introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of prostaglandins J that consists of prosta-5,9,13-trien-1-oic acid substituted by an oxo group at position 11 and a hydroxy group at position 15 (the 5Z,13E,15S stereoisomer). It has a role as a human metabolite. It derives from a prostaglandin D2. It is a conjugate acid of a prostaglandin J2(1-).
IUPAC name: (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C][=Branch1][C][=O][C][=C][C@@H1][Ring1][=Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1
Topological polar surface area: 74.6
XLogP: 3.6
The molecule is a cyclobutadipyrimidine bis(deoxyribonucleotide) obtained by formal cyclodimerisation of 2'-deoxycytidine 5'-monophosphate. It has a role as a Mycoplasma genitalium metabolite.
IUPAC name: [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=C1N=C(O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C2C1C1C(=N)N=C(O)N([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C12
SELFIES: [N][=C][N][=C][Branch1][C][O][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][C][Ring2][Ring1][Ring1][C][C][=Branch1][C][=N][N][=C][Branch1][C][O][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][Ring2][Ring1][Ring2][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H28N6O14P2/c19-15-11-12-14(13(11)23(17(27)21-15)9-1-5(25)7(37-9)3-35-39(29,30)31)24(18(28)22-16(12)20)10-2-6(26)8(38-10)4-36-40(32,33)34/h5-14,25-26H,1-4H2,(H2,19,21,27)(H2,20,22,28)(H2,29,30,31)(H2,32,33,34)/t5-,6-,7+,8+,9+,10+,11?,12?,13?,14?/m0/s1
Topological polar surface area: 310.0
XLogP: -7.2
The molecule is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(Z,12R)-12-hydroxyoctadec-9-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=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@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][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/C39H68N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11,14,25-28,32-34,38,47,50-51H,4-10,12-13,15-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b14-11-/t27-,28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 421.0
XLogP: 0.0
The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of tetradecanoic acid (myristic acid) with the amino group of (2S)-hydroxyglycine. It derives from a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoyl-(2S)-hydroxyglycinate.
IUPAC name: (2S)-2-hydroxy-2-(tetradecanoylamino)acetic acid
SMILES: CCCCCCCCCCCCCC(O)=N[C@@H](O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(18)17-15(19)16(20)21/h15,19H,2-13H2,1H3,(H,17,18)(H,20,21)/t15-/m0/s1
Topological polar surface area: 86.6
XLogP: 4.8
The molecule is an N-acetyl-alpha-D-glucosaminide having (S)-malyl as the anomeric substituent. It derives from a (S)-malic acid. It is a conjugate acid of a (S)-malyl N-acetyl-alpha-D-glucosaminide(2-).
IUPAC name: (2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H](CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch1][S][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,12-/m0/s1
Topological polar surface area: 183.0
XLogP: -2.9
The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose; major species at pH 7.3. It is a conjugate base of a GDP-4-amino-3,4,6-trideoxy-alpha-D-threo-hex-3-enopyranose.
IUPAC name: [(2R,3S,6R)-5-amino-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl] [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: C[C@H]1O[C@H](OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c([O-])nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)C=C1N
SELFIES: [C][C@H1][O][C@H1][Branch2][Branch1][Ring2][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@@H1][Branch1][C][O][C][=C][Ring2][Ring2][Ring1][N]
InChI: InChI=1S/C16H24N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h2,4-5,7-8,10-11,14-15,23-25H,3,17H2,1H3,(H,27,28)(H,29,30)(H3,18,20,21,26)/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1
Topological polar surface area: 298.0
XLogP: -5.2
The molecule is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 7alpha and 22R. It is an oxysterol, a 7alpha-hydroxy steroid, a 22-hydroxy steroid, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid.
IUPAC name: (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILES: CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C27H46O3/c1-16(2)6-9-23(29)17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19-,20+,21-,22-,23+,24+,25-,26-,27+/m0/s1
Topological polar surface area: 60.7
XLogP: 5.9
The molecule is a C20-gibberellin, initially identified in Gibberella fujikuroi. It differs from gibberellin A12 in the presence of a beta-OH at C-2 (gibbane numbering). It is a dicarboxylic acid, a C20-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A14(2-).
IUPAC name: (1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
SMILES: C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@H1][Ring1][Branch1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1
Topological polar surface area: 94.8
XLogP: 3.1
The molecule is a thromboxane which is produced by activated platelets and has prothrombotic properties: it stimulates activation of new platelets as well as increases platelet aggregation. It has a role as a mouse metabolite. It is an epoxy monocarboxylic acid and a thromboxanes A. It is a conjugate acid of a thromboxane A2(1-).
IUPAC name: (Z)-7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C@H1][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1
Topological polar surface area: 76.0
XLogP: 3.4
The molecule is a triterpenoid saponin thatr is the beta-D-glucopyranosyl ester of 3,23-O-hydroxyethylidene-3beta,23-dihydroxyurs-12,19(20)-dien-28-oic acid. Isolated from Ilex oblonga, it exhibits activity against TMV. It has a role as an antiviral agent and a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a beta-D-glucoside, a monosaccharide derivative, a hexacyclic triterpenoid and an oxacycle.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,5S,7R,10R,11R,14R,15S,18S,23S)-7-(hydroxymethyl)-2,10,14,15,21,22-hexamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-21,24-diene-18-carboxylate
SMILES: CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]6O[C@H](CO)OC[C@@]6(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
SELFIES: [C][C][=C][Branch1][C][C][C@H1][C][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@@H1][O][C@H1][Branch1][Ring1][C][O][O][C][C@@][Ring1][Branch2][Branch1][C][C][C@@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Branch1][C][C][C@][Ring2][Ring1][#Branch1][Branch1][C][C][C][C][C@@][Ring2][Ring1][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][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][C][Ring2][Ring2][#C]
InChI: InChI=1S/C38H58O10/c1-20-9-14-38(33(44)48-32-31(43)30(42)29(41)23(17-39)46-32)16-15-36(5)22(28(38)21(20)2)7-8-25-34(3)12-11-26-35(4,19-45-27(18-40)47-26)24(34)10-13-37(25,36)6/h7,23-32,39-43H,8-19H2,1-6H3/t23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,34+,35+,36-,37-,38+/m1/s1
Topological polar surface area: 155.0
XLogP: 3.4
The molecule is a member of glucuronates and an UDP-amino sugar. It derives from a D-glucuronate. It is a conjugate base of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid.
IUPAC name: (2S,3S,4R,5R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dihydroxyoxane-2-carboxylate
SMILES: CC([O-])=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C][Branch2][Ring2][N][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][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-1/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1
Topological polar surface area: 320.0
XLogP: -5.7
The molecule is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group and at position 3 by a hydroxymethyl group. It has a role as an antiinfective agent, an antibacterial drug and a hepatotoxic agent. It is a nitrofuran antibiotic, an imidazolidine-2,4-dione, an organonitrogen heterocyclic antibiotic and a hydrazone. It derives from a semicarbazide.
IUPAC name: 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
SMILES: O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1CO
SELFIES: [O][=C][C][N][Branch1][P][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][S][C][O]
InChI: InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2/b10-3+
Topological polar surface area: 132.0
XLogP: -0.3
The molecule is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadecanoyl (pamitoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-3-[[3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=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][=Branch1][Branch2][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][=Branch1][C][O][C][=Branch1][C][=O][C][C][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][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/t68-,69-/m1/s1
Topological polar surface area: 237.0
XLogP: 26.1
The molecule is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide.
IUPAC name: (2S)-2-azaniumyl-5-[[(1R)-1-carboxylato-2-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfinyl]ethyl]amino]-5-oxopentanoate
SMILES: C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N=C([O-])CC[C@H](N)C(=O)O)C(=O)O)[nH]1)C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring2][#Branch2][C][C][=C][N][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][C][C@H1][Branch1][P][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][NH1][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p-1/t10-,11-,12-,31?/m0/s1
Topological polar surface area: 242.0
XLogP: -3.0
The molecule is a member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. It has a role as a bacterial metabolite. It is an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and a member of rifamycins. It is a conjugate acid of a 27-O-demethylrifamycin SV(1-).
IUPAC name: [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
SMILES: CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(O)=Nc2cc(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/[C@H](O)[C@H]1C)C4=O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][Branch1][C][/C][C][Branch1][C][O][=N][C][=C][C][Branch1][C][O][=C][C][=C][Branch1][S][C][Branch1][C][C][=C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][=N][O][O][C@][Branch1][C][C][Branch1][=N][O][/C][=C][/C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][C][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1
Topological polar surface area: 212.0
XLogP: 4.4
The molecule is a diester obtained by the formal condensation of both the carboxy group of oxalic acid with the hydroxy groups of allyl alcohol and stearyl alcohol respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a diester and a member of dicarboxylic acids and O-substituted derivatives. It derives from an allyl alcohol, an oxalic acid and an octadecan-1-ol.
IUPAC name: 1-O-octadecyl 2-O-prop-2-enyl oxalate
SMILES: C=CCOC(=O)C(=O)OCCCCCCCCCCCCCCCCCC
SELFIES: [C][=C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C23H42O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-23(25)22(24)26-20-4-2/h4H,2-3,5-21H2,1H3
Topological polar surface area: 52.6
XLogP: 9.9
The molecule is a trisaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has a role as an epitope.
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-2,5-dihydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@@]1(O[C@@H]2C[C@](O[C@@H]3C[C@](O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]3O)(C(=O)O)O[C@H]([C@H](O)CO)[C@@H]2O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C@@][Branch2][Branch1][#Branch2][O][C@@H1][C][C@][Branch2][Ring1][=N][O][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Ring1][=C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@@H1][Ring2][Ring1][=N][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring2][O]
InChI: InChI=1S/C24H38O22/c25-4-8(29)16-13(32)7(28)1-23(45-16,20(37)38)43-12-3-24(21(39)40,46-18(15(12)34)10(31)6-27)42-11-2-22(41,19(35)36)44-17(14(11)33)9(30)5-26/h7-18,25-34,41H,1-6H2,(H,35,36)(H,37,38)(H,39,40)/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,22-,23-,24-/m1/s1
Topological polar surface area: 381.0
XLogP: -6.5
The molecule is a 2-hydroxydicarboxylic acid consisting of fumaric acid having two hydroxy groups at the 2- and 3-positions. It is a 2-hydroxydicarboxylic acid and a C4-dicarboxylic acid. It derives from a fumaric acid. It is a conjugate acid of a dihydroxyfumarate(2-).
IUPAC name: (E)-2,3-dihydroxybut-2-enedioic acid
SMILES: O=C(O)/C(O)=C(\O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][/C][Branch1][C][O][=C][Branch1][C][\O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/b2-1+
Topological polar surface area: 115.0
XLogP: 0.4
The molecule is the hydrochloride salt of (S)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (S)-cyclopentolate. It is an enantiomer of a (R)-cyclopentolate hydrochloride.
IUPAC name: 2-(dimethylamino)ethyl (2S)-2-(1-hydroxycyclopentyl)-2-phenylacetate;hydrochloride
SMILES: CN(C)CCOC(=O)[C@@H](c1ccccc1)C1(O)CCCC1.Cl
SELFIES: [C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1].[Cl]
InChI: InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H/t15-;/m1./s1
Topological polar surface area: 49.8
The molecule is a monocarboxylic acid that is phenylacetic acid carrying a 4-methoxy substituent. It is used as an intermediate for pharmaceuticals and other organic synthesis. It has been found to inhibit the germination of cress and lettuce seeds. It has a role as a plant metabolite, a plant growth retardant and an Aspergillus metabolite. It is a monocarboxylic acid and a monomethoxybenzene.
IUPAC name: 2-(4-methoxyphenyl)acetic acid
SMILES: COc1ccc(CC(=O)O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
Topological polar surface area: 46.5
XLogP: 1.4
The molecule is a hydroxy fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a hydroxy polyunsaturated fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate base of a (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoic acid.
IUPAC name: (13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(O)C(=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][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C28H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(29)28(30)31/h6-7,9-10,12-13,15-16,27,29H,2-5,8,11,14,17-26H2,1H3,(H,30,31)/p-1/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 60.4
XLogP: 10.5
The molecule is a phenothiazine derivative having a chloro subsitituent at the 2-position and a 4-substituted 3-(piperazin-1-yl)propyl group at the N-10 position. It is a N-alkylpiperazine, an organochlorine compound and a member of phenothiazines.
IUPAC name: 2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
SMILES: COc1cc(C(=O)OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][O][C][C][N][C][C][N][Branch2][Ring1][O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Branch1][O][C]
InChI: InChI=1S/C31H36ClN3O5S/c1-37-26-19-22(20-27(38-2)30(26)39-3)31(36)40-18-17-34-15-13-33(14-16-34)11-6-12-35-24-7-4-5-8-28(24)41-29-10-9-23(32)21-25(29)35/h4-5,7-10,19-21H,6,11-18H2,1-3H3
Topological polar surface area: 89.0
XLogP: 6.3
The molecule is a member of the class of dithianes that is 1,4-dithiane-2,5-dicarboxylic acid in which the hydrogens at positions 2 and 5 have been replaced by hydroxy groups. Sulfanegen is a prodrug for 3-mercaptopyruvic acid and is an experimental antidote for cyanide poisoning. It has a role as a prodrug and an antidote to cyanide poisoning. It is a monothiohemiketal, a dicarboxylic acid and a member of dithianes.
IUPAC name: 2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylic acid
SMILES: O=C(O)C1(O)CSC(O)(C(=O)O)CS1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][S][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][S][Ring1][O]
InChI: InChI=1S/C6H8O6S2/c7-3(8)5(11)1-13-6(12,2-14-5)4(9)10/h11-12H,1-2H2,(H,7,8)(H,9,10)
Topological polar surface area: 166.0
XLogP: -1.0