introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxononadecyl group.
IUPAC name: 4-hydroxy-6-(13-methyl-2-oxononadecyl)pyran-2-one
SMILES: CCCCCCC(C)CCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
SELFIES: [C][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C25H42O4/c1-3-4-5-12-15-21(2)16-13-10-8-6-7-9-11-14-17-22(26)18-24-19-23(27)20-25(28)29-24/h19-21,27H,3-18H2,1-2H3
Topological polar surface area: 63.6
XLogP: 8.4
The molecule is a branched amino oligosaccharide comprising a linear trisaccharide of beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosaminyl residues all linked in sequence (1->4), to the mannosyl residue of which are connected branches consisting of N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl via (1->3) and (1->6) linkages respectively. It is an amino sugar, an amino oligosaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch2][Ring1][O][C@@H1][O][C@H1][Branch2][=Branch1][Ring1][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][O][C@H1][Branch1][Ring1][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][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=N][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@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][=Branch1][#Branch1][O][C@@H1][Ring2][#Branch1][S][O]
InChI: InChI=1S/C56H94N4O41/c1-13(68)57-25-35(78)43(21(9-65)88-49(25)86)96-51-27(59-15(3)70)36(79)45(23(11-67)93-51)98-54-42(85)46(99-56-48(40(83)32(75)20(8-64)92-56)101-50-26(58-14(2)69)34(77)29(72)17(5-61)89-50)33(76)24(95-54)12-87-55-47(39(82)31(74)19(7-63)91-55)100-52-28(60-16(4)71)37(80)44(22(10-66)94-52)97-53-41(84)38(81)30(73)18(6-62)90-53/h17-56,61-67,72-86H,5-12H2,1-4H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48+,49?,50+,51+,52+,53+,54+,55+,56-/m1/s1
Topological polar surface area: 700.0
XLogP: -16.0
The molecule is a decenoic acid having a cis- double bond at position 4. It is a decenoic acid and an omega-6 fatty acid. It is a conjugate acid of a cis-obtusilate.
IUPAC name: (Z)-dec-4-enoic acid
SMILES: CCCCC/C=C\CCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h6-7H,2-5,8-9H2,1H3,(H,11,12)/b7-6-
Topological polar surface area: 37.3
XLogP: 3.1
The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of erucic acid with ammonia. It is commonly used as a slip additive in the plastic manufacturing industry. It has a role as a human metabolite, a rat metabolite, a mammalian metabolite, a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from an erucic acid.
IUPAC name: (Z)-docos-13-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=N)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=N][O]
InChI: InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-
Topological polar surface area: 43.1
XLogP: 8.8
The molecule is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-octadecenoyloxy]octadecanoic acid.
IUPAC name: 12-[(Z)-octadec-9-enoyl]oxyoctadecanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/p-1/b14-13-
Topological polar surface area: 66.4
XLogP: 15.0
The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are docosanoyl and (11Z)-eicosenoyl respectively. It derives from a docosanoic acid and an (11Z)-icos-11-enoic acid.
IUPAC name: [(2R)-3-docosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
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@H1][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][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][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h21,23,48H,6-20,22,24-47H2,1-5H3/b23-21-/t48-/m1/s1
Topological polar surface area: 111.0
XLogP: 17.9
The molecule is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1
Topological polar surface area: 208.0
The molecule is trianion of UDP-6-sulfoquinovose arising from deprotonation of diphosphate and sulfonate OH groups; major species at pH 7.3. It derives from a quinovose. It is a conjugate base of an UDP-6-sulfoquinovose.
IUPAC name: [(2S,3S,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methanesulfonate
SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]2O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][=N][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@H1][O][C@H1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=N][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
Topological polar surface area: 343.0
XLogP: -7.9
The molecule is the isocyanate that is methane modified by a single isocyanato substituent. It has a role as an apoptosis inducer and an allergen.
IUPAC name: methylimino(oxo)methane
SMILES: CN=C=O
SELFIES: [C][N][=C][=O]
InChI: InChI=1S/C2H3NO/c1-3-2-4/h1H3
Topological polar surface area: 29.4
XLogP: 1.1
The molecule is the organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, obtained by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5 quinol form.
IUPAC name: 1-amino-4-[3-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfonatoanilino]-9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonate
SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(N=c3[nH]c(Cl)nc(=Nc4cccc(S(=O)(=O)[O-])c4)[nH]3)c2)c2c1C(O)c1ccccc1C2O
SELFIES: [N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch2][Branch1][O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch2][Ring2][Ring2][N][=C][NH1][C][Branch1][C][Cl][=N][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][NH1][Ring2][Ring1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Branch2][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][O]
InChI: InChI=1S/C29H24ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3
Topological polar surface area: 338.0
XLogP: 2.3
The molecule is a naphthoquinone compound having a 4-(4-chlorophenyl)cyclohexyl group at the 2-position and a hydroxy substituent at the 3-position. It has a role as an antimalarial, an antifungal agent, an EC 1.3.5.2 [dihydroorotate dehydrogenase (quinone)] inhibitor, an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and an EC 1.10.2.2 (quinol--cytochrome-c reductase) inhibitor. It is a member of monochlorobenzenes and a hydroxy-1,4-naphthoquinone.
IUPAC name: 3-[4-(4-chlorophenyl)cyclohexyl]-4-hydroxynaphthalene-1,2-dione
SMILES: O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1
SELFIES: [O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][N][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N]
InChI: InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2
Topological polar surface area: 54.4
XLogP: 5.2
The molecule is a glutamic acid derivative that is L-glutamic acid in which the two hydrogens on the amino group are substituted by a phthaloyl group. It is a member of phthalimides and a L-glutamic acid derivative. It derives from a phthalimide.
IUPAC name: (2S)-2-(1,3-dioxoisoindol-2-yl)pentanedioic acid
SMILES: O=C(O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
SELFIES: [O][=C][Branch1][C][O][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)/t9-/m0/s1
Topological polar surface area: 112.0
XLogP: 0.4
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether, a tetracyclic diterpenoid and a cyclic terpene ketone.
IUPAC name: (1R,10S,11S,14R)-14-ethoxy-4-hydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-8-one
SMILES: CCO[C@@H]1OC[C@@]2(C)CCC[C@@]13c1cc(O)c(C(C)C)cc1C(=O)C[C@@H]23
SELFIES: [C][C][O][C@@H1][O][C][C@@][Branch1][C][C][C][C][C][C@@][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C@@H1][Ring2][Ring1][Ring2][Ring1][#C]
InChI: InChI=1S/C22H30O4/c1-5-25-20-22-8-6-7-21(4,12-26-20)19(22)11-18(24)15-9-14(13(2)3)17(23)10-16(15)22/h9-10,13,19-20,23H,5-8,11-12H2,1-4H3/t19-,20+,21+,22-/m0/s1
Topological polar surface area: 55.8
XLogP: 4.2
The molecule is pantetheine 4'-phosphate with D (R) configuration at the 2' position. It has a role as a prosthetic group. It is a conjugate acid of a D-pantetheine 4'-phosphate(2-).
IUPAC name: [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate
SMILES: CC(C)(COP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS
SELFIES: [C][C][Branch1][C][C][Branch1][O][C][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]
InChI: InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
Topological polar surface area: 146.0
XLogP: -2.1
The molecule is an unsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It derives from a 9,11,15-octadecatrienoate. It is a conjugate base of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid.
IUPAC name: (Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoate
SMILES: CC/C=C\C[C@@H]1OC1=C/C=C\CCCCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@@H1][O][C][Ring1][Ring1][=C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14?/t16-/m0/s1
Topological polar surface area: 52.7
XLogP: 5.7
The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 14-methylpentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
IUPAC name: (E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-14-methylpentadec-2-enamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@@H]2O[C@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(O)nc4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2N=C(O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][=Branch1][Branch2][O][C@@H1][O][C@H1][Branch2][Ring1][#C][C][C@@H1][Branch1][C][O][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][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][N][=C][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch1][O]
InChI: InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/b15-13+/t22-,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1
Topological polar surface area: 306.0
XLogP: 0.8
The molecule is a member of the class of catechols that is catechol in which one of the hydrogens that is ortho to a hydroxy group has been replaced by an isopropyl group.
IUPAC name: 3-propan-2-ylbenzene-1,2-diol
SMILES: CC(C)c1cccc(O)c1O
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3
Topological polar surface area: 40.5
XLogP: 2.3
The molecule is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 3 and 4' have been replaced by methoxy groups. It is a component of bee glue and isolated from several plant species including Tanacetum microphyllum. It has a role as an anti-inflammatory agent, an antimycobacterial drug, an apoptosis inducer, an antineoplastic agent and a plant metabolite. It is a dihydroxyflavone and a dimethoxyflavone. It derives from a kaempferol.
IUPAC name: 5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][C][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3
Topological polar surface area: 85.2
XLogP: 2.5
The molecule is a hydroxamic acid anion obtained by deprotonation of the three hydroxamic acid groups of coelichelin. It has a role as a siderophore and a bacterial metabolite. It is a conjugate base of a coelichelin.
IUPAC name: (2S)-2-[[(2R)-2-amino-5-[formyl(oxido)amino]pentanoyl]amino]-5-[[(2R,3R)-2-[[(2R)-2-amino-5-[formyl(oxido)amino]pentanoyl]amino]-3-hydroxybutanoyl]-oxidoamino]pentanoic acid
SMILES: C[C@@H](O)[C@@H](N=C(O)[C@H](N)CCCN([O-])C=O)C(=O)N([O-])CCC[C@H](N=C(O)[C@H](N)CCCN([O-])C=O)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][C][C][N][Branch1][C][O-1][C][=O][C][=Branch1][C][=O][N][Branch1][C][O-1][C][C][C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][C][C][N][Branch1][C][O-1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H36N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/q-3/t13-,14-,15-,16+,17-/m1/s1
Topological polar surface area: 298.0
XLogP: -6.8
The molecule is zwitterionic form of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine.
IUPAC name: (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-azaniumyl-4-oxobutanoate
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: 196.0
XLogP: -5.0
The molecule is an organic cation that is the conjugate acid of pseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pseudooxynicotine.
IUPAC name: methyl-(4-oxo-4-pyridin-3-ylbutyl)azanium
SMILES: C[NH2+]CCCC(=O)c1cccnc1
SELFIES: [C][NH2+1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1
Topological polar surface area: 46.6
XLogP: 0.3
The molecule is a phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 is oleoyl. It is a phosphatidylethanolamine and a (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.
IUPAC name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-
Topological polar surface area: 128.0
XLogP: 2.5
The molecule is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has been isolated from Taxus baccata. It is used as an intermediate in the synthesis of plasticisers, resins, pharmaceuticals, etc. It has a role as a bacterial metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hydroxybenzoate.
IUPAC name: 3-hydroxybenzoic acid
SMILES: O=C(O)c1cccc(O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
Topological polar surface area: 57.5
XLogP: 1.5
The molecule is a 3-oxo Delta(4)-steroid that is campest-4-en-3-one bearing an additional 22S-hydroxy substituent. It is a 22-hydroxy steroid, a 3-oxo-Delta(4) steroid and a brassinosteroid. It derives from a hydride of a campestane.
IUPAC name: (8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22+,23-,24+,25+,26+,27+,28-/m1/s1
Topological polar surface area: 37.3
XLogP: 7.4
The molecule is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a trisaccharide derivative.
IUPAC name: N-[(2R,3S,4S,5S,6R)-5-[(2R,3S,4R,5S,6R)-5-(5-aminopentoxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-[(2S,3S,4S,5R,6R)-5-formamido-3-hydroxy-2-methoxy-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl]formamide
SMILES: CO[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](OCCCCCN)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch2][Ring2][=C][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Branch2][O][C][C][C][C][C][N][C@H1][Branch1][C][O][C@@H1][Ring1][#C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C26H47N3O13/c1-12-15(28-10-30)17(32)23(26(39-12)41-22-16(29-11-31)13(2)38-24(36-4)20(22)35)42-25-19(34)18(33)21(14(3)40-25)37-9-7-5-6-8-27/h10-26,32-35H,5-9,27H2,1-4H3,(H,28,30)(H,29,31)/t12-,13-,14-,15-,16-,17+,18-,19+,20+,21-,22+,23+,24+,25-,26-/m1/s1
Topological polar surface area: 230.0
XLogP: -3.0