introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a fatty acid methyl ester of lauric acid. It has a role as a metabolite. It is a fatty acid methyl ester and a dodecanoate ester.
IUPAC name: methyl dodecanoate
SMILES: CCCCCCCCCCCC(=O)OC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3
Topological polar surface area: 26.3
XLogP: 5.8
The molecule is a HETE that is arachidonic acid carrying a hydroxy substituent at position 7. It has a role as a rat metabolite. It is a HETE and a secondary allylic alcohol. It derives from an arachidonic acid. It is a conjugate acid of a 7-HETE(1-).
IUPAC name: (5Z,8Z,11Z,14Z)-7-hydroxyicosa-5,8,11,14-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C(O)/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][Branch1][C][O][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/b7-6-,10-9-,16-13-,17-14-
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
IUPAC name: (4S)-4-[[2-[[(2S,5R)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-cyclopropylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(3-methylphenyl)propanoyl]amino]-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[2-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-4-carboxy-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: Cc1cccc(C[C@H](N=C(O)CN=C(O)[C@H](C)N=C(O)[C@H](CC2CC2)N=C(O)CN)C(O)=N[C@@H](CC[C@H](CN)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=NCC(=O)N2CCC[C@H]2C(O)=N[C@@H](CCCCN)C(O)=NCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(=O)O)[C@@H](C)O)c1
SELFIES: [C][C][=C][C][=C][C][Branch2][=N][#Branch1][C][C@H1][Branch2][Ring2][Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][=C][Branch1][C][O][C][N][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][N][C][C][C@H1][Branch1][Ring1][C][N][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][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][=C][Ring2][=Branch2][Ring2]
InChI: InChI=1S/C71H112N18O28/c1-34-8-6-9-38(24-34)26-46(84-53(96)29-76-61(105)35(2)80-67(111)45(25-37-12-13-37)83-50(93)28-74)68(112)86-41(15-14-39(27-73)116-71-60(104)59(103)58(102)48(33-90)117-71)63(107)78-31-51(94)81-43(17-20-55(98)99)65(109)85-42(16-19-49(75)92)64(108)79-32-54(97)89-23-7-11-47(89)69(113)87-40(10-4-5-22-72)62(106)77-30-52(95)82-44(18-21-56(100)101)66(110)88-57(36(3)91)70(114)115/h6,8-9,24,35-37,39-48,57-60,71,90-91,102-104H,4-5,7,10-23,25-33,72-74H2,1-3H3,(H2,75,92)(H,76,105)(H,77,106)(H,78,107)(H,79,108)(H,80,111)(H,81,94)(H,82,95)(H,83,93)(H,84,96)(H,85,109)(H,86,112)(H,87,113)(H,88,110)(H,98,99)(H,100,101)(H,114,115)/t35-,36+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48+,57-,58-,59-,60+,71+/m0/s1
Topological polar surface area: 751.0
XLogP: -15.6
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and a very long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z)-3-oxotetracosatetraenoyl-CoA.
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-[(12Z,15Z,18Z,21Z)-3-oxotetracosa-12,15,18,21-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=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][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C45H72N7O18P3S/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/h5-6,8-9,11-12,14-15,31-32,34,38-40,44,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 417.0
XLogP: 1.5
The molecule is a nucleotide conjugate consisting of CDP joined at the 1-position of 2,3-bis-O-(geranylgeranyl)-sn-glycerol via a diphosphate linkage. It derives from a CDP and a 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is a conjugate acid of a CDP-2,3-bis-O-(geranylgeranyl)-sn-glycerol(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
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][O][C][C@@H1][Branch2][Ring2][=N][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][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][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]
InChI: InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1
Topological polar surface area: 229.0
XLogP: 9.9
The molecule is a steroid acid that is 9beta,19-cyclo-5alpha-ergost-24(28)-ene-4alpha-carboxylic acid which is substituted by hydroxy groups at the 3beta, 8alpha, and 11alpha positions, by a methyl group at the 4beta position, and by oxo groups at positions 1 and 6. It is a cholesterol and ergosterol synthesis inhibitor isolated from the fungus Sporormiella minima that specifically targets the enzyme, sterol-4-alpha-carboxylate-3-dehydrogenase, encoded by ERG26 in budding yeast, and NSDHL in humans. It has a role as an EC 1.1.1.170 [3beta-hydroxysteroid-4alpha-carboxylate 3-dehydrogenase (decarboxylating)] inhibitor, a fungal metabolite, an antifungal agent and an ergosterol biosynthesis inhibitor. It is a 3beta-hydroxy steroid, a 6-oxo steroid, an 11alpha-hydroxy steroid, a member of cyclopropanes, a steroid acid and an 8-hydroxy steroid.
IUPAC name: (1R,3S,6S,7S,8R,11S,12R,15R,16R,18R)-6,11,18-trihydroxy-7,16-dimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4,9-dioxopentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@]13C[C@@]14C(=O)C[C@H](O)[C@@](C)(C(=O)O)[C@@H]4C(=O)C[C@]23O)C(C)C
SELFIES: [C][=C][Branch2][Branch1][#C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@][Ring1][Branch1][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@][C][C@@][Ring1][Ring1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][N][C][=Branch1][C][=O][C][C@][Ring2][Ring1][Branch2][Ring2][Ring1][C][O][C][Branch1][C][C][C]
InChI: InChI=1S/C30H44O7/c1-15(2)16(3)7-8-17(4)18-9-10-20-26(18,5)13-23(34)29-14-28(29)22(33)11-21(32)27(6,25(35)36)24(28)19(31)12-30(20,29)37/h15,17-18,20-21,23-24,32,34,37H,3,7-14H2,1-2,4-6H3,(H,35,36)/t17-,18-,20-,21+,23-,24+,26-,27-,28+,29+,30+/m1/s1
Topological polar surface area: 132.0
XLogP: 3.5
The molecule is an arabinuronic acid having L-configuration. It is a conjugate acid of a L-arabinuronate. It is an enantiomer of a D-arabinuronic acid.
IUPAC name: (2R,3R,4R)-2,3,4-trihydroxy-5-oxopentanoic acid
SMILES: O=C[C@H](O)[C@@H](O)[C@@H](O)C(=O)O
SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/t2-,3+,4+/m0/s1
Topological polar surface area: 115.0
XLogP: -2.0
The molecule is an alpha,omega-dicarboxylic acid and phosphate monoester that is adipic acid with a phosphate group at position 4 and hydroxy groups at positions 2, 3, and 5. It has a role as a metabolite. It is a triol, an alpha,omega-dicarboxylic acid and a phosphate monoester. It derives from an adipic acid.
IUPAC name: 2,3,5-trihydroxy-4-phosphonooxyhexanedioic acid
SMILES: O=C(O)C(O)C(O)C(OP(=O)(O)O)C(O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11O11P/c7-1(2(8)5(10)11)4(3(9)6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H2,14,15,16)
Topological polar surface area: 202.0
XLogP: -4.2
The molecule is an sn-monothiophosphatidylcholine in which the acyl substituents at O-1 and S-2 are both palmitoyl (hexadecanoyl); a chromogenic phospholipase A2 substrate that contains a palmitoyl thioester at the sn-2 position of the glycerol backbone.
IUPAC name: 2-[[(2R)-3-hexadecanoyloxy-2-hexadecanoylsulfanylpropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)SC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][S][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H80NO7PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-49(44,45)47-35-34-41(3,4)5)50-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1
Topological polar surface area: 124.0
XLogP: 14.1
The molecule is a N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and stearoyl as the N-acyl group. It has a role as an epitope. 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-stearoylsphingosine(1-).
IUPAC name: [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]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)CCCCCCCCCCCCCCCCC
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]
InChI: InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40+,41-,42+/m0/s1
Topological polar surface area: 201.0
XLogP: 12.0
The molecule is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is an organic heterotetracyclic compound and a sesquiterpene lactone.
IUPAC name: (1R,7S,8S,11S,12S,13R,14R)-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one
SMILES: C[C@@H]1[C@H]2CC[C@H](C)[C@@H]3CC=C4C(=O)O[C@H]1[C@@H]4[C@H]23
SELFIES: [C][C@@H1][C@H1][C][C][C@H1][Branch1][C][C][C@@H1][C][C][=C][C][=Branch1][C][=O][O][C@H1][Ring1][=C][C@@H1][Ring1][=Branch1][C@H1][Ring1][#C][Ring1][#Branch2]
InChI: InChI=1S/C15H20O2/c1-7-3-4-10-8(2)14-13-11(15(16)17-14)6-5-9(7)12(10)13/h6-10,12-14H,3-5H2,1-2H3/t7-,8+,9-,10+,12-,13-,14+/m0/s1
Topological polar surface area: 26.3
XLogP: 3.6
The molecule is a thioadenosine that is adenosine with the hydroxy group at C-5' substituted with an ethylthio (ethylsulfanyl) group. It has a role as a metabolite. It derives from an adenosine.
IUPAC name: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
SMILES: CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][S][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]
InChI: InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Topological polar surface area: 145.0
XLogP: 0.1
The molecule is a 9-ribosylzeatin having trans-zeatin as the nucleobase. It has a role as a plant metabolite and a cytokinin. It is a nucleoside analogue and a 9-ribosylzeatin. It derives from an adenosine.
IUPAC name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxolane-3,4-diol
SMILES: C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO
SELFIES: [C][/C][=Branch2][Ring1][S][=C][\C][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][C][O][C@H1][Ring1][Branch2][O][C][O]
InChI: InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1
Topological polar surface area: 146.0
XLogP: -0.1
The molecule is a maleate salt obtained by reaction of pizotifen with one equivalent of maleic acid. It has a role as a histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It contains a pizotifen(1+).
IUPAC name: (Z)-but-2-enedioic acid;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidine
SMILES: CN1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C(O)/C=C\C(=O)O
SELFIES: [C][N][C][C][C][=Branch2][Ring1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][S][C][=C][C][=Ring1][Branch1][Ring1][=C][C][C][Ring2][Ring1][Ring2].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Topological polar surface area: 106.0
The molecule is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.
IUPAC name: 8-(2-hydroxyethyl)-7-methylpteridine-2,4-dione
SMILES: Cc1cnc2c(O)nc(=O)nc-2n1CCO
SELFIES: [C][C][=C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Ring1][N][C][C][O]
InChI: InChI=1S/C9H10N4O3/c1-5-4-10-6-7(13(5)2-3-14)11-9(16)12-8(6)15/h4,14H,2-3H2,1H3,(H,12,15,16)
Topological polar surface area: 94.4
XLogP: -1.2
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate.
IUPAC name: (2S)-2-azaniumyl-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-methyl-9-oxo-5H-imidazo[1,2-a]purin-7-yl]butanoate
SMILES: Cc1nc2[nH]c3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)n2c1CC[C@H](N)C(=O)O
SELFIES: [C][C][N][=C][NH1][C][=C][Branch2][Ring1][=N][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H23N6O10P/c1-6-8(3-2-7(18)16(27)28)23-14(26)10-13(21-17(23)20-6)22(5-19-10)15-12(25)11(24)9(33-15)4-32-34(29,30)31/h5,7,9,11-12,15,24-25H,2-4,18H2,1H3,(H,20,21)(H,27,28)(H2,29,30,31)/t7-,9+,11+,12+,15+/m0/s1
Topological polar surface area: 247.0
XLogP: -6.0
The molecule is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a 3,5-dihydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of resorcinols. It derives from a glyoxylic acid.
IUPAC name: 2-(3,5-dihydroxyphenyl)-2-oxoacetic acid
SMILES: O=C(O)C(=O)c1cc(O)cc(O)c1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)
Topological polar surface area: 94.8
XLogP: 0.6
The molecule is an isoquinoline that is 3,4-dihydroisoquinoline bearing amidino and hydroxy substituent at positions 2 and 4 respectively. It has a role as a metabolite. It is a carboxamidine, a member of isoquinolines and a secondary alcohol.
IUPAC name: 4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILES: N=C(N)N1Cc2ccccc2C(O)C1
SELFIES: [N][=C][Branch1][C][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][Ring1][O]
InChI: InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12)
Topological polar surface area: 73.3
XLogP: -0.3
The molecule is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by a beta-epoxide at the 8,14 position, and by an alpha-hydroxy group at position 3. It has a role as a plant metabolite. It is an enone, a secondary alpha-hydroxy ketone, an epoxide and an organic heterotetracyclic compound. It derives from a hydride of an ent-pimara-9(11),15-diene.
IUPAC name: 13-ethenyl-6-hydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadec-10-ene-7,12-dione
SMILES: C=CC1(C)C(=O)C=C2C3(C)CC(=O)C(O)C(C)(C)C3CCC23OC13
SELFIES: [C][=C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][O][C][C][C][Ring1][#C][O][C][Ring2][Ring1][=Branch1][Ring1][Ring1]
InChI: InChI=1S/C20H26O4/c1-6-18(4)14(22)9-13-19(5)10-11(21)15(23)17(2,3)12(19)7-8-20(13)16(18)24-20/h6,9,12,15-16,23H,1,7-8,10H2,2-5H3
Topological polar surface area: 66.9
XLogP: 1.8
The molecule is a biphenylyl carboxylate ester, a member of (trifluoromethyl)benzenes, a benzyl ether and an ethyl ester. It contains a benzyloxy group.
IUPAC name: ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILES: CCOC(=O)Cc1cc(OCc2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)c1
SELFIES: [C][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C24H21F3O3/c1-2-29-23(28)14-18-12-20(19-8-10-21(11-9-19)24(25,26)27)15-22(13-18)30-16-17-6-4-3-5-7-17/h3-13,15H,2,14,16H2,1H3
Topological polar surface area: 35.5
XLogP: 6.1
The molecule is a homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle.
IUPAC name: (3S,6S,9S,12S,18S,21S)-6,9,12-tribenzyl-10,15,15,19-tetramethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILES: CC(C)C[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N=C(O)C(C)(C)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring2][Branch1][O][=O]
InChI: InChI=1S/C50H67N7O7/c1-32(2)27-38-47(62)57-26-18-25-40(57)48(63)56(8)41(28-33(3)4)45(60)54-50(5,6)49(64)53-39(30-35-21-14-10-15-22-35)46(61)55(7)42(31-36-23-16-11-17-24-36)44(59)51-37(43(58)52-38)29-34-19-12-9-13-20-34/h9-17,19-24,32-33,37-42H,18,25-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,64)(H,54,60)/t37-,38-,39-,40-,41-,42-/m0/s1
Topological polar surface area: 177.0
XLogP: 6.5
The molecule is a glycosyloxyflavone that is kaempferol attached to an alpha-L-rhamnosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite, an antibacterial agent and an anti-inflammatory agent. It is a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a kaempferol. It is a conjugate acid of an afzelin(1-).
IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][Branch1][O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
Topological polar surface area: 166.0
XLogP: 1.2