introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an N-monoacetylalkane-alpha,omega-diamine that is the N-monoacetyl derivative of putrescine. It has a role as a metabolite and a mouse metabolite. It is a N-monoacetylalkane-alpha,omega-diamine and a N-substituted putrescine. It is a conjugate base of a N-acetylputrescinium.
IUPAC name: N-(4-aminobutyl)acetamide
SMILES: CC(O)=NCCCCN
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][N]
InChI: InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)
Topological polar surface area: 55.1
XLogP: -0.7
The molecule is a thromboxane anion that is the conjugate base of 18-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a thromboxane anion. It derives from a carbocyclic thromboxane A2(1-). It is a conjugate base of a 18-hydroxycarbocyclic thromboxane A2.
IUPAC name: (Z)-7-[(3R,4S)-3-[(E,3S)-3,6-dihydroxyoct-1-enyl]-2-oxabicyclo[3.1.1]heptan-4-yl]hept-5-enoate
SMILES: CCC(O)CC[C@H](O)/C=C/[C@H]1OC2CC(C2)[C@@H]1C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C21H34O5/c1-2-16(22)9-10-17(23)11-12-20-19(15-13-18(14-15)26-20)7-5-3-4-6-8-21(24)25/h3,5,11-12,15-20,22-23H,2,4,6-10,13-14H2,1H3,(H,24,25)/p-1/b5-3-,12-11+/t15?,16?,17-,18?,19-,20+/m0/s1
Topological polar surface area: 89.8
XLogP: 3.3
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dinitro-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid, a member of phenols and a C-nitro compound. It derives from a pyruvic acid and a 2,6-dinitrophenol.
IUPAC name: 3-(4-hydroxy-3,5-dinitrophenyl)-2-oxopropanoic acid
SMILES: O=C(O)C(=O)Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N]
InChI: InChI=1S/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)
Topological polar surface area: 166.0
XLogP: 1.1
The molecule is a triterpenoid that is an intermediate in the biosynthesis of alpha-onocerin by the fern Lycopodium clavatum. It has a role as a plant metabolite. It is a triterpenoid, a carbobicyclic compound, a secondary alcohol, an olefinic compound and an epoxide.
IUPAC name: (2S,4aR,5S,8aR)-5-[(3E,7E)-10-[(2S)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILES: C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C
SELFIES: [C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C@@H1][O][C][Ring1][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C30H50O2/c1-21(11-9-12-22(2)15-18-27-29(6,7)32-27)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,24-27,31H,3,9-11,14-20H2,1-2,4-8H3/b21-13+,22-12+/t24-,25-,26-,27-,30+/m0/s1
Topological polar surface area: 32.8
XLogP: 8.2
The molecule is a 7-deazaguanine ribonucleoside that is queuosine having a beta-D-galactosyl residue attached at position 5''. It is a 7-deazaguanine ribonucleoside, a beta-D-galactoside and a monosaccharide derivative. It derives from a queuosine.
IUPAC name: 2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[[(1S,4S,5R)-4-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-yl]amino]methyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILES: N=c1nc(O)c2c(CN[C@H]3C=C[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][C][Branch2][Ring1][P][C][N][C@H1][C][=C][C@H1][Branch1][C][O][C@@H1][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][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Ring2][Ring2][C][NH1][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C23H33N5O12/c24-23-26-19-12(20(37)27-23)7(4-28(19)21-16(35)14(33)10(5-29)38-21)3-25-8-1-2-9(31)18(8)40-22-17(36)15(34)13(32)11(6-30)39-22/h1-2,4,8-11,13-18,21-22,25,29-36H,3,5-6H2,(H3,24,26,27,37)/t8-,9-,10+,11+,13-,14+,15-,16+,17+,18+,21+,22-/m0/s1
Topological polar surface area: 274.0
XLogP: -5.6
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][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][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H89NO8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-42(50)47-39(37-54-46-45(53)44(52)43(51)41(36-48)55-46)40(49)34-31-28-25-22-20-21-24-27-30-33-38(2)3/h31,34,38-41,43-46,48-49,51-53H,4-30,32-33,35-37H2,1-3H3,(H,47,50)/b34-31+/t39-,40+,41+,43+,44-,45+,46+/m0/s1
Topological polar surface area: 149.0
XLogP: 14.2
The molecule is a benzazepine metabolite resulting from demethylation of the antidpressant, mirtazapine. It has a role as a human xenobiotic metabolite, an alpha-adrenergic antagonist, an anxiolytic drug, a H1-receptor antagonist, a histamine antagonist and a serotonergic antagonist. It is a tetracyclic antidepressant and a benzazepine.
IUPAC name: 2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
SMILES: c1ccc2c(c1)Cc1cccnc1N1CCNCC21
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][C][Ring1][S][Ring1][=Branch1]
InChI: InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2
Topological polar surface area: 28.2
XLogP: 2.8
The molecule is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(1-). It is a conjugate acid of a pentetate(3-).
IUPAC name: 2-[2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
SMILES: O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-2
Topological polar surface area: 202.0
XLogP: -7.2
The molecule is an amino disaccharide consisting of alpha-D-mannopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from an alpha-D-mannose and a N-acetyl-beta-D-glucosamine.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14-/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 3. It is a tautomer of a 3H-pyrrole and a 1H-pyrrole.
IUPAC name: 2H-pyrrole
SMILES: C1=CCN=C1
SELFIES: [C][=C][C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-3H,4H2
Topological polar surface area: 12.4
XLogP: -0.1
The molecule is an anabolic androgenic steroid, a 17beta-hydroxy steroid, an 11beta-hydroxy steroid, a fluorinated steroid and a 3-oxo-Delta(4) steroid. It has a role as an antineoplastic agent and an anabolic agent.
IUPAC name: (8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
SELFIES: [C][C@][Branch1][C][O][C][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][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1
Topological polar surface area: 57.5
XLogP: 2.4
The molecule is a citrate salt which comprises equimolar amounts of orphenadrine and citric acid. It has a role as a NMDA receptor antagonist, a H1-receptor antagonist, a parasympatholytic, a muscle relaxant and a muscarinic antagonist. It contains an orphenadrine.
IUPAC name: N,N-dimethyl-2-[(2-methylphenyl)-phenylmethoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILES: Cc1ccccc1C(OCCN(C)C)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[O][=C][Branch1][C][O][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Topological polar surface area: 145.0
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 6-oxocyclohex-1-ene-1-carbonyl-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-(6-oxocyclohexene-1-carbonyl)sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1=O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][C][C][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 417.0
XLogP: -5.1
The molecule is a mannosylinositol phosphorylceramide compound having a hexaacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very long chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/26:0)(1-).
IUPAC name: [(2S,3S)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C56H110NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)57-42(46(61)43(59)38-36-34-32-30-28-16-14-12-10-8-6-4-2)41-71-75(69,70)74-55-52(67)50(65)49(64)51(66)54(55)73-56-53(68)48(63)47(62)44(40-58)72-56/h42-44,46-56,58-59,61-68H,3-41H2,1-2H3,(H,57,60)(H,69,70)/t42-,43?,44+,46-,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1
Topological polar surface area: 306.0
XLogP: 12.2
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2E,11Z,14Z,17Z)-icosa-2,11,14,17-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCC/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][=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-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/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,20-21,28-30,34-36,40,51-52H,4,7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.1
The molecule is a dihydroxybenzoic acid having the two hydroxy groups at the 2- and 5-positions. It has a role as a MALDI matrix material, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, a human metabolite, a fungal metabolite and a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoate.
IUPAC name: 2,5-dihydroxybenzoic acid
SMILES: O=C(O)c1cc(O)ccc1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
Topological polar surface area: 77.8
XLogP: 1.6
The molecule is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aS,3bS,4R,7S,7aS diastereomer). It is a sesquiterpenoid, a tertiary alcohol and a carbotricyclic compound.
IUPAC name: (1S,4S,5S,6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-ol
SMILES: CC(C)[C@H]1CC[C@H](C)[C@]23CC[C@](C)(O)[C@H]2[C@H]13
SELFIES: [C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C@][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#Branch1][C@H1][Ring1][=N][Ring1][Branch2]
InChI: InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1
Topological polar surface area: 20.2
XLogP: 3.9
The molecule is a hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at C-2. It has a role as a human urinary metabolite. It is an aromatic primary alcohol and a hydroxybenzyl alcohol. It derives from a phenol and a benzyl alcohol.
IUPAC name: 2-(hydroxymethyl)phenol
SMILES: OCc1ccccc1O
SELFIES: [O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2
Topological polar surface area: 40.5
XLogP: 0.7
The molecule is a monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7 and a hydroxy group at position 3. It has been isolated from plants like Ocimum canum. It has a role as a plant metabolite, a volatile oil component, an antimicrobial agent and a fragrance. It is a tertiary alcohol and a monoterpenoid.
IUPAC name: 3,7-dimethylocta-1,6-dien-3-ol
SMILES: C=CC(C)(O)CCC=C(C)C
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
Topological polar surface area: 20.2
XLogP: 2.7
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of benazolin. It is a conjugate base of a benazolin.
IUPAC name: 2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
SMILES: O=C([O-])Cn1c(=O)sc2cccc(Cl)c21
SELFIES: [O][=C][Branch1][C][O-1][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring1][O]
InChI: InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)/p-1
Topological polar surface area: 85.7
XLogP: 2.7
The molecule is a ketoaldonic acid and a hexonic acid. It derives from a L-fuconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-fuconate.
IUPAC name: (4S,5S)-4,5-dihydroxy-2-oxohexanoic acid
SMILES: C[C@H](O)[C@@H](O)CC(=O)C(=O)O
SELFIES: [C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/t3-,4-/m0/s1
Topological polar surface area: 94.8
XLogP: -1.3
The molecule is an amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It derives from an alpha-D-mannose.
IUPAC name: (2S)-N-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5S,6R)-5-[[(2S)-2,4-dihydroxybutanoyl]amino]-3-[(2R,3S,4S,5S,6R)-5-[[(2S)-2,4-dihydroxybutanoyl]amino]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl]-2,4-dihydroxybutanamide
SMILES: CO[C@@H]1[C@@H](O[C@@H]2[C@@H](O[C@H]3[C@@H](O)[C@H](N=C(O)[C@@H](O)CCO)[C@@H](C)O[C@@H]3O)O[C@H](C)[C@@H](N=C(O)[C@@H](O)CCO)[C@@H]2O)O[C@H](C)[C@@H](N=C(O)[C@@H](O)CCO)[C@@H]1O
SELFIES: [C][O][C@@H1][C@@H1][Branch2][Branch1][=C][O][C@@H1][C@@H1][Branch2][Ring1][#C][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=N][N][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][C][O][C@@H1][Branch1][C][C][O][C@@H1][Ring1][S][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][=N][N][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][C][O][C@@H1][Ring2][Ring1][P][O][O][C@H1][Branch1][C][C][C@@H1][Branch1][=N][N][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][C][O][C@@H1][Ring2][Branch1][C][O]
InChI: InChI=1S/C31H55N3O19/c1-11-17(32-26(44)14(38)5-8-35)20(41)23(29(47)49-11)52-31-25(22(43)19(13(3)51-31)34-28(46)16(40)7-10-37)53-30-24(48-4)21(42)18(12(2)50-30)33-27(45)15(39)6-9-36/h11-25,29-31,35-43,47H,5-10H2,1-4H3,(H,32,44)(H,33,45)(H,34,46)/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,29+,30-,31-/m1/s1
Topological polar surface area: 345.0
XLogP: -6.6
The molecule is a phosphatidylglycerol(1-) that is the conjugate base of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol.
IUPAC name: 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(O)CO
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][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][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37?,38-/m1/s1
Topological polar surface area: 152.0
XLogP: 12.3
The molecule is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
SMILES: CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)O)[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring2][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Ring2][Ring1][Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C27H44N2O20/c1-8(32)28-15-11(35)4-27(26(42)43,48-22(15)17(37)12(36)7-44-10(3)34)49-23-19(39)14(6-31)46-25(20(23)40)47-21-16(29-9(2)33)24(41)45-13(5-30)18(21)38/h11-25,30-31,35-41H,4-7H2,1-3H3,(H,28,32)(H,29,33)(H,42,43)/t11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21+,22+,23-,24+,25-,27-/m0/s1
Topological polar surface area: 350.0
XLogP: -6.1
The molecule is mixture of 20% (1R)-cis- (CHEBI:39372) and 80% (1R)-trans- (CHEBI:39373) isomers. It has a role as a pyrethroid ester insecticide. It is a member of cyclopropanes and an imidazolidinone. It contains a (1R)-cis-imiprothrin and a (1R)-trans-imiprothrin. It derives from a chrysanthemic acid.
IUPAC name: (2,5-dioxo-3-prop-2-ynylimidazolidin-1-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILES: C#CCN1CC(=O)N(COC(=O)C2C(C=C(C)C)C2(C)C)C1=O
SELFIES: [C][#C][C][N][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C17H22N2O4/c1-6-7-18-9-13(20)19(16(18)22)10-23-15(21)14-12(8-11(2)3)17(14,4)5/h1,8,12,14H,7,9-10H2,2-5H3
Topological polar surface area: 66.9
XLogP: 2.1