introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a trianionic form of UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine having anionic carboxylic acid and diphosphate groups and a protonated primary amino group (at the side-chain of the lysine residue; major species at pH7.3. It is a nucleotide-sugar oxoanion and a dicarboxylic acid anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysine.
IUPAC name: (2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxylatobutanoyl]amino]-6-azaniumylhexanoate
SMILES: CC([O-])=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC([O-])=N[C@@H](CCCCN)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33?/m0/s1
Topological polar surface area: 490.0
XLogP: -8.8
The molecule is an amino disaccharide composed of 3-sulfated beta-D-galactose and N-acetyl-alpha-D-galactosaminyl residues in beta-(1->3) linkage. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.
IUPAC name: [(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](O)[C@@H](CO)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H25NO14S/c1-4(18)15-7-11(8(19)5(2-16)26-13(7)22)28-14-10(21)12(29-30(23,24)25)9(20)6(3-17)27-14/h5-14,16-17,19-22H,2-3H2,1H3,(H,15,18)(H,23,24,25)/t5-,6-,7-,8+,9+,10-,11-,12+,13+,14+/m1/s1
Topological polar surface area: 250.0
XLogP: -4.6
The molecule is an elemental molecule with formula O3. An explosive, pale blue gas (b.p. -112鈩? that has a characteristic, pleasant odour, it is continuously produced in the upper atmosphere by the action of solar ultraviolet radiation on atmospheric oxygen. It is an antimicrobial agent used in the production of bottled water, as well as in the treatment of meat, poultry and other foodstuffs. It has a role as a member of greenhouse gas, a disinfectant, a tracer, an electrophilic reagent, a mutagen, an oxidising agent and an antiseptic drug. It is a member of reactive oxygen species, an elemental molecule, a triatomic oxygen and a gas molecular entity.
IUPAC name: ozone
SMILES: O=[O+][O-]
SELFIES: [O][=O+1][O-1]
InChI: InChI=1S/O3/c1-3-2
Topological polar surface area: 41.1
XLogP: -1.7
The molecule is a dicarboxylic acid monoanion. It derives from a malonate(1-). It is a conjugate base of an oxomalonic acid. It is a conjugate acid of an oxomalonate(2-).
IUPAC name: 3-hydroxy-2,3-dioxopropanoate
SMILES: O=C([O-])C(=O)C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-1
Topological polar surface area: 94.5
XLogP: 0.8
The molecule is a dicarboxylic acid dianion obtained by removal of a proton from both carboxy groups of (2S)-2-isopropyl-3-oxosuccinic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a succinate(2-). It is a conjugate base of a (2S)-2-isopropyl-3-oxosuccinic acid.
IUPAC name: (3S)-2-oxo-3-propan-2-ylbutanedioate
SMILES: CC(C)[C@H](C(=O)[O-])C(=O)C(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1
Topological polar surface area: 97.3
XLogP: 2.0
The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5 and methoxy groups at positions 6 and 7 respectively. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, an aromatic ether and a member of phenols. It derives from a chromone.
IUPAC name: 5-hydroxy-6,7-dimethoxychromen-4-one
SMILES: COc1cc2occc(=O)c2c(O)c1OC
SELFIES: [C][O][C][=C][C][O][C][=C][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][N][O][C]
InChI: InChI=1S/C11H10O5/c1-14-8-5-7-9(6(12)3-4-16-7)10(13)11(8)15-2/h3-5,13H,1-2H3
Topological polar surface area: 65.0
XLogP: 1.7
The molecule is a dihydroxyflavone that is chrysin substituted by prenyl groups at positions 6 and 8 respectively. It is a 7-hydroxyflavonol and a dihydroxyflavone. It derives from a chrysin.
IUPAC name: 5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2-phenylchromen-4-one
SMILES: CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccccc3)cc(=O)c2c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C25H26O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,14,27-28H,12-13H2,1-4H3
Topological polar surface area: 66.8
XLogP: 6.9
The molecule is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide.
IUPAC name: 3-(4-bromophenyl)prop-2-enyl-[2-(isoquinolin-2-ium-5-ylsulfonylamino)ethyl]azanium
SMILES: O=S(=O)(NCC[NH2+]CC=Cc1ccc(Br)cc1)c1cccc2c[nH+]ccc12
SELFIES: [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][NH2+1][C][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][NH1+1][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/p+2
Topological polar surface area: 85.3
XLogP: 3.6
The molecule is an organic sulfate that is the 3-O-sulfate derivative of trans-resveratrol. It has a role as a xenobiotic metabolite. It is a stilbenol and an organic sulfate. It derives from a trans-resveratrol.
IUPAC name: [3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] hydrogen sulfate
SMILES: O=S(=O)(O)Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][S]
InChI: InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)20-21(17,18)19/h1-9,15-16H,(H,17,18,19)/b2-1+
Topological polar surface area: 112.0
XLogP: 2.5
The molecule is a member of the class of pyranopyrroles with formula C18H23NO5, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole, a primary alcohol and a cyclic ketone.
IUPAC name: 3-hydroxy-7-(hydroxymethyl)-6-methyl-2-[(1E,3E)-nona-1,3-dienyl]-7H-pyrano[2,3-c]pyrrole-4,5-dione
SMILES: CCCCC/C=C/C=C/c1oc2c(c(=O)c1O)C(=O)N(C)C2CO
SELFIES: [C][C][C][C][C][/C][=C][/C][=C][/C][O][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][=Ring1][#Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][O][C][O]
InChI: InChI=1S/C18H23NO5/c1-3-4-5-6-7-8-9-10-13-15(21)16(22)14-17(24-13)12(11-20)19(2)18(14)23/h7-10,12,20-21H,3-6,11H2,1-2H3/b8-7+,10-9+
Topological polar surface area: 87.1
XLogP: 2.3
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#23. It derives from an oscr#23. It is a conjugate acid of an oscr#23-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] (E)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradec-2-enethioate
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCC/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]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch2][Branch1][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][C@H1][Branch1][C][O][C][C@H1][Ring2][=Branch1][#Branch1][O]
InChI: InChI=1S/C41H70N7O21P3S/c1-26-27(49)21-28(50)40(66-26)63-19-14-12-10-8-6-4-5-7-9-11-13-15-31(52)73-20-18-43-30(51)16-17-44-38(55)35(54)41(2,3)23-65-72(61,62)69-71(59,60)64-22-29-34(68-70(56,57)58)33(53)39(67-29)48-25-47-32-36(42)45-24-46-37(32)48/h13,15,24-29,33-35,39-40,49-50,53-54H,4-12,14,16-23H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/b15-13+/t26-,27+,28+,29+,33+,34+,35-,39+,40+/m0/s1
Topological polar surface area: 448.0
XLogP: -1.2
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-(2,4-dichlorophenoxy)propanoic acid with the amino group of 2-amino-2,3-dimethylbutanenitrile. It is a monocarboxylic acid amide, a dichlorobenzene, a nitrile and an aromatic ether.
IUPAC name: N-(2-cyano-3-methylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
SMILES: CC(Oc1ccc(Cl)cc1Cl)C(O)=NC(C)(C#N)C(C)C
SELFIES: [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][O][=N][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Branch1][C][C][C]
InChI: InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)
Topological polar surface area: 62.1
XLogP: 4.5
The molecule is a member of the xanthone family that is bellidin substituted with a methyl group at O-3. A natural product found particularly in Swertia chirata and Gentianella campestris. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a hypoglycemic agent and a metabolite. It is a member of xanthones and a polyphenol. It derives from a bellidin.
IUPAC name: 1,5,8-trihydroxy-3-methoxyxanthen-9-one
SMILES: COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring1][=N][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3
Topological polar surface area: 96.2
XLogP: 2.4
The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(2-).
IUPAC name: [(2R,3S,4S,5S,6S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)C(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]1O[C@@H]1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[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][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][#Branch1][C][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@@H1][O][C@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][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/C60H117NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-41(63)59(77)61-39(43(64)40(62)35-33-31-29-27-25-16-14-12-10-8-6-4-2)37-82-88(78,79)87-58-54(75)50(71)49(70)53(74)57(58)85-60-55(76)45(66)44(65)42(84-60)38-83-89(80,81)86-56-51(72)47(68)46(67)48(69)52(56)73/h39-58,60,62-76H,3-38H2,1-2H3,(H,61,77)(H,78,79)(H,80,81)/t39-,40?,41?,42+,43-,44+,45-,46?,47-,48+,49+,50+,51+,52+,53-,54+,55-,56?,57+,58+,60-/m0/s1
Topological polar surface area: 463.0
XLogP: 6.1
The molecule is an N(6)-acyl-L-lysine where the N(6)-acyl group is specified as acetyl. It has a role as a human metabolite. It is a N(6)-acyl-L-lysine and an acetyl-L-lysine. It is a tautomer of a N(6)-acetyl-L-lysine zwitterion.
IUPAC name: (2S)-6-acetamido-2-aminohexanoic acid
SMILES: CC(O)=NCCCC[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
Topological polar surface area: 92.4
XLogP: -2.8
The molecule is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and tetracosanoyl respectively. It is a phosphatidylcholine 38:0 and a tetradecanoate ester. It derives from a tetracosanoic acid.
IUPAC name: [(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)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][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][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/C46H92NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1
Topological polar surface area: 111.0
XLogP: 16.7
The molecule is a glycosylgalactose consisting of alpha-D-glucopyranose and D-galactopyranose joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-D-glucose and a D-galactose.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10+,11?,12-/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is a polymeric complex of zinc with the propylene 1,2-bis(dithiocarbamate) anionic ligand. A fungicide, it is used to control a wide range of fungal diseases, including downy mildew, brown rot, black rot, red fire, leaf spot, and blight in crops such as grapes, tomatoes, potatoes, berries, citrus, rice and tea. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt, a macromolecule and a zinc coordination entity. It contains a propylene 1,2-bis(dithiocarbamate).
IUPAC name: zinc;N-[1-(sulfidocarbothioylamino)propan-2-yl]carbamodithioate
SMILES: CC(CN=C([S-])[S-])N=C(S)S.[Zn+2]
SELFIES: [C][C][Branch1][Branch2][C][N][=C][Branch1][C][S-1][S-1][N][=C][Branch1][C][S][S].[Zn+2]
InChI: InChI=1S/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2
Topological polar surface area: 90.2
The molecule is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a conazole fungicide and a triazole fungicide.
IUPAC name: 2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
SMILES: CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][O][C][N][C][=N][C][=N][Ring1][Branch1]
InChI: InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3
Topological polar surface area: 50.9
XLogP: 4.1
The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoylglycerone 3-phosphate.
IUPAC name: (3-hexadecanoyloxy-2-oxopropyl) phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]
SELFIES: [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-1][O-1]
InChI: InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2
Topological polar surface area: 116.0
XLogP: 5.3
The molecule is a benzoate ester obtained by the formal condensation of benzoic acid with tert-butanol. It is a benzoate ester and a tert-butyl ester. It derives from a benzoic acid.
IUPAC name: tert-butyl benzoate
SMILES: CC(C)(C)OC(=O)c1ccccc1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
Topological polar surface area: 26.3
XLogP: 2.8
The molecule is a glycophytoceramide having a 4-O-[3-(4-methoxyphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[3-(4-methoxyphenyl)propoxy]oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCCCc2ccc(OC)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](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][Ring2][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][P][O][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C60H111NO10/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-42-55(64)61-52(56(65)53(63)41-37-35-33-31-29-17-15-13-11-9-7-5-2)49-70-60-58(67)57(66)59(54(48-62)71-60)69-47-39-40-50-43-45-51(68-3)46-44-50/h43-46,52-54,56-60,62-63,65-67H,4-42,47-49H2,1-3H3,(H,61,64)/t52-,53+,54+,56-,57+,58+,59-,60-/m0/s1
Topological polar surface area: 167.0
XLogP: 18.3
The molecule is an O-acylcarnitine having octanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and an octanoate ester.
IUPAC name: 3-octanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3
Topological polar surface area: 66.4
XLogP: 3.4
The molecule is a monocarboxylic acid anion that is the conjugate base of propionylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a propionylglycine.
IUPAC name: 2-(propanoylamino)acetate
SMILES: CCC([O-])=NCC(=O)O
SELFIES: [C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c1-2-4(7)6-3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1
Topological polar surface area: 69.2
XLogP: 0.3
The molecule is an isothiocyanate that is 1-isothiocyanatopropane in which a hydrogen at position 3 has been replaced by a methylsulfinyl group. A glucosinolate hydrolysis product found in many members of the Brassicaceae family, it is a quorum-sensing inhibitor (QSI) of the bacterial pathogen Pseudomonas aeruginosa. It has a role as a quorum sensing inhibitor, a plant metabolite and an apoptosis inducer. It is a sulfoxide and an isothiocyanate.
IUPAC name: 1-isothiocyanato-3-methylsulfinylpropane
SMILES: CS(=O)CCCN=C=S
SELFIES: [C][S][=Branch1][C][=O][C][C][C][N][=C][=S]
InChI: InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
Topological polar surface area: 80.7
XLogP: 1.0
The molecule is a dieter that is 1-pentoxyethane substituted by an ethoxy group at position 1. It has a role as a metabolite.
IUPAC name: 1-(1-ethoxyethoxy)pentane
SMILES: CCCCCOC(C)OCC
SELFIES: [C][C][C][C][C][O][C][Branch1][C][C][O][C][C]
InChI: InChI=1S/C9H20O2/c1-4-6-7-8-11-9(3)10-5-2/h9H,4-8H2,1-3H3
Topological polar surface area: 18.5
XLogP: 2.6