-hydroxysebacate and a 3-hydroxysebacate(2-).
IUPAC name: 3-hydroxydecanedioic acid
SMILES: O=C(O)CCCCCCC(O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)
Topological polar surface area: 94.8
XLogP: 0.8
The molecule is a cardiolipin derivative in which all four of the phosphatidyl acyl groups are specified as myristoyl (tetradecanoyl). It is a cardiolipin and a tetradecanoate ester.
IUPAC name: [(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][=Branch1][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C65H126O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-62(67)75-55-60(81-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)57-79-83(71,72)77-53-59(66)54-78-84(73,74)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h59-61,66H,5-58H2,1-4H3,(H,71,72)(H,73,74)/t60-,61-/m1/s1
Topological polar surface area: 237.0
XLogP: 21.8
The molecule is a retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 18. It has a role as a human xenobiotic metabolite. It is a retinoid and a hydroxy monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-18-hydroxyretinoate.
IUPAC name: (2E,4E,6E,8E)-9-[2-(hydroxymethyl)-6,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
SMILES: CC(/C=C/C1=C(CO)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)O
SELFIES: [C][C][Branch2][Ring1][Ring1][/C][=C][/C][=C][Branch1][Ring1][C][O][C][C][C][C][Ring1][Branch2][Branch1][C][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(14-21)9-6-12-20(18,3)4/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+
Topological polar surface area: 57.5
XLogP: 5.0
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methyldodecanoic acid. It is a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 3-methyldodecanoyl-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] 3-methyldodecanethioate
SMILES: CCCCCCCCCC(C)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][Branch1][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/C34H60N7O17P3S/c1-5-6-7-8-9-10-11-12-22(2)17-25(43)62-16-15-36-24(42)13-14-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t22?,23-,27-,28-,29+,33-/m1/s1
Topological polar surface area: 389.0
XLogP: 0.0