introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is amide formed between amoxicillin and benzylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It contains an amoxicilloyl group.
IUPAC name: (2R,4S)-2-[(1R)-1-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-(benzylamino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILES: CC1(C)S[C@H]([C@H](N=C(O)[C@H](N)c2ccc(O)cc2)C(O)=NCc2ccccc2)N[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][S][C@H1][Branch2][Ring2][#Branch1][C@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring2][Ring1][=N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H28N4O5S/c1-23(2)18(22(31)32)27-21(33-23)17(20(30)25-12-13-6-4-3-5-7-13)26-19(29)16(24)14-8-10-15(28)11-9-14/h3-11,16-18,21,27-28H,12,24H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)/t16-,17-,18+,21-/m1/s1
Topological polar surface area: 179.0
XLogP: -1.0
The molecule is an (omega-1)-hydroxy fatty acid that is heptadecanoic acid in which the 16-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid.
IUPAC name: (16R)-16-hydroxyheptadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H34O3/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/t16-/m1/s1
Topological polar surface area: 57.5
XLogP: 5.2
The molecule is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid. It derives from a benzoyl-CoA and a 2-fluorobenzoic acid.
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] 2-fluorobenzenecarbothioate
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)=NCCSC(=O)c1ccccc1F
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][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F]
InChI: InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -3.9
The molecule is a heparin disaccharide that is 2-N-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcNSO3. It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide. It derives from a HP_dp02_0003.
IUPAC name: (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]2CO)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@@H1][O][C@@H1][Branch2][Ring1][=N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C12H21NO17S2/c14-1-2-7(4(15)3(11(20)27-2)13-31(21,22)23)28-12-9(30-32(24,25)26)6(17)5(16)8(29-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1
Topological polar surface area: 313.0
XLogP: -5.6
The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoate.
IUPAC name: (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosa-4,7,10,12,16,19-hexaenoate
SMILES: O=C([O-])CC/C=C\C/C=C\C/C=C\C=C\[C@H](O)C/C=C\C/C=C\CCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][O]
InChI: InChI=1S/C22H32O4/c23-20-16-12-8-7-10-14-18-21(24)17-13-9-5-3-1-2-4-6-11-15-19-22(25)26/h1-2,5-6,8-14,17,21,23-24H,3-4,7,15-16,18-20H2,(H,25,26)/p-1/b2-1-,9-5-,11-6-,12-8-,14-10-,17-13+/t21-/m0/s1
Topological polar surface area: 80.6
XLogP: 4.5
The molecule is a methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It has a role as a metabolite, a bone density conservation agent and an apoptosis inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a daidzein.
IUPAC name: 3-(4-hydroxyphenyl)-7-methoxychromen-4-one
SMILES: COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3
Topological polar surface area: 55.8
XLogP: 2.8
The molecule is 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a tautomer of a 1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] heptadecanoate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC
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][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1
Topological polar surface area: 134.0
XLogP: 11.3
The molecule is a monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a dehydroabietic acid.
IUPAC name: (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C@][Ring1][#C][Ring1][#Branch2][C]
InChI: InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1
Topological polar surface area: 40.1
XLogP: 6.2
The molecule is a dipeptide comprising D-alanine with a D-alanyl residue attached to the alpha-nitrogen. It is a component of bacterial peptidoglycan and forms an important target for development of antibacterial drugs. It has a role as an Escherichia coli metabolite. It is a tautomer of a D-alanyl-D-alanine zwitterion.
IUPAC name: (2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoic acid
SMILES: C[C@@H](N)C(O)=N[C@H](C)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1
Topological polar surface area: 92.4
XLogP: -3.3
The molecule is a glycosyl alditol that is D-glucitol in which the hydroxy groups at positions 3 and 4 have been converted to the corresponding 6-deoxy-alpha-L-galactopyranoside (also known as alpha-L-fucoside) and beta-D-galactopyranoside, respectively. It is a galactoside and a glycosyl alditol. It derives from a D-glucitol.
IUPAC name: (2R,3R,4R,5S)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexane-1,2,5,6-tetrol
SMILES: C[C@@H]1O[C@@H](O[C@@H]([C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)[C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][Branch2][Ring1][#C][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][O][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H34O15/c1-5-9(24)11(26)13(28)17(30-5)32-15(6(22)2-19)16(7(23)3-20)33-18-14(29)12(27)10(25)8(4-21)31-18/h5-29H,2-4H2,1H3/t5-,6-,7+,8+,9+,10-,11+,12-,13-,14+,15+,16+,17-,18-/m0/s1
Topological polar surface area: 259.0
XLogP: -6.3
The molecule is a scalarane sesterterpenoid with formula C26H40O3, originally isolated from the marine sponge Hyrtios erecta. It has a role as a marine metabolite. It is a scalarane sesterterpenoid, an enal and an acetate ester.
IUPAC name: [(4aS,4bR,6R,6aR,10aS,10bR,12aS)-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]2CC=C(C=O)C[C@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C@@][Branch1][C][C][Branch2][Ring1][Ring2][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][=N][Ring1][Branch2][C][C@@H1][C][C][=C][Branch1][Ring1][C][=O][C][C@][Ring1][Branch2][Ring2][Ring1][Branch2][C]
InChI: InChI=1S/C26H40O3/c1-17(28)29-22-14-21-24(4)12-7-11-23(2,3)19(24)10-13-25(21,5)20-9-8-18(16-27)15-26(20,22)6/h8,16,19-22H,7,9-15H2,1-6H3/t19-,20-,21+,22+,24-,25-,26+/m0/s1
Topological polar surface area: 43.4
XLogP: 6.8
The molecule is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octacosanoic acid (montanic acid). It derives from an octacosanoic acid. It is a conjugate acid of a montanoyl-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] octacosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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][=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/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/t38-,42-,43-,44+,48-/m1/s1
Topological polar surface area: 389.0
XLogP: 8.2
The molecule is a tetrasaccharide derivative consisting of D-glucitol having an N-acetyl-beta-D-glucosaminyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-beta-D-galactosyl group attached at the 4-position. It is a tetrasaccharide derivative and a glucosamine oligosaccharide. It derives from a D-glucitol.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2O[C@@H](O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][=Branch1][Ring1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C28H50N2O21/c1-8(35)29-15-21(43)18(40)12(5-33)47-26(15)46-7-14-20(42)25(51-27-16(30-9(2)36)22(44)19(41)13(6-34)48-27)23(45)28(49-14)50-24(11(38)4-32)17(39)10(37)3-31/h10-28,31-34,37-45H,3-7H2,1-2H3,(H,29,35)(H,30,36)/t10-,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,27-,28-/m0/s1
Topological polar surface area: 377.0
XLogP: -8.9
The molecule is a 3beta-sterol that consists of 24-methylcholest-6-en-3beta-ol with a peroxy group between positions 5 and 8 and a methylene group between positions 22 and 23. An antineoplastic agent isolated from Sinularia sp. It has a role as a metabolite and an antineoplastic agent. It is an organic peroxide, a member of cyclopropanes and a 3beta-sterol.
IUPAC name: (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
SMILES: CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C@H1][C][C@@H1][Ring1][Ring1][C@@H1][Branch1][C][C][C@H1][C][C][C@@H1][C@][Ring1][Branch1][Branch1][C][C][C][C][C@H1][C@][Ring1][#Branch1][C][=C][C@][Branch1][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][O][Ring1][#Branch1][C][O][O][Ring1][=N]
InChI: InChI=1S/C29H46O3/c1-17(2)18(3)21-15-22(21)19(4)23-7-8-24-26(23,5)11-10-25-27(6)12-9-20(30)16-28(27)13-14-29(24,25)32-31-28/h13-14,17-25,30H,7-12,15-16H2,1-6H3/t18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1
Topological polar surface area: 38.7
XLogP: 7.2
The molecule is a medium-chain fatty acid that is the 3-hydroxylated derivative of lauric acid; associated with fatty acid metabolic disorders. It is a medium-chain fatty acid and a 3-hydroxy fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3-hydroxylaurate.
IUPAC name: 3-hydroxydodecanoic acid
SMILES: CCCCCCCCCC(O)CC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)
Topological polar surface area: 57.5
XLogP: 3.6
The molecule is a trans,trans-2,3,4,5-tetradehydroacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans,trans-2,4-hexadienoic acid. It is a trans,trans-2,3,4,5-tetradehydroacyl-CoA and a medium-chain fatty acyl-CoA. It derives from a (2E,4E)-hexa-2,4-dienoic acid. It is a conjugate acid of a trans,trans-2,4-hexadienoyl-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] (2E,4E)-hexa-2,4-dienethioate
SMILES: C/C=C/C=C/C(=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][=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/C27H42N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-7,14-16,20-22,26,37-38H,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b5-4+,7-6+/t16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.1
The molecule is a member of the class of blasticidins that is blasticidin S in which the side-chain amino group is acetylated. It is a blasticidin, an acetamide, a member of guanidines and an oxacycle. It derives from a blasticidin S.
IUPAC name: (2S,3S,6R)-3-[[(3S)-3-acetamido-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
SMILES: CC(O)=N[C@@H](CCN(C)C(=N)N)CC(O)=N[C@H]1C=C[C@H](n2ccc(=N)nc2O)O[C@@H]1C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][N][C][C][N][Branch1][C][C][C][=Branch1][C][=N][N][C][C][Branch1][C][O][=N][C@H1][C][=C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/t11-,12-,15+,16-/m0/s1
Topological polar surface area: 217.0
XLogP: -2.7
The molecule is a 3-hydroxytetracosanoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S)-3-hydroxytetracosanoic acid. It is a conjugate acid of a (3S)-3-hydroxytetracosanoyl-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] (3S)-3-hydroxytetracosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C45H82N7O18P3S/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/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33-,34+,38+,39+,40-,44+/m0/s1
Topological polar surface area: 409.0
XLogP: 4.7
The molecule is a tricarboxylic acid compound consisting of but-2-ene having carboxy substituents at the 1-, 2- and 3-positions. It is a conjugate acid of a (2E)-but-2-ene-1,2,3-tricarboxylate.
IUPAC name: (E)-but-2-ene-1,2,3-tricarboxylic acid
SMILES: C/C(C(=O)O)=C(/CC(=O)O)C(=O)O
SELFIES: [C][/C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][#Branch1][/C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/b4-3+
Topological polar surface area: 112.0
XLogP: -0.6
The molecule is a citrate siderophore possessing four carboxylate groups suitable for iron coordination. It has a role as a siderophore. It is a conjugate base of an achromobactin free acid.
IUPAC name: 1-[2-[(3R)-3-carboxylato-5-[[3-carboxylato-3-(2-carboxylato-2-hydroxy-5-oxopyrrolidin-1-yl)propyl]amino]-3-hydroxy-5-oxopentanoyl]oxyethyl]-2-hydroxy-5-oxopyrrolidine-2-carboxylate
SMILES: O=C(C[C@](O)(CC([O-])=NCCC(C(=O)[O-])N1C(=O)CCC1(O)C(=O)O)C(=O)[O-])OCCN1C(=O)CCC1(O)C(=O)[O-]
SELFIES: [O][=C][Branch2][Ring2][S][C][C@][Branch1][C][O][Branch2][Ring2][Ring1][C][C][Branch1][C][O-1][=N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1][O][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-4/t11?,20-,21?,22?/m1/s1
Topological polar surface area: 317.0
XLogP: -2.5
The molecule is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 2 and 4 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. A mycotoxin produced by several species of Aspergillus and Penicillium, it has antibiotic properties but has been shown to be carcinogenic and mutagenic. It has a role as an antimicrobial agent, a mycotoxin, a carcinogenic agent, a mutagen, a Penicillium metabolite and an Aspergillus metabolite. It is a furopyran, a lactol and a gamma-lactone.
IUPAC name: 4-hydroxy-4,6-dihydrofuro[3,2-c]pyran-2-one
SMILES: O=C1C=C2C(=CCOC2O)O1
SELFIES: [O][=C][C][=C][C][=Branch1][Branch2][=C][C][O][C][Ring1][=Branch1][O][O][Ring1][#Branch2]
InChI: InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
Topological polar surface area: 55.8
XLogP: -1.0
The molecule is a 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively. It has a role as an anti-inflammatory drug and an anti-asthmatic drug. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a corticosteroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone. It derives from a hydride of a pregnane.
IUPAC name: (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
SELFIES: [C][C@H1][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][N][Branch1][C][Cl][C@@H1][Branch1][C][O][C][C@][Ring2][Ring1][C][Branch1][C][C][C@@][Ring2][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
Topological polar surface area: 94.8
XLogP: 2.2