introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyloctanoic acid. It derives from a 7-methyloctanoic acid. It is a conjugate acid of a 7-methyloctanoyl-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] 7-methyloctanethioate
SMILES: CC(C)CCCCCC(=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][Branch1][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/C30H52N7O17P3S/c1-18(2)8-6-5-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 389.0
XLogP: -2.4
The molecule is an icosanoid that is (6E,8Z,11Z,14Z,16E)-icosa-6,8,11,14,16-pentaenoic acid substituted at positions 5S and 18 by hydroperoxy and hydroxy groups respectively. It has a role as a human xenobiotic metabolite. It is a lipid hydroperoxide and a hydroperoxy(hydroxy)icosapentaenoic acid. It is a conjugate acid of a (5S)-hydroperoxy-18-hydroxy-EPE(1-).
IUPAC name: (5S,6E,8Z,11Z,14Z,16E)-5-hydroperoxy-18-hydroxyicosa-6,8,11,14,16-pentaenoic acid
SMILES: CCC(O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCC(=O)O)OO
SELFIES: [C][C][C][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@H1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18?,19-/m1/s1
Topological polar surface area: 87.0
XLogP: 3.6
The molecule is the L-enantiomer of histidinate(1-), It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-histidine. It is a conjugate acid of a L-histidinate(2-). It is an enantiomer of a D-histidinate(1-).
IUPAC name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p-1/t5-/m0/s1
Topological polar surface area: 94.8
XLogP: -2.6
The molecule is dianion of lipid X arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and a 2,3-diacyl-alpha-D-glucosaminyl 1-phosphate. It is a conjugate base of a lipid X.
IUPAC name: [(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl] phosphate
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Ring1][=C][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-2/t26-,27-,28-,31-,32-,33-,34-/m1/s1
Topological polar surface area: 218.0
XLogP: 7.1
The molecule is an N(4)-glycosyl-L-asparagine having (beta-N-acetyl-D-glucosaminyl as the glycosyl component. It is a N(4)-glycosyl-L-asparagine and a glucosaminylamine. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine zwitterion.
IUPAC name: (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C(O)C[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6+,8+,9+,10+,11+/m0/s1
Topological polar surface area: 191.0
XLogP: -5.7
The molecule is a formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 鈩? colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops. It has a role as a polar aprotic solvent, a fumigant, an insecticide and a refrigerant. It is a formate ester, a methyl ester and a volatile organic compound. It derives from a methanol.
IUPAC name: methyl formate
SMILES: COC=O
SELFIES: [C][O][C][=O]
InChI: InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
Topological polar surface area: 26.3
XLogP: 0.0
The molecule is an L-idofuranose that has alpha configuration at the carbon bearing the anomeric hydroxy group. It is an enantiomer of an alpha-D-idofuranose.
IUPAC name: (2R,3R,4R,5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-triol
SMILES: OC[C@H](O)[C@H]1O[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][C][C@H1][Branch1][C][O][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6+/m0/s1
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is a glutamic acid derivative with a methylsulfanyl group at position 4. It has a role as a metabolite. It is a glutamic acid derivative, a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide.
IUPAC name: 2-amino-4-methylsulfanylpentanedioic acid
SMILES: CSC(CC(N)C(=O)O)C(=O)O
SELFIES: [C][S][C][Branch1][O][C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H11NO4S/c1-12-4(6(10)11)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)
Topological polar surface area: 126.0
XLogP: -2.7
The molecule is a UDP-amino sugar having N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine as the sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-).
IUPAC name: 2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyprop-2-enoic acid
SMILES: C=C(O[C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)O)C(=O)O
SELFIES: [C][=C][Branch2][=Branch1][=Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][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][C@@H1][Ring2][Ring2][C][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14-,15-,16-,17-,19?/m1/s1
Topological polar surface area: 327.0
XLogP: -5.6
The molecule is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4R,7R)-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3R,6R)-6-hydroxy-3-isopropenylheptanoic acid.
IUPAC name: (3R,6R)-6-hydroxy-3-prop-1-en-2-ylheptanoate
SMILES: C=C(C)[C@H](CC[C@@H](C)O)CC(=O)[O-]
SELFIES: [C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][C@@H1][Branch1][C][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9-/m1/s1
Topological polar surface area: 60.4
XLogP: 2.4
The molecule is a member of the class of hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methyl groups at positions 2' and 2' and hydroxy groups at positions 5' and 7 respectively. It has a role as a plant metabolite.
IUPAC name: 6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
SMILES: CC1(C)C=Cc2c(ccc([C@@H]3COc4cc(O)ccc4C3)c2O)O1
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][Branch2][Ring1][C][C@@H1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=C][Ring1][P][O][O][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
Topological polar surface area: 58.9
XLogP: 3.9
The molecule is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has a role as a plant metabolite.
IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromenylium-3,5-diol
SMILES: COc1cc(-c2oc3cc(=[O+]C)cc(O)c-3cc2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=Branch1][Ring1][=O+1][C][C][=C][Branch1][C][O][C][Ring1][=Branch2][=C][C][=Ring1][=N][O][=C][C][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20)/p+1
Topological polar surface area: 80.2
The molecule is an unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-3(2+).
IUPAC name: trimethyl-[3-[4-[(Z,3Z)-3-(3-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propyl]azanium;diiodide
SMILES: CN1C(=CC=Cc2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Sc2ccccc21.[I-].[I-]
SELFIES: [C][N][C][=Branch2][Ring1][#C][=C][C][=C][C][=C][C][=N+1][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N].[I-1].[I-1]
InChI: InChI=1S/C26H31N3S.2HI/c1-27-24-14-7-8-15-25(24)30-26(27)16-9-11-21-17-19-28(18-10-20-29(2,3)4)23-13-6-5-12-22(21)23;;/h5-9,11-17,19H,10,18,20H2,1-4H3;2*1H/q+2;;/p-2
Topological polar surface area: 32.4
The molecule is a natural product found in Actinomadura roseola. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline, a member of tetracenequinones, a member of p-quinones and an aminoglycoside antibiotic. It is a conjugate base of a daunorubicin(1+). It derives from a hydride of a tetracene.
IUPAC name: (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][#C][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2]
InChI: InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
Topological polar surface area: 186.0
XLogP: 1.8
The molecule is an organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-734(3-).
IUPAC name: trisodium;(2E)-2-[(2E,4E)-5-[7-[bis(3-sulfonatopropyl)azaniumylidene]-2-tert-butylchromen-4-yl]penta-2,4-dienylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
SMILES: CC(C)(C)C1=CC(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCC(=O)[O-])c2ccc(N(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])cc2O1.[Na+].[Na+].[Na+]
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch2][Branch1][=Branch1][=C][C][=C][C][=C][C][=N+1][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O-1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1][O][Ring2][Branch1][=Branch2].[Na+1].[Na+1].[Na+1]
InChI: InChI=1S/C40H52N2O15S4.3Na/c1-39(2,3)37-26-29(32-17-15-30(27-35(32)57-37)41(20-9-23-58(45,46)47)21-10-24-59(48,49)50)12-6-5-7-13-36-40(4,19-8-14-38(43)44)33-28-31(61(54,55)56)16-18-34(33)42(36)22-11-25-60(51,52)53;;;/h5-7,12-13,15-18,26-28H,8-11,14,19-25H2,1-4H3,(H4-,43,44,45,46,47,48,49,50,51,52,53,54,55,56);;;/q;3*+1/p-3
Topological polar surface area: 315.0
The molecule is a member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent. It has a role as a human xenobiotic metabolite. It derives from an ethanolamine.
IUPAC name: 2-(2-hydroxyethylamino)ethanol
SMILES: OCCNCCO
SELFIES: [O][C][C][N][C][C][O]
InChI: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
Topological polar surface area: 52.5
XLogP: -1.4
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
IUPAC name: [(2S)-2-[(Z)-hexadec-9-enoyl]oxy-3-hydroxypropyl] (Z)-hexadec-9-enoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCC
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C]
InChI: InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36H,3-12,17-32H2,1-2H3/b15-13-,16-14-/t33-/m0/s1
Topological polar surface area: 72.8
XLogP: 12.2
The molecule is a tripeptide composed of L-cysteine, L-methionine and L-glutamine joined in sequence by peptide linkages. It derives from a L-cysteine, a L-methionine and a L-glutamine.
IUPAC name: (2S)-5-amino-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
SMILES: CSCC[C@H](N=C(O)[C@@H](N)CS)C(O)=N[C@@H](CCC(=N)O)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][S][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H24N4O5S2/c1-24-5-4-8(16-11(19)7(14)6-23)12(20)17-9(13(21)22)2-3-10(15)18/h7-9,23H,2-6,14H2,1H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/t7-,8-,9-/m0/s1
Topological polar surface area: 191.0
XLogP: -4.1
The molecule is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-sn-glycero-3-phosphate. It is a conjugate acid of a 1-arachidonoyl-sn-glycerol 3-phosphate.
IUPAC name: [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)([O-])[O-]
SELFIES: [C][C][C][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-1][O-1]
InChI: InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1
Topological polar surface area: 119.0
XLogP: 4.1
The molecule is a 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has a role as an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a member of 1,2-thiazoles and an organochlorine compound. It derives from a methylisothiazolinone.
IUPAC name: 5-chloro-2-methyl-1,2-thiazol-3-one
SMILES: Cn1sc(Cl)cc1=O
SELFIES: [C][N][S][C][Branch1][C][Cl][=C][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3
Topological polar surface area: 45.6
XLogP: 0.9
The molecule is an oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-oxo-ETE. It has a role as a human xenobiotic metabolite. It is an enone, a long-chain fatty acyl-CoA, an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 15-oxo-ETE. It is a conjugate acid of a 15-oxo-ETE-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] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenethioate
SMILES: CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=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][/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/C41H64N7O18P3S/c1-4-5-15-18-29(49)19-16-13-11-9-7-6-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h6-7,10-13,16,19,27-28,30,34-36,40,52-53H,4-5,8-9,14-15,17-18,20-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b7-6-,12-10-,13-11-,19-16+/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 406.0
XLogP: -0.5
The molecule is a vinca alkaloid cation resulting from the protonation of the two tertiary amino groups of vincristine. Major species at pH 7.3. It has a role as an antineoplastic agent. It is a conjugate acid of a vincristine.
IUPAC name: methyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILES: CC[C@]1(O)C[C@H]2C[NH+](CCC3=C([NH2+]c4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
SELFIES: [C][C][C@][Branch1][C][O][C][C@H1][C][NH1+1][Branch2][#Branch1][S][C][C][C][=C][Branch1][N][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][Branch2][Branch1][#C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][N][Branch1][Ring1][C][=O][C@H1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][Ring1][C][C][C][=C][C][N][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][=Branch1][C@@H1][Ring1][Branch1][Ring1][O][C][Ring2][Branch1][=Branch1][C][Ring2][Branch1][#Branch2]
InChI: InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
Topological polar surface area: 174.0
XLogP: 2.8
The molecule is a polycyclic cage that is the benzamide derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of benzamides and a member of resorcinols. It derives from a platensimycin.
IUPAC name: 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
SMILES: C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(O)=Nc5c(O)ccc(C(=N)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
SELFIES: [C][C@][C][C@@][C][=C][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch2][Ring1][O][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch2][C@H1][Branch1][#Branch2][C][C@@H1][Ring2][Ring1][=N][C][Ring2][Ring1][N][O][Ring2][Ring1][#C]
InChI: InChI=1S/C24H28N2O6/c1-22(7-6-17(29)26-18-14(27)4-3-13(19(18)30)21(25)31)16(28)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,27,30H,6-7,9-11H2,1-2H3,(H2,25,31)(H,26,29)/t12-,15+,20+,22-,23+,24+/m1/s1
Topological polar surface area: 139.0
XLogP: 1.7
The molecule is a monosaccharide derivative that is the 3,4-di-O-methyl derivative of alpha-L-rhamnose. An epitope identified from the glycolipids isolated from Mycobacterium chelonae and Mycobacterium abscessus. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose.
IUPAC name: (2R,3R,4S,5S,6S)-4,5-dimethoxy-6-methyloxane-2,3-diol
SMILES: CO[C@@H]1[C@@H](OC)[C@@H](O)[C@H](O)O[C@H]1C
SELFIES: [C][O][C@@H1][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Ring1][#Branch2][C]
InChI: InChI=1S/C8H16O5/c1-4-6(11-2)7(12-3)5(9)8(10)13-4/h4-10H,1-3H3/t4-,5+,6-,7-,8+/m0/s1
Topological polar surface area: 68.2
XLogP: -1.0
The molecule is a member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a carbamate ester, a primary amino compound, a member of pyridines, a substituted aniline and a member of monofluorobenzenes. It derives from an entinostat.
IUPAC name: pyridin-3-ylmethyl N-[[4-[(2-amino-4-fluorophenyl)carbamoyl]phenyl]methyl]carbamate
SMILES: Nc1cc(F)ccc1NC(=O)c1ccc(CN=C(O)OCc2cccnc2)cc1
SELFIES: [N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][=C][Branch1][C][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C21H19FN4O3/c22-17-7-8-19(18(23)10-17)26-20(27)16-5-3-14(4-6-16)12-25-21(28)29-13-15-2-1-9-24-11-15/h1-11H,12-13,23H2,(H,25,28)(H,26,27)
Topological polar surface area: 106.0
XLogP: 2.1
The molecule is the stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2.
IUPAC name: tin-115
SMILES: [115Sn]
SELFIES: [115Sn]
InChI: InChI=1S/Sn/i1-4
Topological polar surface area: 0.0