introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH and carboxy groups of 3-ADP-2-phosphoglyceric acid; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-ADP-2-phosphoglyceric acid.
IUPAC name: 3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-phosphonatooxypropanoate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OCC(OP(=O)([O-])[O-])C(=O)[O-])[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-5/t5-,6?,8-,9-,12-/m1/s1
Topological polar surface area: 340.0
XLogP: -5.9
The molecule is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as oleoyl (9Z-octadecaenoyl). It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] octadecanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC
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@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37H,3-16,18,20-36H2,1-2H3,(H2,42,43,44)/b19-17-/t37-/m1/s1
Topological polar surface area: 119.0
XLogP: 14.2
The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and allyl alcohol. It derives from an allyl alcohol and an UTP.
IUPAC name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(prop-2-enoxy)phosphoryl] hydrogen phosphate
SMILES: C=CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@H](O)[C@@H]1O
SELFIES: [C][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][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]
InChI: InChI=1S/C12H19N2O15P3/c1-2-5-25-30(19,20)28-32(23,24)29-31(21,22)26-6-7-9(16)10(17)11(27-7)14-4-3-8(15)13-12(14)18/h2-4,7,9-11,16-17H,1,5-6H2,(H,19,20)(H,21,22)(H,23,24)(H,13,15,18)/t7-,9-,10-,11-/m1/s1
Topological polar surface area: 248.0
XLogP: -4.6
The molecule is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-trihomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxytrihomomethioninate. It is a conjugate base of a N-hydroxy-L-trihomomethionine.
IUPAC name: (2S)-2-(hydroxyamino)-7-methylsulfanylheptanoate
SMILES: CSCCCCC[C@H](NO)C(=O)[O-]
SELFIES: [C][S][C][C][C][C][C][C@H1][Branch1][Ring1][N][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/p-1/t7-/m0/s1
Topological polar surface area: 97.7
XLogP: -0.6
The molecule is a member of the calss of benzofurans that is a homodimer of para-coumarylagmatine where a hydroxy group of one molecule has reacted across the other molecule's ethene double bond to combine the two molecules and form a furan ring. It has a role as a metabolite and an adrenergic antagonist. It is a member of benzofurans, a member of guanidines, a member of phenols, a dicarboxylic acid diamide and an aromatic ether. It derives from a p-coumaroylagmatine.
IUPAC name: (2S,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
SMILES: N=C(N)NCCCCN=C(O)/C=C/c1ccc2c(c1)[C@H](C(O)=NCCCCNC(=N)N)[C@@H](c1ccc(O)cc1)O2
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][N][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][S][C][Branch1][C][O][=N][C][C][C][C][N][C][=Branch1][C][=N][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/b12-6+/t24-,25+/m0/s1
Topological polar surface area: 217.0
XLogP: 0.1
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-Cys(IAN). It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-Cys(IAN).
IUPAC name: (2R)-2-azaniumyl-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoate
SMILES: N#CC(SC[C@H](N)C(=O)O)c1c[nH]c2ccccc12
SELFIES: [N][#C][C][Branch1][N][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1
Topological polar surface area: 133.0
XLogP: -0.5
The molecule is a member of the class of tetrahydropterins that is 2-amino-6-(1,2,3-trihydroxypropyl)-5,6,7,8-tetrahydropteridin-4-one carrying four additional hydroxy substituents at positions 5, 6, 7 and 8. It is a tetrahydropterin and a member of neopterins.
IUPAC name: 2-amino-5,6,7,8-tetrahydroxy-6-(1,2,3-trihydroxypropyl)-3,7-dihydropteridin-4-one
SMILES: N=c1nc(O)c2c([nH]1)N(O)C(O)C(O)(C(O)C(O)CO)N2O
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][N][Ring1][S][O]
InChI: InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18)
Topological polar surface area: 216.0
XLogP: -3.3
The molecule is a carboxamidine that is benzene carrying an amidino group. It has a role as a serine protease inhibitor. It is a member of benzenes and a carboxamidine. It derives from a benzoic acid.
IUPAC name: benzenecarboximidamide
SMILES: N=C(N)c1ccccc1
SELFIES: [N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
Topological polar surface area: 49.9
XLogP: 0.7
The molecule is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aR-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It is an aphid sex pheromone and cat attractant, and exhibits antibacterial, antifungal, and analgesic properties. It has a role as a pheromone, a plant metabolite, an insect attractant, an analgesic, an insect repellent, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran.
IUPAC name: (4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
SMILES: CC1=COC(=O)[C@H]2[C@@H]1CC[C@@H]2C
SELFIES: [C][C][=C][O][C][=Branch1][C][=O][C@H1][C@@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][Branch1][C]
InChI: InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1
Topological polar surface area: 26.3
XLogP: 1.9
The molecule is a dihydroxybenzenesulfonic acid that is resorcinol in which a hydrogen para- to one of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.
IUPAC name: 2,4-dihydroxybenzenesulfonic acid
SMILES: O=S(=O)(O)c1ccc(O)cc1O
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C6H6O5S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)
Topological polar surface area: 103.0
XLogP: -0.1
The molecule is a sulfone produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a sulfone, an enoate ester and a lactam.
IUPAC name: [8-oxo-8-[(2,2,5-trioxo-4H-dithiolo[4,3-b]pyrrol-6-yl)amino]octyl] (E,4R)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-4-hydroxy-3-methylbut-2-enoate
SMILES: C/C(=C\C(=O)OCCCCCCCC(O)=NC1=C2SS(=O)(=O)C=C2N=C1O)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
SELFIES: [C][/C][=Branch2][Ring2][=Branch1][=C][\C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][=C][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Ring1][#Branch1][N][=C][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][O][C][C@H1][Branch1][=N][C][/C][=C][/C@@H1][Branch1][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#C][O]
InChI: InChI=1S/C30H44N2O11S2/c1-17(19(3)33)10-9-11-20-15-43-28(27(38)26(20)37)25(36)18(2)14-23(35)42-13-8-6-4-5-7-12-22(34)32-24-29-21(31-30(24)39)16-45(40,41)44-29/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1
Topological polar surface area: 243.0
XLogP: 1.1
The molecule is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at C-4 and C-8. It has a role as a metabotropic glutamate receptor agonist, an iron chelator, a vesicular glutamate transport inhibitor and an animal metabolite. It is a quinolinemonocarboxylic acid and a dihydroxyquinoline. It is a conjugate acid of a xanthurenate.
IUPAC name: 8-hydroxy-4-oxo-1H-quinoline-2-carboxylic acid
SMILES: O=C(O)c1cc(O)c2cccc(O)c2n1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=N][Ring1][N]
InChI: InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
Topological polar surface area: 86.6
XLogP: 0.9
The molecule is a phenethylamine alkaloid that is tyramine in which one of the amino hydrogens has been replaced by a 3,4-dihydroxybenzyl group. It has a role as a plant metabolite. It is a phenethylamine alkaloid, a polyphenol, a secondary amino compound and a member of catechols. It derives from a tyramine. It is a conjugate base of a norbelladine(1+).
IUPAC name: 4-[[2-(4-hydroxyphenyl)ethylamino]methyl]benzene-1,2-diol
SMILES: Oc1ccc(CCNCc2ccc(O)c(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2
Topological polar surface area: 72.7
XLogP: 2.2
The molecule is an antifungal macrolactone antibiotic, obtained from Diheterospora chlamydosporia and Chaetomium chiversii that inhibits protein tyrosine kinase and heat shock protein 90 (Hsp90). It has a role as a tyrosine kinase inhibitor, an antifungal agent and a metabolite. It is a macrolide antibiotic, an epoxide, an enone, a cyclic ketone, a member of phenols and a member of monochlorobenzenes.
IUPAC name: (4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
SMILES: C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
SELFIES: [C][C@@H1][C][C@H1][O][C@@H1][Ring1][Ring1][/C][=C][\C][=C][\C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
Topological polar surface area: 96.4
XLogP: 3.4
The molecule is the intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III in which four methyl groups have been introduced at positions 2, 7, 17 and 20 of the tetrapyrrole framework, together with ring contraction of the framework forming a bond between C-1 and C-19, leaving C-20 as part of an acetyl group bonded to C-1. It is a conjugate acid of a precorrin-4(8-).
IUPAC name: 3-[(2S,3S,4Z,7S,17R)-1-acetyl-8,13,17-tris(2-carboxyethyl)-2,7,12,18-tetrakis(carboxymethyl)-2,7,17-trimethyl-10,15,21,23-tetrahydro-3H-corrin-3-yl]propanoic acid
SMILES: CC(=O)C12N/C(=C\C3=NC(=C(CCC(=O)O)[C@]3(C)CC(=O)O)Cc3[nH]c(c(CCC(=O)O)c3CC(=O)O)CC3=NC1=C(CC(=O)O)[C@@]3(C)CCC(=O)O)[C@@H](CCC(=O)O)[C@]2(C)CC(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][N][/C][=Branch2][#Branch1][Branch1][=C][\C][=N][C][=Branch2][Ring1][#Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring1][#Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][C][=N][C][Ring2][Ring2][=Branch1][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@][Ring2][Branch1][=Branch2][Branch1][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-17-/t24-,41-,42+,43+,44?/m1/s1
Topological polar surface area: 368.0
XLogP: -2.0
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and a cinnamate ester.
IUPAC name: [(1R,3E,5R,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate
SMILES: C/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)/C=C/c2ccccc2)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C
SELFIES: [C][/C][=C][\C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][C@][Ring1][#Branch1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C@@H1][C@H1][Branch1][=Branch1][C][C][Ring2][Ring1][=N][C][Ring1][Branch1][Branch1][C][C][C]
InChI: InChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(32)29(17-20(3)26(31)24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,31H,11,13,17H2,1-5H3/b14-12+,18-15+,19-16+/t20-,22-,23+,24-,26-,29+/m0/s1
Topological polar surface area: 63.6
XLogP: 5.8
The molecule is an aromatic ketone that is propiophenone in which one of the hydrogens alpha- to the carbonyl is substituted by a diethylamino group. A central stimulant and indirect-acting sympathomimetic, it is an appetite depressant and is used as the hydrochloride as an anoretic in the short term management of obesity. It has a role as an appetite depressant. It is a tertiary amine and an aromatic ketone. It derives from a propiophenone.
IUPAC name: 2-(diethylamino)-1-phenylpropan-1-one
SMILES: CCN(CC)C(C)C(=O)c1ccccc1
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
Topological polar surface area: 20.3
XLogP: 2.8
The molecule is the methyl ester of (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid (ecgonone). It is a tropane alkaloid, a cyclic ketone, a methyl ester, an organic heterobicyclic compound and a tertiary amino compound. It is a conjugate base of an ecgononium methyl ester(1+).
IUPAC name: methyl (1R,2R,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILES: COC(=O)[C@H]1C(=O)C[C@@H]2CC[C@H]1N2C
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][C][=Branch1][C][=O][C][C@@H1][C][C][C@H1][Ring1][Branch2][N][Ring1][Branch1][C]
InChI: InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/t6-,7+,9+/m0/s1
Topological polar surface area: 46.6
XLogP: 0.5
The molecule is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroperoxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, an unsaturated fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of an (8E,10S)-10-hydroperoxy-8-octadecenoic acid.
IUPAC name: (E,10S)-10-hydroperoxyoctadec-8-enoate
SMILES: CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)[O-])OO
SELFIES: [C][C][C][C][C][C][C][C][C@@H1][Branch1][=C][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/p-1/b15-12+/t17-/m0/s1
Topological polar surface area: 69.6
XLogP: 6.5
The molecule is a lignan that consists of a 3,4-dimethyloxolane ring substituted by 4-hydroxyphenyl groups at positions 2 and 5 respectively (the 2R,3R,4S,5S-stereoisomer). Isolated from the roots of Krameria lappacea, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a lignan, a member of oxolanes and a member of phenols.
IUPAC name: 4-[(2R,3R,4S,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenol
SMILES: C[C@@H]1[C@H](C)[C@@H](c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1
SELFIES: [C][C@@H1][C@H1][Branch1][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@H1][Ring1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18+
Topological polar surface area: 49.7
XLogP: 3.8
The molecule is a phosphate monoester dianion obtained by deprotonation of the phosphate OH groups of mannose-1D-myo-inositol 1-phosphate; major species at pH 7.3. It is a conjugate base of a mannose-1D-myo-inositol 1-phosphate.
IUPAC name: [(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] phosphate
SMILES: O=P([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
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][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]
InChI: InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1
Topological polar surface area: 253.0
XLogP: -6.6
The molecule is the lipid IVA oxoanion that is (KDO)-lipid IVA(5-) phosphorylated at the 4 position on the KDO moiety; protonated to pH 7.3. It derives from a (KDO)-lipid IVA(5-).
IUPAC name: (2R,4R,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonatooxyoxan-2-yl]methoxy]-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-3-phosphonatooxyoxan-2-yl]methoxy]-4-phosphonatooxyoxane-2-carboxylate
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@H]1OP(=O)([O-])[O-]
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][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][=Branch1][Branch2][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Ring2][=N][O][O][C@H1][Branch2][Ring2][=Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring1][C@H1][Ring2][#Branch1][N][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1
Topological polar surface area: 576.0
XLogP: 11.6
The molecule is an N-acylglycine whose structure comprises a glycine core carrying an N-(4-{hydroxy[(4-nitrobenzyl)oxy]phosphoryl}butanoyl) substituent. It is an organic phosphonate, a C-nitro compound and a N-acylglycine.
IUPAC name: 2-[4-[hydroxy-[(4-nitrophenyl)methoxy]phosphoryl]butanoylamino]acetic acid
SMILES: O=C(O)CN=C(O)CCCP(=O)(O)OCc1ccc([N+](=O)[O-])cc1
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)
Topological polar surface area: 159.0
XLogP: -0.5
The molecule is a polyprenylnaphthohydroquinone that is naphthalene-1,4-diol having a polyprenyl substituent of unspecified chain-length at the 2-position. It is a polyprenylhydroquinone and a naphthohydroquinone.
IUPAC name: 2-(3-methylbut-2-enyl)naphthalene-1,4-diol
SMILES: CC(C)=CCc1cc(O)c2ccccc2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O]
InChI: InChI=1S/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9,16-17H,8H2,1-2H3
Topological polar surface area: 40.5
XLogP: 4.4
The molecule is a hydrochloride resulting from the reaction of 1,2,dimethylhydrazine with 2 mol eq. of hydrogen chloride. It contains a 1,2-dimethylhydrazine(2+).
IUPAC name: 1,2-dimethylhydrazine;dihydrochloride
SMILES: CNNC.Cl.Cl
SELFIES: [C][N][N][C].[Cl].[Cl]
InChI: InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H
Topological polar surface area: 24.1