introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the L-enantiomer of methionine. It has a role as a nutraceutical, a micronutrient, an antidote to paracetamol poisoning, a human metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a methionine and a L-alpha-amino acid. It is a conjugate base of a L-methioninium. It is a conjugate acid of a L-methioninate. It is an enantiomer of a D-methionine. It is a tautomer of a L-methionine zwitterion.
IUPAC name: (2S)-2-amino-4-methylsulfanylbutanoic acid
SMILES: CSCC[C@H](N)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
Topological polar surface area: 88.6
XLogP: -1.9
The molecule is a chalcocarbonic acid, a thiocarbonyl compound and a one-carbon compound. It is a conjugate acid of a hydrogen trithiocarbonate.
IUPAC name: carbonotrithioic acid
SMILES: S=C(S)S
SELFIES: [S][=C][Branch1][C][S][S]
InChI: InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)
Topological polar surface area: 34.1
XLogP: 1.5
The molecule is a neolignan with formula C20H22O5, originally isolated from Piper kadsura. It has a role as a platelet-activating factor receptor antagonist and a plant metabolite. It is a bridged compound, a carbobicyclic compound, a cyclic ketone, an enone, a neolignan and a member of guaiacols.
IUPAC name: (1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione
SMILES: C=CCC1=C[C@@]2(OC)C(=O)[C@@H](C1=O)[C@H](c1ccc(O)c(OC)c1)[C@H]2C
SELFIES: [C][=C][C][C][=C][C@@][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C][Ring1][=Branch2][=O][C@H1][Branch1][S][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C20H22O5/c1-5-6-13-10-20(25-4)11(2)16(17(18(13)22)19(20)23)12-7-8-14(21)15(9-12)24-3/h5,7-11,16-17,21H,1,6H2,2-4H3/t11-,16+,17-,20+/m1/s1
Topological polar surface area: 72.8
XLogP: 3.0
The molecule is a 2-methyl-branched fatty aldehyde that is pentadecanal in which a hydrogen at position 2 has been replaced by a methyl group. It is a 2-methyl-branched fatty aldehyde and a saturated fatty aldehyde. It derives from a pentadecanal.
IUPAC name: 2-methylpentadecanal
SMILES: CCCCCCCCCCCCCC(C)C=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][=O]
InChI: InChI=1S/C16H32O/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17/h15-16H,3-14H2,1-2H3
Topological polar surface area: 17.1
XLogP: 7.1
The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).
IUPAC name: [(2R)-3-[hydroxy-[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][P][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][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22+,23+,24+,25+/m1/s1
Topological polar surface area: 303.0
XLogP: -0.6
The molecule is a hydroxylamine that is N-hydroxyquinolin-4-one in which the hydrogen at position 2 has been replaced by a (1E)-non-1-en-1-yl group. It is the most active agent produced by Pseudomonas aeruginosa that modulates the growth and virulence of Staphylococcus aureus; the corresponding Z isomer is inactive. It has a role as a bacterial metabolite and an antibacterial agent. It is a member of hydroxylamines, a quinolone, an organic heterobicyclic compound and an olefinic compound.
IUPAC name: 1-hydroxy-2-[(E)-non-1-enyl]quinolin-4-one
SMILES: CCCCCCC/C=C/c1cc(=O)c2ccccc2n1O
SELFIES: [C][C][C][C][C][C][C][/C][=C][/C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][O]
InChI: InChI=1S/C18H23NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h8-14,21H,2-7H2,1H3/b11-8+
Topological polar surface area: 40.5
XLogP: 5.4
The molecule is an aryl thiol that is thiophenol substituted at position 2 by an amino group. It has a role as a plant metabolite. It is a substituted aniline and an aryl thiol.
IUPAC name: 2-aminobenzenethiol
SMILES: Nc1ccccc1S
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][S]
InChI: InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2
Topological polar surface area: 27.0
XLogP: 1.4
The molecule is a glycol that is hexacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hexacosane.
IUPAC name: hexacosane-1,2-diol
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)CO
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][Branch1][C][O][C][O]
InChI: InChI=1S/C26H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(28)25-27/h26-28H,2-25H2,1H3
Topological polar surface area: 40.5
XLogP: 11.5
The molecule is an alkadiene that is hexa-1,4-diene substituted by methyl groups at positions 2 and 3 respectively. It has a role as a metabolite.
IUPAC name: (4E)-2,3-dimethylhexa-1,4-diene
SMILES: C=C(C)C(C)/C=C/C
SELFIES: [C][=C][Branch1][C][C][C][Branch1][C][C][/C][=C][/C]
InChI: InChI=1S/C8H14/c1-5-6-8(4)7(2)3/h5-6,8H,2H2,1,3-4H3/b6-5+
Topological polar surface area: 0.0
XLogP: 3.3
The molecule is a polycyclic cage compound that is a carboxamide obtained by the formal condensation of the amino group of 4-(acetylamino)-2-aminobutanoic acid with the carboxy group of the oxatetracyclic cage component. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a member of acetamides, a monocarboxylic acid, a cyclic ether, a cyclic ketone and a polycyclic cage.
IUPAC name: (2S)-4-acetamido-2-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]butanoic acid
SMILES: CC(O)=NCC[C@H](N=C(O)CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]31)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C][C][C@H1][Branch2][Ring2][Branch2][N][=C][Branch1][C][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][=C][C@][C][C@H1][C][C@H1][Branch1][O][O][C@@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2][C@H1][Ring1][#Branch2][Ring1][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H32N2O6/c1-13(26)24-9-6-15(20(29)30)25-18(28)5-7-21(2)17(27)4-8-23-11-14-10-16(19(21)23)31-22(14,3)12-23/h4,8,14-16,19H,5-7,9-12H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)/t14-,15+,16+,19+,21-,22+,23+/m1/s1
Topological polar surface area: 122.0
XLogP: 0.7
The molecule is an organic heteropentacyclic compound obtained by cyclodimerisation of ascorbic acid. It is an organic heteropentacyclic compound, a tetrol and a cyclic hemiketal.
IUPAC name: 6,10,12,16-tetrahydroxy-2,4,8,11,14,18-hexaoxapentacyclo[10.6.0.01,15.03,7.03,10]octadecane-9,13-dione
SMILES: O=C1OC2C(O)COC23OC24OCC(O)C2OC(=O)C4(O)OC13O
SELFIES: [O][=C][O][C][C][Branch1][C][O][C][O][C][Ring1][=Branch1][O][C][O][C][C][Branch1][C][O][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][O][O][C][Ring2][Ring1][=Branch1][Ring1][#C][O]
InChI: InChI=1S/C12H12O12/c13-3-1-19-11-5(3)21-7(15)9(11,17)23-10(18)8(16)22-6-4(14)2-20-12(6,10)24-11/h3-6,13-14,17-18H,1-2H2
Topological polar surface area: 170.0
XLogP: -4.3
The molecule is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine.
IUPAC name: 3-methyl-7H-purine-2,6-dione
SMILES: Cn1c(=O)nc(O)c2nc[nH]c21
SELFIES: [C][N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][O]
InChI: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
Topological polar surface area: 78.1
XLogP: -0.7
The molecule is an amino octasaccharide consisting of four beta-D-galactopyranosyl-(1->4)-beta-D-N-acetylglucosamine disaccharides linked together by (1->3) glycosidic linkage, but with beta-D-glucopyranose replacing beta-D-N-acetylglucosamine as the terminal monosaccharide.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](N=C(C)O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)O[C@@H]7CO)[C@@H]6O)O[C@@H]5CO)[C@@H]4O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][#Branch2][Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][=Branch2][Ring1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][#Branch1][=Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][=Branch1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@@H1][Ring2][Ring2][C][C][O][C@@H1][Ring2][Ring2][=C][O][O][C@@H1][Ring2][Branch1][O][C][O][C@@H1][Ring2][=Branch1][#Branch1][O][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][Ring2][#Branch1][=N][O]
InChI: InChI=1S/C54H91N3O41/c1-12(66)55-23-30(73)40(92-51-36(79)33(76)26(69)15(4-58)85-51)20(9-63)89-48(23)96-44-27(70)16(5-59)86-52(37(44)80)93-41-21(10-64)90-49(24(31(41)74)56-13(2)67)97-45-28(71)17(6-60)87-53(38(45)81)94-42-22(11-65)91-50(25(32(42)75)57-14(3)68)98-46-29(72)18(7-61)88-54(39(46)82)95-43-19(8-62)84-47(83)35(78)34(43)77/h15-54,58-65,69-83H,4-11H2,1-3H3,(H,55,66)(H,56,67)(H,57,68)/t15-,16-,17-,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+/m1/s1
Topological polar surface area: 691.0
XLogP: -16.0
The molecule is a sphingomyelin 34:1 obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has a role as a Papio hamadryas metabolite. It derives from a hexadecasphing-4-enine and an octadecanoic acid.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1
Topological polar surface area: 108.0
XLogP: 12.3
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as (9Z,12Z)-octadecadienoyl and octadecanoyl respectively. It is a diacylglycerol 36:2 and a 1,2-diacyl-sn-glycerol. It derives from a linoleic acid and an octadecanoic acid.
IUPAC name: [(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] octadecanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)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][Ring1][C][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/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,40H,3-10,12,14-16,18,20-36H2,1-2H3/b13-11-,19-17-/t37-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.6
The molecule is a 1,2-diacyl-sn-glycerol where icosanoyl and oleoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an icosanoic acid.
IUPAC name: [(2S)-3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropyl] icosanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC
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][Branch1][Ring1][C][O][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]
InChI: InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39,42H,3-17,19-20,22-38H2,1-2H3/b21-18-/t39-/m0/s1
Topological polar surface area: 72.8
XLogP: 16.4
The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the guanidino group of 5-guanidino-3-methyl-2-oxopentanoic acid; major species at pH 7.3. It is a tautomer of a 5-guanidino-3-methyl-2-oxopentanoic acid.
IUPAC name: 5-(diaminomethylideneazaniumyl)-3-methyl-2-oxopentanoate
SMILES: CC(CCNC(=N)N)C(=O)C(=O)O
SELFIES: [C][C][Branch1][=Branch2][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10)
Topological polar surface area: 123.0
XLogP: -0.4
The molecule is a short-chain fatty acid anion that is the conjugate base of butyric acid, obtained by deprotonation of the carboxy group. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a metabolite and a human metabolite. It is a conjugate base of a butyric acid.
IUPAC name: butanoate
SMILES: CCCC(=O)[O-]
SELFIES: [C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1
Topological polar surface area: 40.1
XLogP: 1.4
The molecule is a diadenosyl triphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(3)-positions. It has a role as a mouse metabolite. It is a conjugate acid of a P(1),P(3)-bis(5'-adenosyl) triphosphate(4-).
IUPAC name: bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[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][Branch1][=Branch2][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][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][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Topological polar surface area: 387.0
XLogP: -7.2
The molecule is a withanolide that is 27-deoxywithaferin A substituted by a hydroxy group at position 19. Isolated from Physalis longifolia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid. It derives from a withaferin A.
IUPAC name: (1S,2S,6S,7R,9R,11S,12S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILES: CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1
SELFIES: [C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][=C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][O][C@][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][Ring1][C][O][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
Topological polar surface area: 96.4
XLogP: 3.9
The molecule is a phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
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][Branch2][C][O][C][=Branch1][C][=O][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][O][C][C][N]
InChI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1
Topological polar surface area: 139.0
XLogP: 12.7
The molecule is an oxo monocarboxylic acid that is (+)-abscisic acid substituted by a hydroxy group at position 9'. It has a role as a plant metabolite. It is an oxo monocarboxylic acid, a primary alcohol and a tertiary alcohol. It derives from a (+)-abscisic acid.
IUPAC name: (2Z,4E)-5-[(1R,6S)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
SMILES: CC1=CC(=O)C[C@@](C)(CO)[C@@]1(O)/C=C/C(C)=C\C(=O)O
SELFIES: [C][C][=C][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@][Ring1][#Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15+/m0/s1
Topological polar surface area: 94.8
XLogP: 0.9
The molecule is a homoflavonoid that is isochromeno[4,3-b]chromen-7(5H)-one substituted by hydroxy groups at positions 3, 4, 8 and 10. Isolated from Ophioglossum petiolatum, it exhibits anti-HBV activity. It has a role as an anti-HBV agent and a plant metabolite. It is a polyphenol, a hydroxy homoflavonoid and an organic heterotetracyclic compound.
IUPAC name: 3,4,8,10-tetrahydroxy-5H-isochromeno[4,3-b]chromen-7-one
SMILES: O=c1c2c(oc3cc(O)cc(O)c13)-c1ccc(O)c(O)c1CO2
SELFIES: [O][=C][C][=C][Branch2][Ring1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][O][Ring2][Ring1][Branch1]
InChI: InChI=1S/C16H10O7/c17-6-3-10(19)12-11(4-6)23-15-7-1-2-9(18)13(20)8(7)5-22-16(15)14(12)21/h1-4,17-20H,5H2
Topological polar surface area: 116.0
XLogP: 2.1
The molecule is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of dodecanoic (lauric) acid. It derives from a dodecanoic acid. It is a conjugate acid of a dodecanoyl-AMP(1-).
IUPAC name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dodecanoate
SMILES: CCCCCCCCCCCC(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=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]
InChI: InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1
Topological polar surface area: 192.0
XLogP: 2.2
The molecule is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at position 1 by a carboxy group. It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic carboxylic acid. It is a conjugate acid of a 5,10-dihydrophenazine-1-carboxylate.
IUPAC name: 5,10-dihydrophenazine-1-carboxylic acid
SMILES: O=C(O)c1cccc2c1Nc1ccccc1N2
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2]
InChI: InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,14-15H,(H,16,17)
Topological polar surface area: 61.4
XLogP: 2.5
The molecule is the monosodium salt of ertapenem. It is used for the treatment of moderate to severe susceptible infections including intra-abdominal and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It is more stable to renal dehydropeptidase I tham imipenem, and so unlike imipenem, its use with cilastatin, which inhibits the enzyme, is not required. It has a role as an antibacterial drug. It contains an ertapenem(1-).
IUPAC name: sodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C([O-])=Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12.[Na+]
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch2][Ring1][S][S][C@@H1][C][N][C@H1][Branch2][Ring1][Branch1][C][Branch1][C][O-1][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][Ring1][P][C@H1][Branch1][C][C][C@H1][Ring2][Ring1][=C][Ring2][Ring1][O].[Na+1]
InChI: InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1
Topological polar surface area: 192.0
The molecule is a prenylcysteine where the prenyl moiety is attached to the side-chain sulfur atom of L-cysteine. It is a prenylcysteine, a L-cysteine thioether and a S-hydrocarbyl-L-cysteine. It is a tautomer of a S-prenyl-L-cysteine zwitterion.
IUPAC name: (2R)-2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid
SMILES: CC(C)=CCSC[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][=C][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
Topological polar surface area: 88.6
XLogP: -1.2