introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 6beta positions have been replaced by hydroxy groups. Found in the seeds of the downy thorn-apple, Datura innoxia. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane.
IUPAC name: (3S,4aR,5R,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,5-diol
SMILES: CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Ring2][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C@H1][Branch1][C][O][C][C@][Ring1][#C][Ring2][Ring1][Ring2][C][C@@H1][Ring2][Ring1][#Branch2][C][Ring2][Ring1][#C]
InChI: InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1
Topological polar surface area: 40.5
XLogP: 7.8
The molecule is a phosphatidylcholine 36:0 in which both phosphatidyl acyl groups are specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid.
IUPAC name: [(2R)-2,3-di(octadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)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][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][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/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 15.6
The molecule is an organoammonium salt resulting from the formal reaction of the carboxy group of (S)-imazapyr with isopropylamine. It contains an isopropylaminium and a (S)-imazapyr(1-). It is an enantiomer of a (R)-imazapyr-isopropylammonium.
IUPAC name: 2-[(4S)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]pyridine-3-carboxylate;propan-2-ylazanium
SMILES: CC(C)N.CC(C)[C@]1(C)NC(c2ncccc2C(=O)O)=NC1=O
SELFIES: [C][C][Branch1][C][C][N].[C][C][Branch1][C][C][C@][Branch1][C][C][N][C][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=N][C][Ring1][#C][=O]
InChI: InChI=1S/C13H15N3O3.C3H9N/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9;1-3(2)4/h4-7H,1-3H3,(H,17,18)(H,15,16,19);3H,4H2,1-2H3/t13-;/m0./s1
Topological polar surface area: 122.0
The molecule is a 4-oxo monocarboxylic acid that is (Z)-pent-2-enoic acid in which the 4-position has been oxidised to the corresponding ketone. It derives from a pent-2-enoic acid.
IUPAC name: (Z)-4-oxopent-2-enoic acid
SMILES: CC(=O)/C=C\C(=O)O
SELFIES: [C][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/b3-2-
Topological polar surface area: 54.4
XLogP: -0.3
The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide.
IUPAC name: [3-hydroxy-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]azanium
SMILES: [NH3+]C(CO)C(O)=NNCc1ccc(O)c(O)c1O
SELFIES: [NH3+1][C][Branch1][Ring1][C][O][C][Branch1][C][O][=N][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O]
InChI: InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)/p+1
Topological polar surface area: 150.0
XLogP: -1.3
The molecule is a triazolopyrimidine that consists of 3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing amino and oxo substituents at positions 5 and 7 respectively. It has a role as an antimetabolite, an antineoplastic agent and an EC 2.4.2.1 (purine-nucleoside phosphorylase) inhibitor. It is a member of triazolopyrimidines and a nucleobase analogue.
IUPAC name: 5-amino-2,6-dihydrotriazolo[4,5-d]pyrimidin-7-one
SMILES: N=c1nc(O)c2nn[nH]c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=N][NH1][C][=Ring1][Branch1][NH1][Ring1][#Branch2]
InChI: InChI=1S/C4H4N6O/c5-4-6-2-1(3(11)7-4)8-10-9-2/h(H4,5,6,7,8,9,10,11)
Topological polar surface area: 109.0
XLogP: -1.5
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of N-methylanthranilic acid with methanol. It has a role as a fungal metabolite, a plant metabolite and an animal metabolite. It is a benzoate ester, a methyl ester, a secondary amino compound and a substituted aniline. It derives from a N-methylanthranilic acid.
IUPAC name: methyl 2-(methylamino)benzoate
SMILES: CNc1ccccc1C(=O)OC
SELFIES: [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3
Topological polar surface area: 38.3
XLogP: 2.3
The molecule is a dicarboxylic acid dianion obtained by deprotonation of the two carboxy goups of bromosuccinic acid. It derives from a succinate(2-). It is a conjugate base of a bromosuccinic acid.
IUPAC name: 2-bromobutanedioate
SMILES: O=C([O-])CC(Br)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][C][Br][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)/p-2
Topological polar surface area: 80.3
XLogP: 1.4
The molecule is a dipeptide formed from L-histidine and L-alanine residues. It has a role as a metabolite. It is a tautomer of a His-Ala zwitterion.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
SMILES: C[C@H](N=C(O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1
Topological polar surface area: 121.0
XLogP: -3.5
The molecule is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying a hydroperoxy substituent at position 14. It is a docosanoid, a hydroperoxy fatty acid and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosapentaenoate.
IUPAC name: (7Z,10Z,12E,16Z,19Z)-14-hydroperoxydocosa-7,10,12,16,19-pentaenoic acid
SMILES: CC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCCCC(=O)O)OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][Branch2][Ring1][C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10,12-13,15-16,19,21,25H,2,5,8-9,11,14,17-18,20H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,15-12-,19-16+
Topological polar surface area: 66.8
XLogP: 5.6
The molecule is the R-enantiomer of 3-hydroxybutyric acid. Involved in the synthesis and degradation of ketone bodies, it can be used as an energy source by the brain during hypoglycaemia, and for the synthesis of biodegradable plastics. It is a sex pheremone in the European spider Linyphia triangularis. It has a role as a human metabolite, a pheromone and a fungal metabolite. It is a ketone body and a 3-hydroxybutyric acid. It is a conjugate acid of a (R)-3-hydroxybutyrate. It is an enantiomer of a (S)-3-hydroxybutyric acid.
IUPAC name: (3R)-3-hydroxybutanoic acid
SMILES: C[C@@H](O)CC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
Topological polar surface area: 57.5
XLogP: -0.5
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-methionine sulfoximine; major miscrospecies at pH 7.3. It is a tautomer of a L-methionine sulfoximine.
IUPAC name: (2S)-2-azaniumyl-4-(methylsulfonimidoyl)butanoate
SMILES: CS(=N)(=O)CC[C@H](N)C(=O)O
SELFIES: [C][S][=Branch1][C][=N][=Branch1][C][=O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1
Topological polar surface area: 117.0
XLogP: -1.2
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4beta. It derives from a L-ornithine and a D-aspartic acid.
IUPAC name: (2R)-2-[[(2S)-2,5-diaminopentanoyl]amino]butanedioic acid
SMILES: NCCC[C@H](N)C(O)=N[C@H](CC(=O)O)C(=O)O
SELFIES: [N][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H17N3O5/c10-3-1-2-5(11)8(15)12-6(9(16)17)4-7(13)14/h5-6H,1-4,10-11H2,(H,12,15)(H,13,14)(H,16,17)/t5-,6+/m0/s1
Topological polar surface area: 156.0
XLogP: -7.0
The molecule is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as octaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoic acid.
IUPAC name: 4-carboxy-2-methoxy-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenolate
SMILES: COc1cc(C(=O)O)cc(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1[O-]
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch2][Branch1][=Branch2][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][=C][Ring2][Ring2][P][O-1]
InChI: InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+
Topological polar surface area: 69.6
XLogP: 16.6
The molecule is a tripeptide composed of L-methionine, L-alanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-methionine, a L-alanine and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]butanedioic acid
SMILES: CSCC[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H21N3O6S/c1-6(14-11(19)7(13)3-4-22-2)10(18)15-8(12(20)21)5-9(16)17/h6-8H,3-5,13H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)/t6-,7-,8-/m0/s1
Topological polar surface area: 184.0
XLogP: -3.7
The molecule is a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [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][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C42H85N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-41(46)42(47)43-39(37-51-52(48,49)50-36-35-44(4,5)6)40(45)33-30-27-24-22-19-20-23-26-29-32-38(2)3/h30,33,38-41,45-46H,7-29,31-32,34-37H2,1-6H3,(H-,43,47,48,49)/b33-30+/t39-,40+,41?/m0/s1
Topological polar surface area: 128.0
XLogP: 12.9
The molecule is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 2-(2-oxotetrahydrofuran-3-yl)ethyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia limbata) and acts as a lipoxygenase inhibitor. It has a role as a metabolite and a lipoxygenase inhibitor. It is a diterpenoid, a carbobicyclic compound, a gamma-lactone, a monocarboxylic acid and a member of octahydronaphthalenes.
IUPAC name: (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILES: C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCC1CCOC1=O
SELFIES: [C][C@@H1][C][C][C@@][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][C][C@@H1][Ring1][#Branch2][C@@][Ring1][=C][Branch1][C][C][C][C][C][C][C][O][C][Ring1][Branch1][=O]
InChI: InChI=1S/C20H30O4/c1-13-7-10-20(3)15(17(21)22)5-4-6-16(20)19(13,2)11-8-14-9-12-24-18(14)23/h5,13-14,16H,4,6-12H2,1-3H3,(H,21,22)/t13-,14?,16-,19+,20+/m1/s1
Topological polar surface area: 63.6
XLogP: 5.0
The molecule is the acetate ester formed between acetic acid and ethanol. It has a role as a polar aprotic solvent, an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor, a metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester, an ethyl ester and a volatile organic compound.
IUPAC name: ethyl acetate
SMILES: CCOC(C)=O
SELFIES: [C][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
Topological polar surface area: 26.3
XLogP: 0.7
The molecule is a methyl-branched fatty acid that is octadecanoic acid substituted by a methyl group at position 16. It has a role as an animal metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid.
IUPAC name: 16-methyloctadecanoic acid
SMILES: CCC(C)CCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H38O2/c1-3-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
Topological polar surface area: 37.3
XLogP: 8.5
The molecule is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has a role as a human xenobiotic metabolite and a nephrotoxic agent. It is a glutathione conjugate, an aryl sulfide and a member of hydroquinones. It is a conjugate acid of a 2-(glutathion-S-yl)-1,4-hydroquinone(1-).
IUPAC name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,5-dihydroxyphenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=N[C@@H](CSc1cc(O)ccc1O)C(O)=NCC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring2][Ring2][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][S][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1
Topological polar surface area: 225.0
XLogP: -3.3
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 14(S)-HPDHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a 14(S)-HPDHE.
IUPAC name: (4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroperoxydocosa-4,7,10,12,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-])OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@@H1][Branch2][Ring1][C][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1][O][O]
InChI: InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
Topological polar surface area: 69.6
XLogP: 5.8
The molecule is an organic heteropentacyclic compound that is 2H-pyrano[3',4',5'',6'']-pterocarpene substituted by a hydroxy group at position 7, a methoxy group at position 5 and geminal methyl groups at position 2''. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, an ether and a member of phenols.
IUPAC name: 9-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),5(10),6,8,14(19),15,20-octaen-7-ol
SMILES: COc1cc(O)cc2c1-c1oc3c4c(ccc3c1CO2)OC(C)(C)C=C4
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][O][C][=C][C][=Branch1][=N][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][O][Ring1][=N][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C]
InChI: InChI=1S/C21H18O5/c1-21(2)7-6-13-15(26-21)5-4-12-14-10-24-17-9-11(22)8-16(23-3)18(17)20(14)25-19(12)13/h4-9,22H,10H2,1-3H3
Topological polar surface area: 61.1
XLogP: 4.1
The molecule is a 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 5-hydroxymethyldeoxycytidylate(2-).
IUPAC name: [(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1CO
SELFIES: [N][=C][N][=C][Branch1][C][O][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][=C][Ring2][Ring1][Ring1][C][O]
InChI: InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
Topological polar surface area: 175.0
XLogP: -3.6
The molecule is an aryl sulfide that is used (as its mesylate salt) for treatment of HIV and also exhibits some anticancer properties. It has a role as a HIV protease inhibitor and an antineoplastic agent. It is a member of benzamides, a member of phenols, an aryl sulfide, a secondary alcohol, a tertiary amino compound and an organic heterobicyclic compound. It is a conjugate base of a nelfinavir(1+).
IUPAC name: (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
SMILES: Cc1c(O)cccc1C(O)=N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(O)=NC(C)(C)C
SELFIES: [C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][Branch1][C][O][=N][C][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Topological polar surface area: 127.0
XLogP: 5.7
The molecule is a papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from an alpha-lactose.
IUPAC name: [(3S,3'R,4'R,5'R,6'R)-3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
SMILES: CCC(O)/C=C/C=C/C=C/C(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(=O)/C=C/C=C/C[C@H](O)/C(C)=C/C=C/CC[C@@H](C)CC)[C@@H](O)[C@@]3(OCc4cc(O)cc(O)c43)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][Branch1][C][O][/C][=C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch2][Ring1][=C][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C][C@H1][Branch1][C][O][/C][Branch1][C][C][=C][/C][=C][/C][C][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C@@][Branch2][Ring1][Ring1][O][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring1][O][O][C@@H1][Ring2][Ring2][=Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][P][O]
InChI: InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28-,31?,33-,35+,36+,40-,41-,42+,43+,44-,45+,46-,47-/m0/s1
Topological polar surface area: 272.0
XLogP: 3.5
The molecule is a selenomethionine consisting of L-selenomethionine having an adenosyl group attached to the selenium. It has a role as a mouse metabolite. It is a member of adenosines, a member of selenomethionines and an organic cation. It is a tautomer of a L-adenosylselenomethionine zwitterion.
IUPAC name: [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylselanium
SMILES: C[Se+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
SELFIES: [C][Se+1][Branch1][N][C][C][C@H1][Branch1][C][N][C][=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/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
Topological polar surface area: 183.0
The molecule is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z)-octadecadienoic acid. It is a trans-2-enoyl-CoA and an octadecadienoyl-CoA. It is a conjugate acid of a (2E,11Z)-octadecadienoyl-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] (2E,11Z)-octadeca-2,11-dienethioate
SMILES: CCCCCC/C=C\CCCCCCC/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]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][/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/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,18-19,26-28,32-34,38,49-50H,4-8,11-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b10-9-,19-18+/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 389.0
XLogP: 1.7