introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a straight-chain, C18 polyunsaturated fatty acid having four conjugated C#C bonds at positions 9, 11, 13 and 15 as well as an (S)-hydroxy group at position 17. It has a role as an antimalarial, an antineoplastic agent and an antiviral agent. It is a tetrayne, a long-chain fatty acid, an acetylenic fatty acid, a straight-chain fatty acid and a hydroxy polyunsaturated fatty acid.
IUPAC name: (17S)-17-hydroxyoctadeca-9,11,13,15-tetraynoic acid
SMILES: C[C@H](O)C#CC#CC#CC#CCCCCCCCC(=O)O
SELFIES: [C][C@H1][Branch1][C][O][C][#C][C][#C][C][#C][C][#C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H20O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h17,19H,4,6,8,10,12,14,16H2,1H3,(H,20,21)/t17-/m0/s1
Topological polar surface area: 57.5
XLogP: 3.7
The molecule is tetraanion of coenzyme A. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a coenzyme A.
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-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-])=NCCS
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]
InChI: InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-4/t11-,14-,15-,16+,20-/m1/s1
Topological polar surface area: 359.0
XLogP: -6.1
The molecule is a class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.5 +-3.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is an acetate ester, a class I yanuthone and a tertiary amine. It derives from a yanuthone K.
IUPAC name: [(1R,6R)-6-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
SMILES: CC(=O)OC1C(C)=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)O)O[C@H]12
SELFIES: [C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C@][Branch2][Ring1][=Branch2][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][O][C@H1][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring1]
InChI: InChI=1S/C24H36O5/c1-16(11-8-13-23(5,6)27)9-7-10-17(2)12-14-24-20(26)15-18(3)21(22(24)29-24)28-19(4)25/h9,12,15,21-22,27H,7-8,10-11,13-14H2,1-6H3/b16-9+,17-12+/t21?,22-,24+/m1/s1
Topological polar surface area: 76.1
XLogP: 3.9
The molecule is a dicarboxylic acid that is succinic acid substituted at position 2 by an acetamidomethylidene group and at position 3 by a hydroxymethyl group. It is a dicarboxylic acid, a primary alcohol and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 3-(acetamidomethylene)-2-(hydroxymethyl)succinate(2-).
IUPAC name: (2Z)-2-(acetamidomethylidene)-3-(hydroxymethyl)butanedioic acid
SMILES: CC(O)=N/C=C(\C(=O)O)C(CO)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][/C][=C][Branch1][=Branch1][\C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/b5-2-
Topological polar surface area: 124.0
XLogP: -1.4
The molecule is a glycosylmannose consisting of alpha-D-galactopyranose and beta-D-mannopyranose joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-galactose and a beta-D-mannose.
IUPAC name: (2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@@H1][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][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/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 naphthalenesulfonic acid that is the free acid form of the dye Sirius red F3B (the trisodium salt). It has a role as a fluorochrome and a histological dye. It is a member of naphthols, a member of azobenzenes, a bis(azo) compound, an aminonaphthalenesulfonic acid, a secondary amino compound and an aromatic ether. It is a conjugate acid of a Durazol blue 4R(3-).
IUPAC name: 4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILES: COc1cc(N=Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(C)cc1N=Nc1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][=Branch2][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][O][=C][Branch1][C][C][C][=C][Ring2][Ring1][N][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C34H27N5O12S3/c1-18-10-27(37-39-33-31(54(48,49)50)14-19-11-22(8-9-25(19)34(33)41)35-21-6-4-3-5-7-21)30(51-2)17-26(18)36-38-28-15-23(52(42,43)44)12-20-13-24(53(45,46)47)16-29(40)32(20)28/h3-17,35,40-41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)
Topological polar surface area: 299.0
XLogP: 5.4
The molecule is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 9,10-epoxy-17-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a 9,10-epoxyoctadecanoate. It is a conjugate base of a 9,10-epoxy-17-hydroxyoctadecanoic acid.
IUPAC name: 8-[3-(7-hydroxyoctyl)oxiran-2-yl]octanoate
SMILES: CC(O)CCCCCCC1OC1CCCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][O][C][C][C][C][C][C][C][O][C][Ring1][Ring1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H34O4/c1-15(19)11-7-5-6-9-13-17-16(22-17)12-8-3-2-4-10-14-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)/p-1
Topological polar surface area: 72.9
XLogP: 5.1
The molecule is a member of the class of xanthones that is a tetracyclic compound 1,2-dihydro-6H-furo[2,3-c]xanthen-6-one substituted by hydroxy groups at positions 5 and 10 and methyl groups at positions 1,1 and 2. It has been isolated from Calophyllum pauciflorum and Garcinia vieillardii. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an organic heterotetracyclic compound.
IUPAC name: 5,10-dihydroxy-1,1,2-trimethyl-2H-furo[2,3-c]xanthen-6-one
SMILES: CC1Oc2cc(O)c3c(=O)c4cccc(O)c4oc3c2C1(C)C
SELFIES: [C][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring1][N][=C][Ring1][P][C][Ring2][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C18H16O5/c1-8-18(2,3)14-12(22-8)7-11(20)13-15(21)9-5-4-6-10(19)16(9)23-17(13)14/h4-8,19-20H,1-3H3
Topological polar surface area: 76.0
XLogP: 4.1
The molecule is a galactose phosphate compound with undefined anomeric stereochemistry having L-configuration and the phosphate group at the 1-position. It has a role as a fundamental metabolite. It derives from a L-galactopyranose. It is a conjugate acid of a L-galactose 1-phosphate(2-).
IUPAC name: [(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)OC1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][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/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6?/m0/s1
Topological polar surface area: 157.0
XLogP: -3.8
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of CDP-D-ribulose. Major microspecies at pH 7.3. It is a conjugate base of a CDP-D-ribulose.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@@H](O)[C@@H](O)C(=O)CO)[C@@H](O)[C@H]2O)c([O-])n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring2][P][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C][Branch1][C][O-1][=N][Ring2][Ring1][P]
InChI: InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,7-8,10-13,18,20-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-2/t7-,8-,10+,11-,12-,13-/m1/s1
Topological polar surface area: 294.0
XLogP: -6.3
The molecule is a glycopeptide that is vancomycin substituted at position N-3'' by a 2-(decylamino)ethyl group and at position C-29 by a (phosphonomethyl)aminomethyl group. Used as its hydrochloride salt for treatment of adults with complicated skin and skin structure infections caused by bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It derives from a vancomycin.
IUPAC name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[2-(decylamino)ethylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(phosphonomethylamino)methyl]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
SMILES: CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](N=C(O)[C@@H](CC(C)C)NC)C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]5C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][N][C][C][N][C@@][Branch1][C][C][C][C@H1][Branch2][N][P][O][C@H1][C@H1][Branch2][O][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@@H1][Branch1][C][O][C@@H1][Branch1][P][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@H1][Ring2][Ring2][Ring2][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@H1][Branch2][Branch1][Branch1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][Branch1][N][C][N][C][P][=Branch1][C][=O][Branch1][C][O][O][C][Branch1][C][O][=C][Ring1][#C][C][=C][C][Ring2][Ring1][=C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring2][#Branch1][Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][S][O][O][C@@H1][Branch1][C][C][C@H1][Ring2][Branch2][#Branch2][O]
InChI: InChI=1S/C80H106Cl2N11O27P/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114)/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-/m0/s1
Topological polar surface area: 598.0
XLogP: -2.1
The molecule is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylpentadecanoic acid. It is a long-chain fatty acyl-CoA, a (2S)-2-methylacyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2S)-2-methylpentadecanoyl-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] (2S)-2-methylpentadecanethioate
SMILES: CCCCCCCCCCCCC[C@H](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@H1][Branch1][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C37H66N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,46-47H,5-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t25-,26+,29+,30+,31-,35+/m0/s1
Topological polar surface area: 389.0
XLogP: 1.7
The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptadecanoic acid, It has a role as a metabolite. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a heptadecanoic acid. It is a conjugate acid of a heptadecanoyl-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] heptadecanethioate
SMILES: CCCCCCCCCCCCCCCCC(=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][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t27-,31-,32-,33+,37-/m1/s1
Topological polar surface area: 389.0
XLogP: 2.2
The molecule is a glycosyloxyisoflavone that is genistein substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has a role as a plant metabolite. It is a disaccharide derivative, a gentiobioside, a glycosyloxyisoflavone and a hydroxyisoflavone. It derives from a genistein.
IUPAC name: 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch2][Ring2][#Branch2][O][C@@H1][O][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@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][=Branch2][Ring2][Ring1][=C]
InChI: InChI=1S/C27H30O15/c28-7-16-20(32)22(34)24(36)26(41-16)39-9-17-21(33)23(35)25(37)27(42-17)40-12-5-14(30)18-15(6-12)38-8-13(19(18)31)10-1-3-11(29)4-2-10/h1-6,8,16-17,20-30,32-37H,7,9H2/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
Topological polar surface area: 245.0
XLogP: -1.3
The molecule is a stilbenoid that is piceatannol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a piceatannol.
IUPAC name: (2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][#C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
Topological polar surface area: 160.0
XLogP: 0.7
The molecule is a benzaldehyde that is salicylaldehyde which is substituted at position 6 by a (3R,4S,5E)-3,4-dihydroxyhepta-1,5-dien-1-yl group. It is a phytotoxic metabolite, isolated from the rice blast fungi Magnaporthe oryzae and Magnaporthe grisea. It has a role as a fungal metabolite. It is a heptaketide, a triol, a secondary allylic alcohol, a homoallylic alcohol, a member of benzaldehydes and a member of phenols.
IUPAC name: 2-[(1E,3R,4S,5E)-3,4-dihydroxyhepta-1,5-dienyl]-6-hydroxybenzaldehyde
SMILES: C/C=C/[C@H](O)[C@H](O)/C=C/c1cccc(O)c1C=O
SELFIES: [C][/C][=C][/C@H1][Branch1][C][O][C@H1][Branch1][C][O][/C][=C][/C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=O]
InChI: InChI=1S/C14H16O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-9,13-14,16-18H,1H3/b4-2+,8-7+/t13-,14+/m0/s1
Topological polar surface area: 77.8
XLogP: 1.6
The molecule is the (1S,2R)-(+)-diastereoisomer of propoxyphene. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an enantiomer of a levopropoxyphene.
IUPAC name: [(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
SMILES: CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C
SELFIES: [C][C][C][=Branch1][C][=O][O][C@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][Branch1][C][C][C]
InChI: InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1
Topological polar surface area: 29.5
XLogP: 4.2
The molecule is an N-acylglycinate that is the conjugate base of N-dodecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-dodecanoylglycine.
IUPAC name: 2-(dodecanoylamino)acetate
SMILES: CCCCCCCCCCCC([O-])=NCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H27NO3/c1-2-3-4-5-6-7-8-9-10-11-13(16)15-12-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18)/p-1
Topological polar surface area: 69.2
XLogP: 4.9
The molecule is a 1-acyl-sn-glycerol that has hexadecanoyl (palmitoyl) as the 1-acyl group. It is a 1-acyl-sn-glycerol, a 1-monopalmitoylglycerol and a monoacylglycerol 16:0. It is an enantiomer of a 3-palmitoyl-sn-glycerol.
IUPAC name: [(2S)-2,3-dihydroxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1
Topological polar surface area: 66.8
XLogP: 6.3
The molecule is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z-octadecenoyl (oleoyl). It is a conjugate acid of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).
IUPAC name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
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][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]
InChI: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35-,38?,39-,40+,41-,42-,43?/m1/s1
Topological polar surface area: 210.0
XLogP: 10.4
The molecule is a trehalose phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of an alpha,alpha-trehalose 6-phosphate(2-).
IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][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][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
Topological polar surface area: 236.0
XLogP: -5.8
The molecule is a piperidinemonocarboxylic acid that is 4-phenylisonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It is an amino acid, a piperidinemonocarboxylic acid and a substituted aniline.
IUPAC name: 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylic acid
SMILES: Nc1ccc(CCN2CCC(C(=O)O)(c3ccccc3)CC2)cc1
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C20H24N2O2/c21-18-8-6-16(7-9-18)10-13-22-14-11-20(12-15-22,19(23)24)17-4-2-1-3-5-17/h1-9H,10-15,21H2,(H,23,24)
Topological polar surface area: 66.6
XLogP: 0.8